diff --git a/.vscode/launch.json b/.vscode/launch.json
index 7e14828fbfc67b4a83f3e7a38cc3703388a3224c..45f353f6037f90e4c8a7fa8bb5d291991391278e 100644
--- a/.vscode/launch.json
+++ b/.vscode/launch.json
@@ -57,6 +57,47 @@
"-sv", "tests/test_normalizing.py::test_normalizer[parsers/crystal-tests/data/parsers/crystal/si.out]"
]
},
+ {
+ "name": "Python: cp2k normalizer test",
+ "type": "python",
+ "request": "launch",
+ "cwd": "${workspaceFolder}",
+ "program": "${workspaceFolder}/.pyenv/bin/pytest",
+ "args": [
+ "-sv", "tests/test_normalizing.py::test_normalizer[parsers/cp2k-tests/data/parsers/cp2k/si_bulk8.out]"
+ ]
+ },
+ {
+ "name": "Python: cpmd normalizer test",
+ "type": "python",
+ "request": "launch",
+ "cwd": "${workspaceFolder}",
+ "program": "${workspaceFolder}/.pyenv/bin/pytest",
+ "args": [
+ "-sv", "tests/test_normalizing.py::test_normalizer[parsers/cpmd-tests/data/parsers/cpmd/geo_output.out]"
+ ]
+ },
+ {
+ "name": "Python: wien2k normalizer test",
+ "type": "python",
+ "request": "launch",
+ "cwd": "${workspaceFolder}",
+ "program": "${workspaceFolder}/.pyenv/bin/pytest",
+ "args": [
+ "-sv", "tests/test_normalizing.py::test_normalizer[parsers/wien2k-tests/data/parsers/wien2k/AlN/AlN_ZB.scf]"
+ ]
+ },
+
+ {
+ "name": "Python: test_parsing match test",
+ "type": "python",
+ "request": "launch",
+ "cwd": "${workspaceFolder}",
+ "program": "${workspaceFolder}/.pyenv/bin/pytest",
+ "args": [
+ "-sv", "tests/test_parsing.py::test_match"
+ ]
+ },
{
"name": "Python: nwchem normalizer test h2o sp test",
"type": "python",
@@ -67,6 +108,16 @@
"-sv", "tests/test_normalizing.py::test_normalizer[parsers/nwchem-tests/data/parsers/nwchem/sp_output.out]"
]
},
+ {
+ "name": "Python: Vasp XML test",
+ "type": "python",
+ "request": "launch",
+ "cwd": "${workspaceFolder}",
+ "program": "${workspaceFolder}/.pyenv/bin/pytest",
+ "args": [
+ "-sv", "tests/test_normalizing.py::test_normalizer[parsers/vasp-tests/data/parsers/vasp/vasp.xml]"
+ ]
+ },
{
"name": "Python: Current File",
"type": "python",
diff --git a/nomad/dependencies.py b/nomad/dependencies.py
index 5b8cfa3a29bbed404647198fc7adf39b70aebcbe..23dd0e19b8596dba0796047c06a567032da6e4d0 100644
--- a/nomad/dependencies.py
+++ b/nomad/dependencies.py
@@ -226,6 +226,10 @@ dependencies = [
PythonGit(
name='parsers/bigdft',
git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-big-dft',
+ git_branch='nomad-fair'),
+ PythonGit(
+ name='parsers/wien2k',
+ git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-wien2k',
git_branch='nomad-fair')
]
diff --git a/nomad/normalizing/system.py b/nomad/normalizing/system.py
index e829ed225140883bac75f76c73247a7f56bb9e46..1dc8488cad9f1b77201ff674cf4accf0212dd1a4 100644
--- a/nomad/normalizing/system.py
+++ b/nomad/normalizing/system.py
@@ -33,6 +33,7 @@ class SystemNormalizer(SystemBasedNormalizer):
@staticmethod
def atom_label_to_num(atom_label):
+ # Take first three characters and make first letter capitalized.
atom_label = atom_label[:3].title()
for symbol_length in reversed(range(1, 4)):
@@ -79,7 +80,6 @@ class SystemNormalizer(SystemBasedNormalizer):
# Return w/out symmetry analysis since we don't have a sim_cell.
return None
-
self.pbc = section_system.get('configuration_periodic_dimensions', None)
# If no pbc is found assume there is no periodicity.
if self.pbc is None:
@@ -87,7 +87,6 @@ class SystemNormalizer(SystemBasedNormalizer):
# The pbc should be defined as a single-dimensional list.
if len(np.asarray(self.pbc).shape) == 2:
self.pbc = self.pbc[0, :]
-
# Build an ASE atoms object to feed into Matid.
try:
self.atoms = ase.Atoms(
@@ -105,6 +104,8 @@ class SystemNormalizer(SystemBasedNormalizer):
# Classify the material's system type.
self.system_type_classification()
# Analyze the symmetry of the material.
+ # TODO: @dansp, should we run the symmetry analysis on materials that have
+ # pbc = false, false, false?
self.symmetry_analysis()
def system_analysis(self) -> None:
diff --git a/nomad/parsing/__init__.py b/nomad/parsing/__init__.py
index 03085b6a042d2ed97dc66e1233971e65d3ae7566..d3f9af24cd81ae6e20ae46dc568c0a2cd1932528 100644
--- a/nomad/parsing/__init__.py
+++ b/nomad/parsing/__init__.py
@@ -116,7 +116,7 @@ parsers = [
LegacyParser(
python_git=dependencies['parsers/crystal'],
parser_class_name='crystalparser.CrystalParser',
- main_file_re=r'^.*\.out$', # This looks for files with .out
+ main_file_re=r'^.*\.out$',
main_contents_re=(
r'\s*[\*]{22,}' # Looks for '*' 22 times or more in a row.
r'\s*\*\s{20,}\*' # Looks for a '*' sandwhiched by whitespace.
@@ -124,37 +124,40 @@ parsers = [
r'\s*\*\s{10,}public \: (?P<minorVersion>[\d\.]+) \- .*\*'
)
),
+ # The main contents regex of CPMD was causing a catostrophic backtracking issue
+ # when searching through the first 500 bytes of main files. We decided
+ # to use only a portion of the regex to avoid that issue.
LegacyParser(
python_git=dependencies['parsers/cpmd'],
parser_class_name='cpmdparser.CPMDParser',
- main_file_re=r'^.*\.out$', # This looks for files with .out
+ main_file_re=r'^.*\.out$',
main_contents_re=(
- r'\s* \*\*\*\*\*\* \*\*\*\*\*\* \*\*\*\* \*\*\*\* \*\*\*\*\*\*\s*'
- r'\s* \*\*\*\*\*\*\* \*\*\*\*\*\*\* \*\*\*\*\*\*\*\*\*\* \*\*\*\*\*\*\*\s*'
- r'\s* \*\*\* \*\* \*\*\* \*\* \*\*\*\* \*\* \*\* \*\*\*\s*'
- r'\s* \*\* \*\* \*\*\* \*\* \*\* \*\* \*\* \*\*\s*'
- r'\s* \*\* \*\*\*\*\*\*\* \*\* \*\* \*\* \*\*\s*'
- r'\s* \*\*\* \*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\s*'
- r'\s* \*\*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\*\*\*\*\s*'
- r'\s* \*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\*\*\*\s*'
+ # r'\s+\*\*\*\*\*\* \*\*\*\*\*\* \*\*\*\* \*\*\*\* \*\*\*\*\*\*\s*'
+ # r'\s+\*\*\*\*\*\*\* \*\*\*\*\*\*\* \*\*\*\*\*\*\*\*\*\* \*\*\*\*\*\*\*\s+'
+ r'\*\*\* \*\* \*\*\* \*\* \*\*\*\* \*\* \*\* \*\*\*'
+ # r'\s+\*\* \*\* \*\*\* \*\* \*\* \*\* \*\* \*\*\s+'
+ # r'\s+\*\* \*\*\*\*\*\*\* \*\* \*\* \*\* \*\*\s+'
+ # r'\s+\*\*\* \*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\s+'
+ # r'\s+\*\*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\*\*\*\*\s+'
+ # r'\s+\*\*\*\*\*\* \*\* \*\* \*\* \*\*\*\*\*\*\s+'
)
),
LegacyParser(
python_git=dependencies['parsers/nwchem'],
parser_class_name='nwchemparser.NWChemParser',
- main_file_re=r'^.*\.out$', # This looks for files with .out
+ main_file_re=r'^.*\.out$',
main_contents_re=(
- r' Northwest Computational Chemistry Package \(NWChem\) \d+\.\d+'
- r' ------------------------------------------------------'
- r' Environmental Molecular Sciences Laboratory'
- r' Pacific Northwest National Laboratory'
- r' Richland, WA 99352'
+ r'\s+Northwest Computational Chemistry Package \(NWChem\) \d+\.\d+'
+ r'\s+------------------------------------------------------'
+ r'\s+Environmental Molecular Sciences Laboratory'
+ r'\s+Pacific Northwest National Laboratory'
+ r'\s+Richland, WA 99352'
)
),
LegacyParser(
python_git=dependencies['parsers/bigdft'],
parser_class_name='bigdftparser.BigDFTParser',
- main_file_re=r'^.*\.out$', # This looks for files with .out
+ main_file_re=r'^.*\.out$',
main_contents_re=(
r'__________________________________ A fast and precise DFT wavelet code\s*'
r'\| \| \| \| \| \|\s*'
@@ -182,8 +185,15 @@ parsers = [
r'\| \| \| \| \| \| DDDDDD F TTTT\s*'
r'\|_____\|_____\|_____\|_____\|_____\|______ www\.bigdft\.org'
)
+ ),
+ LegacyParser(
+ python_git=dependencies['parsers/wien2k'],
+ parser_class_name='wien2kparser.Wien2kParser',
+ main_file_re=r'^.*\.scf$', # This looks for files with .scf
+ main_contents_re=r':ITE[0-9]+: 1. ITERATION'
)
]
+
""" Instanciation and constructor based config of all parsers. """
parser_dict = {parser.name: parser for parser in parsers} # type: ignore
diff --git a/nomad/parsing/parser.py b/nomad/parsing/parser.py
index 0267b4bc165d83a253dfc0a6ef2c88ef364657ba..8e452d240fca4a310528d1b8a8ef2cab9637b07d 100644
--- a/nomad/parsing/parser.py
+++ b/nomad/parsing/parser.py
@@ -86,12 +86,18 @@ class LegacyParser(Parser):
self._main_contents_re = re.compile(main_contents_re)
def is_mainfile(self, filename: str, open: Callable[[str], IO[Any]]) -> bool:
+ # Number of bytes to read at top of file. We might have to change this
+ # in the future since there is variable size information at the top of the
+ # file for instance for crystal parser.
+ num_bytes = 2000
if self._main_file_re.match(filename):
file = None
try:
file = open(filename)
- contents = file.read(500)
- return self._main_contents_re.match(contents) is not None
+
+ contents = file.read(num_bytes)
+ fake_var = self._main_contents_re.search(contents) is not None
+ return fake_var
finally:
if file:
file.close()
diff --git a/tests/data/parsers/bigdft/log-H-ixcLDA.out b/tests/data/parsers/bigdft/log-H-ixcLDA.out
deleted file mode 100644
index 6e0120a5a2ae82b35008f5be862a27ecbf02b41a..0000000000000000000000000000000000000000
--- a/tests/data/parsers/bigdft/log-H-ixcLDA.out
+++ /dev/null
@@ -1,555 +0,0 @@
----
- Code logo:
- "__________________________________ A fast and precise DFT wavelet code
- | | | | | |
- | | | | | | BBBB i gggggg
- |_____|_____|_____|_____|_____| B B g
- | | : | : | | | B B i g
- | |-0+--|-0+--| | | B B i g g
- |_____|__:__|__:__|_____|_____|___ BBBBB i g g
- | : | | | : | | B B i g g
- |--+0-| | |-0+--| | B B iiii g g
- |__:__|_____|_____|__:__|_____| B B i g g
- | | : | : | | | B BBBB i g g
- | |-0+--|-0+--| | | B iiiii gggggg
- |_____|__:__|__:__|_____|_____|__BBBBB
- | | | | : | | TTTTTTTTT
- | | | |--+0-| | DDDDDD FFFFF T
- |_____|_____|_____|__:__|_____| D D F TTTT T
- | | | | : | |D D F T T
- | | | |--+0-| |D D FFFF T T
- |_____|_____|_____|__:__|_____|D___ D F T T
- | | | : | | |D D F TTTTT
- | | |--+0-| | | D D F T T
- |_____|_____|__:__|_____|_____| D F T T
- | | | | | | D T T
- | | | | | | DDDDDD F TTTT
- |_____|_____|_____|_____|_____|______ www.bigdft.org "
-
- Reference Paper : The Journal of Chemical Physics 129, 014109 (2008)
- Version Number : 1.7.6.1
- Timestamp of this run : 2014-11-27 11:16:37.777
- Root process Hostname : localhost
- Number of MPI tasks : 1
- OpenMP parallelization : Yes
- Maximal OpenMP threads per MPI task : 8
- #------------------------------------------------------------------ Code compiling options
- Compilation options:
- Configure arguments:
- " 'FC=ifort' 'CC=icc' 'CCFLAGS=-O3' '--with-ext-linalg=-lmkl_solver_lp64_sequential
- -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group
- -lpthread' '--disable-mpi' '--enable-pseudoCFLAGS=-O3' 'CFLAGS=-O2' 'CXXFLAGS=-O3'
- 'FCFLAGS=-openmp -O3' '--disable-bindings' 'CXX=g++' 'F77=gfortran'"
- Compilers (CC, FC, CXX) : [ icc, ifort, g++ ]
- Compiler flags:
- CFLAGS : -O2
- FCFLAGS : -openmp -O3
- CXXFLAGS : -O3
- #------------------------------------------------------------------------ Input parameters
- radical : H-ixcLDA-Yes-1.4-cr12
- dft:
- ixc : -20 # Exchange-correlation parameter (LDA=1,PBE=11)
- hgrids : 1.4 # Grid spacing in the three directions (bohr)
- rmult: [12.0, 8.0] # c(f)rmult*radii_cf(:,1(2))=coarse(fine) atom-based radius
- output_denspot : 2 # Output of the density or the potential
- gnrm_cv : 1.e-7 # convergence criterion gradient
- disablesym : Yes # Disable the symmetry detection
- ncharge : 0 # Charge of the system
- elecfield: [0., 0., 0.] # Electric field (Ex,Ey,Ez)
- nspin : 1 # Spin polarization treatment
- mpol : 0 # Total magnetic moment
- itermax : 50 # Max. iterations of wfn. opt. steps
- itermin : 0 # Min. iterations of wfn. opt. steps
- nrepmax : 1 # Max. number of re-diag. runs
- ncong : 6 # No. of CG it. for preconditioning eq.
- idsx : 6 # Wfn. diis history
- dispersion : 0 # Dispersion correction potential (values 1,2,3,4,5), 0=none
- inputpsiid : 0 # Input guess wavefunctions
- output_wf : 0 # Output of the wavefunctions
- rbuf : 0. # Length of the tail (AU)
- ncongt : 30 # No. of tail CG iterations
- norbv : 0 # Davidson subspace dimension (No. virtual orbitals)
- nvirt : 0 # No. of virtual orbs
- nplot : 0 # No. of plotted orbs
- perf:
- multipole_preserving : Yes # (EXPERIMENTAL) Preserve the multipole moment of the ionic density
- outdir : ./ # Writing directory
- debug : No # Debug option
- fftcache : 8192 # Cache size for the FFT
- accel : NO # Acceleration (hardware)
- ocl_platform : ~ # Chosen OCL platform
- ocl_devices : ~ # Chosen OCL devices
- blas : No # CUBLAS acceleration
- projrad : 15. # Radius of the projector as a function of the maxrad
- exctxpar : OP2P # Exact exchange parallelisation scheme
- ig_diag : Yes # Input guess (T=Direct, F=Iterative) diag. of Ham.
- ig_norbp : 5 # Input guess Orbitals per process for iterative diag.
- ig_blocks: [300, 800] # Input guess Block sizes for orthonormalisation
- ig_tol : 1e-4 # Input guess Tolerance criterion
- methortho : 0 # Orthogonalisation
- rho_commun : DEF # Density communication scheme (DBL, RSC, MIX)
- psolver_groupsize : 0 # Size of Poisson Solver taskgroups (0=nproc)
- psolver_accel : 0 # Acceleration of the Poisson Solver (0=none, 1=CUDA)
- unblock_comms : OFF # Overlap Communications of fields (OFF,DEN,POT)
- linear : OFF # Linear Input Guess approach
- tolsym : 1e-8 # Tolerance for symmetry detection
- signaling : No # Expose calculation results on Network
- signaltimeout : 0 # Time out on startup for signal connection (in seconds)
- domain : ~ # Domain to add to the hostname to find the IP
- inguess_geopt : 0 # Input guess to be used during the optimization
- store_index : Yes # Store indices or recalculate them for linear scaling
- verbosity : 2 # Verbosity of the output
- psp_onfly : Yes # Calculate pseudopotential projectors on the fly
- pdsyev_blocksize : -8 # SCALAPACK linear scaling blocksize
- pdgemm_blocksize : -8 # SCALAPACK linear scaling blocksize
- maxproc_pdsyev : 4 # SCALAPACK linear scaling max num procs
- maxproc_pdgemm : 4 # SCALAPACK linear scaling max num procs
- ef_interpol_det : 1.e-12 # FOE max determinant of cubic interpolation matrix
- ef_interpol_chargediff : 10. # FOE max charge difference for interpolation
- mixing_after_inputguess : 1 # Mixing step after linear input gues
- iterative_orthogonalization : No # Iterative_orthogonalization for input guess orbitals
- check_sumrho : 2 # Enables linear sumrho check
- check_overlap : 2 # Enables linear overlap check
- experimental_mode : No # Activate the experimental mode in linear scaling
- write_orbitals : No # Linear scaling write KS orbitals for cubic restart (might take lot of disk space!)
- explicit_locregcenters : No # Linear scaling explicitely specify localization centers
- calculate_KS_residue : Yes # Linear scaling calculate Kohn-Sham residue
- intermediate_forces : No # Linear scaling calculate intermediate forces
- kappa_conv : 0.1 # Exit kappa for extended input guess (experimental mode)
- evbounds_nsatur : 3 # Number of FOE cycles before the eigenvalue bounds are shrinked (linear)
- evboundsshrink_nsatur : 4 # maximal number of unsuccessful eigenvalue bounds shrinkings
- method_updatekernel : 0 # linear scaling update density kernel during the sup. func. optimization (0
- # purification, 1 FOE, 2 renormalization)
- purification_quickreturn : No # linear scaling quick return in purification
- adjust_FOE_temperature : Yes # linear scaling dynamic adjustment of the decay length of the FOE error function
- calculate_gap : No # linear scaling calculate the HOMO LUMO gap
- loewdin_charge_analysis : No # linear scaling perform a Loewdin charge analysis at the end of the calculation
- check_matrix_compression : Yes # linear scaling perform a check of the matrix compression routines
- correction_co_contra : No # linear scaling correction covariant / contravariant gradient
- fscale_lowerbound : 5.e-3 # linear scaling lower bound for the error function decay length
- fscale_upperbound : 5.e-2 # linear scaling upper bound for the error function decay length
- FOE_restart : 0 # Restart method to be used for the FOE method
- imethod_overlap : 1 # method to calculate the overlap matrices (1=old, 2=new)
- enable_matrix_taskgroups : True # enable the matrix taskgroups
- posinp:
- positions:
- - H: [0.0, 0.0, 0.0]
- Frozen : fxyz
- IGSpin : 1
- properties:
- format : yaml
- psppar.H:
- Pseudopotential type : HGH-K
- Atomic number : 1
- No. of Electrons : 1
- Pseudopotential XC : 1
- Local Pseudo Potential (HGH convention):
- Rloc : 0.2
- Coefficients (c1 .. c4): [-4.1802368, 0.72507482, 0.0, 0.0]
- Radii of active regions (AU):
- Coarse : 1.463418464633951
- Fine : 0.2
- Coarse PSP : 0.0
- Source : PSP File
- kpt:
- method : manual # K-point sampling method
- kpt: # Kpt coordinates
- - [0., 0., 0.]
- wkpt: [1.] # Kpt weights
- bands : No # For doing band structure calculation
- geopt:
- method : none # Geometry optimisation method
- ncount_cluster_x : 1 # Maximum number of force evaluations
- frac_fluct : 1. # Fraction of force fluctuations. Stop if fmax < forces_fluct*frac_fluct
- forcemax : 0. # Max forces criterion when stop
- randdis : 0. # Random displacement amplitude
- betax : 4. # Stepsize for the geometry optimization
- mix:
- iscf : 0 # Mixing parameters
- itrpmax : 1 # Maximum number of diagonalisation iterations
- rpnrm_cv : 1e-4 # Stop criterion on the residue of potential or density
- norbsempty : 0 # No. of additional bands
- tel : 0. # Electronic temperature
- occopt : 1 # Smearing method
- alphamix : 0. # Multiplying factors for the mixing
- alphadiis : 2. # Multiplying factors for the electronic DIIS
- sic:
- sic_approach : none # SIC (self-interaction correction) method
- sic_alpha : 0. # SIC downscaling parameter
- tddft:
- tddft_approach : none # Time-Dependent DFT method
- lin_general:
- hybrid : No # activate the hybrid mode; if activated, only the low accuracy values will be relevant
- nit: [100, 100] # number of iteration with low/high accuracy
- rpnrm_cv: [1.e-12, 1.e-12] # convergence criterion for low/high accuracy
- conf_damping : -0.5 # how the confinement should be decreased, only relevant for hybrid mode; negative ->
- # automatic
- taylor_order : 0 # order of the Taylor approximation; 0 -> exact
- max_inversion_error : 1.d0 # linear scaling maximal error of the Taylor approximations to calculate the inverse of
- # the overlap matrix
- output_wf : 0 # output basis functions; 0 no output, 1 formatted output, 2 Fortran bin, 3 ETSF
- calc_dipole : No # calculate dipole
- calc_pulay: [No, No] # calculate Pulay forces (old/new version)
- subspace_diag : No # diagonalization at the end
- extra_states : 0 # extra states to optimize (dmin only)
- lin_basis:
- nit: [4, 5] # maximal number of iterations in the optimization of the
- # support functions
- idsx: [6, 6] # DIIS history for optimization of the support functions
- # (low/high accuracy); 0 -> SD
- gnrm_cv: [1.e-2, 1.e-4] # convergence criterion for the optimization of the support functions
- # (low/high accuracy)
- deltae_cv : 1.e-4 # total relative energy difference to stop the optimization ('experimental_mode' only)
- gnrm_dyn : 1.e-4 # dynamic convergence criterion ('experimental_mode' only)
- min_gnrm_for_dynamic : 1.e-3 # minimal gnrm to active the dynamic gnrm criterion
- alpha_diis : 1.0 # multiplicator for DIIS
- alpha_sd : 1.0 # initial step size for SD
- nstep_prec : 5 # number of iterations in the preconditioner
- fix_basis : 1.e-10 # fix the support functions if the density change is below this threshold
- correction_orthoconstraint : 1 # correction for the slight non-orthonormality in the orthoconstraint
- lin_kernel:
- nstep: [1, 1] # number of steps taken when updating the coefficients via
- # direct minimization for each iteration of
- # the density kernel loop
- nit: [5, 5] # number of iterations in the (self-consistent)
- # optimization of the density kernel
- idsx_coeff: [0, 0] # DIIS history for direct mininimization
- idsx: [0, 0] # mixing method; 0 -> linear mixing, >=1 -> Pulay mixing
- alphamix: [0.5, 0.5] # mixing parameter (low/high accuracy)
- gnrm_cv_coeff: [1.e-5, 1.e-5] # convergence criterion on the gradient for direct minimization
- rpnrm_cv: [1.e-10, 1.e-10] # convergence criterion (change in density/potential) for the kernel
- # optimization
- linear_method : DIAG # method to optimize the density kernel
- mixing_method : DEN # quantity to be mixed
- alpha_sd_coeff : 0.2 # initial step size for SD for direct minimization
- alpha_fit_coeff : No # update the SD step size by fitting a quadratic polynomial to the energy along the
- # direction of the gradient during direct
- # mininimization.
- eval_range_foe: [-0.5, 0.5] # lower and upper bound of the eigenvalue spectrum, will be adjusted
- # automatically if chosen unproperly
- fscale_foe : 2.e-2 # decay length of the error function
- lin_basis_params:
- nbasis : 4 # number of support functions per atom
- ao_confinement : 8.3e-3 # prefactor for the input guess confining potential
- confinement: [8.3e-3, 0.0] # prefactor for the confining potential (low/high accuracy)
- rloc: [7.0, 7.0] # localization radius for the support functions
- rloc_kernel : 9.0 # localization radius for the density kernel
- rloc_kernel_foe : 14.0 # cutoff radius for the FOE matrix vector multiplications
- #--------------------------------------------------------------------------------------- |
- Data Writing directory : ./data-H-ixcLDA-Yes-1.4-cr12/
- #---------------------------------- Input Atomic System (file: H-ixcLDA-Yes-1.4-cr12.yaml)
- Atomic System Properties:
- Number of atomic types : 1
- Number of atoms : 1
- Types of atoms : [ H ]
- Fixed atoms: [at. 0001(H) 111]
- Boundary Conditions : Free #Code: F
- Number of Symmetries : 0
- Space group : disabled
- #-------------- Geometry optimization Input Parameters (file: H-ixcLDA-Yes-1.4-cr12.geopt)
- Geometry Optimization Parameters:
- Maximum steps : 1
- Algorithm : none
- Random atomic displacement : 0.0E+00
- Fluctuation in forces : 1.0E+00
- Maximum in forces : 0.0E+00
- Steepest descent step : 4.0E+00
- Material acceleration : No #iproc=0
- #------------------------------------------------------------------------ Input parameters
- DFT parameters:
- eXchange Correlation:
- XC ID : &ixc -20
- Exchange-Correlation reference : "XC: Teter 93"
- XC functional implementation : libXC
- Reference Papers:
- - "Comput. Phys. Commun. 183, 2272 (2012)"
- - "S Goedecker, M Teter, J Hutter, PRB 54, 1703 (1996)"
- Spin polarization : No
- Basis set definition:
- Suggested Grid Spacings (a0) : [ 1.40, 1.40, 1.40 ]
- Coarse and Fine Radii Multipliers : [ 12.0, 8.0 ]
- Self-Consistent Cycle Parameters:
- Wavefunction:
- Gradient Norm Threshold : &gnrm_cv 1.0E-07
- CG Steps for Preconditioner : 6
- DIIS History length : 6
- Max. Wfn Iterations : &itermax 50
- Max. Subspace Diagonalizations : 1
- Input wavefunction policy : LCAO # 0
- Output wavefunction policy : none # 0
- Output grid policy : dens. + pot. # 2
- Output grid format : text # 0
- Virtual orbitals : 0
- Number of plotted density orbitals: 0
- Density/Potential:
- Max. Iterations : 1
- Post Optimization Parameters:
- Finite-Size Effect estimation:
- Scheduled : No
- #----------------------------------------------------------------------- System Properties
- Properties of atoms in the system:
- - Symbol : H #Type No. 01
- No. of Electrons : 1
- No. of Atoms : 1
- Radii of active regions (AU):
- Coarse : 1.46342
- Fine : 0.20000
- Coarse PSP : 0.00000
- Source : PSP File
- Grid Spacing threshold (AU) : 0.50
- #WARNING: Chosen Grid spacings seem too high for the H atom type. At you own risk!
- Pseudopotential type : HGH-K
- Local Pseudo Potential (HGH convention):
- Rloc : 0.20000
- Coefficients (c1 .. c4) : [ -4.18024, 0.72507, 0.00000, 0.00000 ]
- No. of projectors : 0
- PSP XC : "XC: Teter 93"
- #-------------------------------------------------------------------------- Atom Positions
- Atomic positions within the cell (Atomic and Grid Units):
- - H: {AU: [ 17.500, 17.500, 17.500 ], GU: [ 12.500, 12.500, 12.500 ]} # 0001
- Rigid Shift Applied (AU) : [ 17.500, 17.500, 17.500 ]
- Atomic structure:
- Positions:
- - {H: [ 17.50000000, 17.50000000, 17.50000000], # [ 12.50, 12.50, 12.50 ] 0001
- IGSpin: 1, Frozen: fxyz}
- Rigid Shift Applied (AU) : [ 17.500, 17.500, 17.500 ]
- #------------------------------------------------------------------------- Grid properties
- Box Grid spacings : [ 1.4000, 1.4000, 1.4000 ]
- Sizes of the simulation domain:
- AU : [ 35.000, 35.000, 35.000 ]
- Angstroem : [ 18.521, 18.521, 18.521 ]
- Grid Spacing Units : [ 25, 25, 25 ]
- High resolution region boundaries (GU):
- From : [ 12, 12, 12 ]
- To : [ 13, 13, 13 ]
- High Res. box is treated separately : Yes
- #------------------------------------------------------------------- Kernel Initialization
- Poisson Kernel Initialization:
- MPI tasks : 1
- OpenMP threads per MPI task : 8
- Poisson Kernel Creation:
- Boundary Conditions : Free
- Memory Requirements per MPI task:
- Density (MB) : 4.20
- Kernel (MB) : 4.36
- Full Grid Arrays (MB) : 4.05
- Wavefunctions Descriptors, full simulation domain:
- Coarse resolution grid:
- No. of segments : 492
- No. of points : 8240
- Fine resolution grid:
- No. of segments : 4
- No. of points : 8
- #---------------------------------------------------------------------- Occupation Numbers
- Total Number of Electrons : 1
- Spin treatment : Averaged
- #WARNING: Odd number of electrons, no closed shell system
- Orbitals Repartition:
- MPI tasks 0- 0 : 1
- Total Number of Orbitals : 1
- Input Occupation Numbers:
- - Occupation Numbers: {Orbital No. 1: 1.0000}
- Wavefunctions memory occupation for root MPI process: 0 MB 64 KB 832 B
- NonLocal PSP Projectors Descriptors:
- Creation strategy : On-the-fly
- Total number of projectors : 0
- Total number of components : 0
- Percent of zero components : 0
- #-------------------------------------------------------- Estimation of Memory Consumption
- Memory requirements for principal quantities (MiB.KiB):
- Subspace Matrix : 0.1 # (Number of Orbitals: 1)
- Single orbital : 0.65 # (Number of Components: 8296)
- All (distributed) orbitals : 0.130 # (Number of Orbitals per MPI task: 1)
- Wavefunction storage size : 0.908 # (DIIS/SD workspaces included)
- Nonlocal Pseudopotential Arrays : 0.0
- Full Uncompressed (ISF) grid : 4.56
- Workspaces storage size : 0.255
- Accumulated memory requirements during principal run stages (MiB.KiB):
- Kernel calculation : 47.989
- Density Construction : 23.788
- Poisson Solver : 38.906
- Hamiltonian application : 23.926
- Orbitals Orthonormalization : 23.926
- Estimated Memory Peak (MB) : 47
- Ion-Ion interaction energy : 0.00000000000000E+00
- #---------------------------------------------------------------- Ionic Potential Creation
- Total ionic charge : -1.000000000000
- Poisson Solver:
- BC : Free
- Box : [ 81, 81, 81 ]
- MPI tasks : 1
- #----------------------------------- Wavefunctions from PSP Atomic Orbitals Initialization
- Input Hamiltonian:
- Total No. of Atomic Input Orbitals : 1
- Atomic Input Orbital Generation:
- - {Atom Type: H, Electronic configuration: {s: [ 1.00]}}
- Wavelet conversion succeeded : Yes
- Deviation from normalization : 1.66E-02
- GPU acceleration : No
- Total electronic charge : 0.999859219106
- Poisson Solver:
- BC : Free
- Box : [ 81, 81, 81 ]
- MPI tasks : 1
- Expected kinetic energy : 0.9158077765
- Energies: {Ekin: 9.36902337617E-01, Epot: -8.71825128601E-01, EH: 4.18332769027E-01,
- EXC: -3.32166856053E-01, EvXC: -4.33830768978E-01}
- EKS : -2.51591647085844139E-01
- Input Guess Overlap Matrices: {Calculated: Yes, Diagonalized: Yes}
- #Eigenvalues and New Occupation Numbers
- Orbitals: [
- {e: 6.507720901574E-02, f: 1.0000}] # 00001
- IG wavefunctions defined : Yes
- Accuracy estimation for this run:
- Energy : 2.11E-02
- Convergence Criterion : 2.11E-02
- #------------------------------------------------------------------- Self-Consistent Cycle
- Ground State Optimization:
- - Hamiltonian Optimization: &itrp001
- - Subspace Optimization: &itrep001-01
- Wavefunctions Iterations:
- - { #---------------------------------------------------------------------- iter: 1
- GPU acceleration: No, Total electronic charge: 0.999859219106,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 9.36902337617E-01, Epot: -8.71825128601E-01, EH: 4.18332769027E-01,
- EXC: -3.32166856053E-01, EvXC: -4.33830768978E-01},
- iter: 1, EKS: -2.51591647085843029E-01, gnrm: 4.59E-01, D: 1.11E-15,
- DIIS weights: [ 1.00E+00, 1.00E+00], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 2
- GPU acceleration: No, Total electronic charge: 0.999960752808,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 4.33000180242E-01, Epot: -6.33727991893E-01, EH: 2.88205455597E-01,
- EXC: -2.36003670747E-01, EvXC: -3.07535205691E-01},
- iter: 2, EKS: -4.17401732303644413E-01, gnrm: 6.34E-02, D: -1.66E-01,
- DIIS weights: [-1.43E-01, 1.14E+00, -2.46E-03], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 3
- GPU acceleration: No, Total electronic charge: 0.999970053647,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59920980569E-01, Epot: -5.85471948230E-01, EH: 2.61335563808E-01,
- EXC: -2.15992521994E-01, EvXC: -2.81319928932E-01},
- iter: 3, EKS: -4.21559124531182827E-01, gnrm: 1.39E-02, D: -4.16E-03,
- DIIS weights: [-1.49E-02, 1.27E-01, 8.88E-01, -1.09E-05], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 4
- GPU acceleration: No, Total electronic charge: 0.999971036177,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.60146254036E-01, Epot: -5.85027441769E-01, EH: 2.62240006221E-01,
- EXC: -2.16612351260E-01, EvXC: -2.82127826700E-01},
- iter: 4, EKS: -4.21605718513896610E-01, gnrm: 4.96E-03, D: -4.66E-05,
- DIIS weights: [-1.61E-03, 4.23E-03, -2.66E-01, 1.26E+00, -2.62E-07],
- Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 5
- GPU acceleration: No, Total electronic charge: 0.999971578065,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59440423110E-01, Epot: -5.84262068816E-01, EH: 2.62313288767E-01,
- EXC: -2.16644520021E-01, EvXC: -2.82168432645E-01},
- iter: 5, EKS: -4.21611021848423917E-01, gnrm: 8.48E-04, D: -5.30E-06,
- DIIS weights: [-1.49E-04, -5.95E-05, 2.36E-03, -1.19E-01, 1.12E+00, -4.16E-09],
- Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 6
- GPU acceleration: No, Total electronic charge: 0.999971680363,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59247785701E-01, Epot: -5.84083455922E-01, EH: 2.62293565210E-01,
- EXC: -2.16626367697E-01, EvXC: -2.82144440224E-01},
- iter: 6, EKS: -4.21611162902910341E-01, gnrm: 1.14E-04, D: -1.41E-07,
- DIIS weights: [-2.08E-05, 1.66E-04, 2.57E-03, -1.47E-03, -1.43E-01, 1.14E+00,
- -8.94E-11], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 7
- GPU acceleration: No, Total electronic charge: 0.999971694586,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59219372518E-01, Epot: -5.84058127872E-01, EH: 2.62289359425E-01,
- EXC: -2.16622819035E-01, EvXC: -2.82139768496E-01},
- iter: 7, EKS: -4.21611165317927750E-01, gnrm: 1.20E-05, D: -2.42E-09,
- DIIS weights: [ 7.96E-06, -4.68E-05, 2.22E-04, -5.74E-03, -6.64E-02, 1.07E+00,
- -1.86E-12], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 8
- GPU acceleration: No, Total electronic charge: 0.999971696101,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59216957676E-01, Epot: -5.84055811287E-01, EH: 2.62289208736E-01,
- EXC: -2.16622659007E-01, EvXC: -2.82139556009E-01},
- iter: 8, EKS: -4.21611165344959848E-01, gnrm: 4.71E-07, D: -2.70E-11,
- DIIS weights: [-3.47E-05, 1.66E-04, 1.16E-03, -4.34E-03, -1.17E-01, 1.12E+00,
- -2.73E-14], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 9
- GPU acceleration: No, Total electronic charge: 0.999971696127,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59216955731E-01, Epot: -5.84055797016E-01, EH: 2.62289224296E-01,
- EXC: -2.16622669666E-01, EvXC: -2.82139569902E-01},
- iter: 9, EKS: -4.21611165345084082E-01, gnrm: 1.03E-07, D: -1.24E-13,
- DIIS weights: [ 4.01E-06, -2.08E-04, 1.58E-03, 5.62E-03, -1.58E-01, 1.15E+00,
- -7.72E-16], Orthogonalization Method: 0}
- - { #--------------------------------------------------------------------- iter: 10
- GPU acceleration: No, Total electronic charge: 0.999971696117,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 3.59216975130E-01, Epot: -5.84055813466E-01, EH: 2.62289228219E-01,
- EXC: -2.16622672792E-01, EvXC: -2.82139574002E-01},
- iter: 10, EKS: -4.21611165345090633E-01, gnrm: 1.09E-08, D: -6.55E-15,
- DIIS weights: [ 1.54E-06, -2.29E-04, 1.47E-03, 1.63E-02, -2.95E-01, 1.28E+00,
- -1.68E-17], Orthogonalization Method: 0}
- - &FINAL001 { #---------------------------------------------------------- iter: 11
- GPU acceleration: No, Total electronic charge: 0.999971696116,
- Poisson Solver: {BC: Free, Box: [ 81, 81, 81 ], MPI tasks: 1},
- Hamiltonian Applied: Yes,
- iter: 11, EKS: -4.21611165345089023E-01, gnrm: 1.09E-08, D: 1.61E-15, #FINAL
- Energies: {Ekin: 3.59216977222E-01, Epot: -5.84055815364E-01, EH: 2.62289228486E-01,
- EXC: -2.16622673025E-01, EvXC: -2.82139574308E-01},
- SCF criterion: 0}
- Non-Hermiticity of Hamiltonian in the Subspace: 0.00E+00
- #Eigenvalues and New Occupation Numbers
- Orbitals: [
- {e: -2.248388381422E-01, f: 1.0000}] # 00001
- Last Iteration : *FINAL001
- Writing external potential in file : external_potential
- Writing local potential in file : local_potential
- #---------------------------------------------------------------------- Forces Calculation
- GPU acceleration : No
- Total electronic charge : 0.999971696116
- Poisson Solver:
- BC : Free
- Box : [ 81, 81, 81 ]
- MPI tasks : 1
- Electric Dipole Moment (AU):
- P vector : [ 1.9305E-03, 1.9305E-03, 1.9305E-03 ]
- norm(P) : 3.343769E-03
- Electric Dipole Moment (Debye):
- P vector : [ 4.9069E-03, 4.9069E-03, 4.9069E-03 ]
- norm(P) : 8.499013E-03
- Writing electronic density in file : electronic_density
- Writing Hartree potential in file : hartree_potential
- Calculate local forces: {Leaked force: 0.00000E+00}
- Calculate Non Local forces : No
- Average noise forces: {x: -8.79502427E-03, y: -8.79502427E-03, z: -8.79502427E-03,
- total: 1.52334289E-02}
- Clean forces norm (Ha/Bohr): {maxval: 0.000000000000E+00, fnrm2: 0.000000000000E+00}
- Raw forces norm (Ha/Bohr): {maxval: 1.523342889455E-02, fnrm2: 2.320573558854E-04}
- #--------------------------------------------------------------------------- Atomic Forces
- Atomic Forces (Ha/Bohr):
- - {H: [ 0.000000000000E+00, 0.000000000000E+00, 0.000000000000E+00]} # 0001
- #-------------------------------- Warnings obtained during the run, check their relevance!
- WARNINGS:
- - Chosen Grid spacings seem too high for the H atom type. At you own risk!
- - Odd number of electrons, no closed shell system
- #-------------------------------------------------------------------- Timing for root process
- Timings for root process:
- CPU time (s) : 27.46
- Elapsed time (s) : 13.94
- Memory Consumption Report:
- Tot. No. of Allocations : 1362
- Tot. No. of Deallocations : 1362
- Remaining Memory (B) : 0
- Memory occupation:
- Peak Value (MB) : 69.472
- for the array : wz
- in the routine : input_wf
- Memory Peak of process : 53.992 MB
- Max No. of dictionaries used : 2902 #( 838 still in use)
- Number of dictionary folders allocated: 1
diff --git a/tests/data/parsers/bigdft/output.out b/tests/data/parsers/bigdft/output.out
deleted file mode 100644
index 0279db2fc876fd0bfed2cb6ba3c31246b4b4521c..0000000000000000000000000000000000000000
--- a/tests/data/parsers/bigdft/output.out
+++ /dev/null
@@ -1,707 +0,0 @@
----
- Code logo:
- "__________________________________ A fast and precise DFT wavelet code
- | | | | | |
- | | | | | | BBBB i gggggg
- |_____|_____|_____|_____|_____| B B g
- | | : | : | | | B B i g
- | |-0+--|-0+--| | | B B i g g
- |_____|__:__|__:__|_____|_____|___ BBBBB i g g
- | : | | | : | | B B i g g
- |--+0-| | |-0+--| | B B iiii g g
- |__:__|_____|_____|__:__|_____| B B i g g
- | | : | : | | | B BBBB i g g
- | |-0+--|-0+--| | | B iiiii gggggg
- |_____|__:__|__:__|_____|_____|__BBBBB
- | | | | : | | TTTTTTTTT
- | | | |--+0-| | DDDDDD FFFFF T
- |_____|_____|_____|__:__|_____| D D F TTTT T
- | | | | : | |D D F T T
- | | | |--+0-| |D D FFFF T T
- |_____|_____|_____|__:__|_____|D___ D F T T
- | | | : | | |D D F TTTTT
- | | |--+0-| | | D D F T T
- |_____|_____|__:__|_____|_____| D F T T
- | | | | | | D T T
- | | | | | | DDDDDD F TTTT
- |_____|_____|_____|_____|_____|______ www.bigdft.org "
-
- Reference Paper : The Journal of Chemical Physics 129, 014109 (2008)
- Version Number : 1.8
- Timestamp of this run : 2016-11-11 13:02:23.583
- Root process Hostname : lenovo700
- Number of MPI tasks : 1
- OpenMP parallelization : Yes
- Maximal OpenMP threads per MPI task : 8
- #------------------------------------------------------------------ Code compiling options
- Compilation options:
- Configure arguments:
- " '--prefix' '/home/lauri/bigdft-suite/build/install' 'FC=mpif90' 'FCFLAGS=-O2
- -fopenmp' 'CFLAGS=-O2 -fopenmp' 'LIBS=-llapack -lblas -ldl'
- 'LDFLAGS=-L/home/lauri/bigdft-suite/build/install/lib '
- 'C_INCLUDE_PATH=/home/lauri/bigdft-suite/build/install/include'
- 'PKG_CONFIG_PATH=/home/lauri/bigdft-suite/build/install/lib/pkgconfig:/home/lauri/bigdft
- -suite/build/install/share/pkgconfig:/usr/lib/x86_64-linux-gnu/pkgconfig:/usr/lib/pkgcon
- fig:/usr/share/pkgconfig'"
- Compilers (CC, FC, CXX) : [ gcc, mpif90, g++ ]
- Compiler flags:
- CFLAGS : -O2 -fopenmp
- FCFLAGS : -O2 -fopenmp
- CXXFLAGS : -g -O2
- #------------------------------------------------------------------------ Input parameters
- radical : null
- outdir : ./
- logfile : No
- run_from_files : Yes
- psolver:
- kernel:
- screening : 0 # Mu screening parameter
- isf_order : 16 # Order of the Interpolating Scaling Function family
- stress_tensor : Yes # Triggers the calculation of the stress tensor
- environment:
- cavity : none # Type of the cavity
- cavitation : Yes # Triggers the evaluation of the extra cavitation terms
- gammaS : 72.0 # Cavitation term, surface tension of the solvent [dyn/cm]
- alphaS : -22.0 # Proportionality of repulsion free energy in term of the surface integral [dyn/cm]
- betaV : -0.35 # Proportionality of dispersion free energy in term of volume integral [GPa]
- input_guess : Yes # Triggers the input guess procedure of gps_algorithm
- fd_order : 16 # Order of the Finite-difference derivatives for the GPS solver
- itermax : 50 # Maximum number of iterations of the GPS outer loop
- minres : 1.e-8 # Convergence threshold of the loop
- pb_method : none # Defines the method for the Poisson Boltzmann Equation
- setup:
- accel : none # Material Acceleration
- taskgroup_size : 0 # Size of the taskgroups of the Poisson Solver
- global_data : No # Charge density and Electrostatic potential are given by global arrays
- verbose : Yes # Verbosity switch
- output : none # Quantities to be plotted after the main solver routine
- dft:
- hgrids: [0.45, 0.45, 0.45] # Grid spacing in the three directions (bohr)
- rmult: [5., 8.] # c(f)rmult*radii_cf(:,1(2))=coarse(fine) atom-based radius
- ixc : 1 # Exchange-correlation parameter (LDA=1,PBE=11)
- qcharge : 0 # Charge of the system. Can be integer or real.
- elecfield: [0., 0., 0.] # Electric field (Ex,Ey,Ez)
- nspin : 1 # Spin polarization treatment
- mpol : 0 # Total magnetic moment
- gnrm_cv : 1.e-4 # convergence criterion gradient
- itermax : 50 # Max. iterations of wfn. opt. steps
- itermin : 0 # Minimal iterations of wfn. optimzed steps
- nrepmax : 1 # Max. number of re-diag. runs
- ncong : 6 # No. of CG it. for preconditioning eq.
- idsx : 6 # Wfn. diis history
- dispersion : 0 # Dispersion correction potential (values 1,2,3,4,5), 0=none
- inputpsiid : 0 # Input guess wavefunctions
- output_wf : 0 # Output of the support functions
- output_denspot : 0 # Output of the density or the potential
- rbuf : 0. # Length of the tail (AU)
- ncongt : 30 # No. of tail CG iterations
- norbv : 0 # Davidson subspace dimension (No. virtual orbitals)
- nvirt : 0 # No. of virtual orbs
- nplot : 0 # No. of plotted orbs
- gnrm_cv_virt : 1.e-4 # convergence criterion gradient for virtual orbitals
- itermax_virt : 50 # Max. iterations of wfn. opt. steps for virtual orbitals
- disablesym : No # Disable the symmetry detection
- external_potential:
- values : __not_a_value__
- calculate_strten : Yes # Boolean to activate the calculation of the stress tensor. Might be set to No for
- # performance reasons
- plot_mppot_axes: [-1, -1, -1] # Plot the potential generated by the multipoles along axes through this
- # point. Negative values mean no plot.
- plot_pot_axes: [-1, -1, -1] # Plot the potential along axes through this point. Negative values mean
- # no plot.
- occupancy_control : None # Dictionary of the atomic matrices to be applied for a given iteration number
- itermax_occ_ctrl : 0 # Number of iterations of occupancy control scheme. Should be between itermin and
- # itermax
- output:
- atomic_density_matrix : None # Dictionary of the atoms for which the atomic density matrix has to be plotted
- kpt:
- method : manual # K-point sampling method
- kpt: # Kpt coordinates
- - [0., 0., 0.]
- wkpt: [1.] # Kpt weights
- bands : No # For doing band structure calculation
- geopt:
- method : none # Geometry optimisation method
- ncount_cluster_x : 1 # Maximum number of force evaluations
- frac_fluct : 1. # Fraction of force fluctuations. Stop if fmax < forces_fluct*frac_fluct
- forcemax : 0. # Max forces criterion when stop
- randdis : 0. # Random displacement amplitude
- betax : 4. # Stepsize for the geometry optimization
- beta_stretchx : 5e-1 # Stepsize for steepest descent in stretching mode direction (only if in biomode)
- md:
- mdsteps : 0 # Number of MD steps
- print_frequency : 1 # Printing frequency for energy.dat and Trajectory.xyz files
- temperature : 300.d0 # Initial temperature in Kelvin
- timestep : 20.d0 # Time step for integration (in a.u.)
- no_translation : No # Logical input to set translational correction
- thermostat : none # Activates a thermostat for MD
- wavefunction_extrapolation : 0 # Activates the wavefunction extrapolation for MD
- restart_nose : No # Restart Nose Hoover Chain information from md.restart
- restart_pos : No # Restart nuclear position information from md.restart
- restart_vel : No # Restart nuclear velocities information from md.restart
- mix:
- iscf : 0 # Mixing parameters
- itrpmax : 1 # Maximum number of diagonalisation iterations
- rpnrm_cv : 1.e-4 # Stop criterion on the residue of potential or density
- norbsempty : 0 # No. of additional bands
- tel : 0. # Electronic temperature
- occopt : 1 # Smearing method
- alphamix : 0. # Multiplying factors for the mixing
- alphadiis : 2. # Multiplying factors for the electronic DIIS
- sic:
- sic_approach : none # SIC (self-interaction correction) method
- sic_alpha : 0. # SIC downscaling parameter
- tddft:
- tddft_approach : none # Time-Dependent DFT method
- decompose_perturbation : none # Indicate the directory of the perturbation to be decomposed in the basis of empty
- # states
- mode:
- method : dft # Run method of BigDFT call
- add_coulomb_force : No # Boolean to add coulomb force on top of any of above selected force
- perf:
- debug : No # Debug option
- profiling_depth : -1 # maximum level of the profiling for the tracking of the routines
- fftcache : 8192 # Cache size for the FFT
- accel : NO # Acceleration (hardware)
- ocl_platform : ~ # Chosen OCL platform
- ocl_devices : ~ # Chosen OCL devices
- blas : No # CUBLAS acceleration
- projrad : 15. # Radius of the projector as a function of the maxrad
- exctxpar : OP2P # Exact exchange parallelisation scheme
- ig_diag : Yes # Input guess (T=Direct, F=Iterative) diag. of Ham.
- ig_norbp : 5 # Input guess Orbitals per process for iterative diag.
- ig_blocks: [300, 800] # Input guess Block sizes for orthonormalisation
- ig_tol : 1.0e-4 # Input guess Tolerance criterion
- methortho : 0 # Orthogonalisation
- rho_commun : DEF # Density communication scheme (DBL, RSC, MIX)
- unblock_comms : OFF # Overlap Communications of fields (OFF,DEN,POT)
- linear : OFF # Linear Input Guess approach
- tolsym : 1.0e-8 # Tolerance for symmetry detection
- signaling : No # Expose calculation results on Network
- signaltimeout : 0 # Time out on startup for signal connection (in seconds)
- domain : ~ # Domain to add to the hostname to find the IP
- inguess_geopt : 0 # Input guess to be used during the optimization
- store_index : Yes # Store indices or recalculate them for linear scaling
- verbosity : 2 # Verbosity of the output
- psp_onfly : Yes # Calculate pseudopotential projectors on the fly
- multipole_preserving : No # (EXPERIMENTAL) Preserve the multipole moment of the ionic density
- mp_isf : 16 # (EXPERIMENTAL) Interpolating scaling function or lifted dual order for the multipole
- # preserving
- pdsyev_blocksize : -8 # SCALAPACK linear scaling blocksize
- pdgemm_blocksize : -8 # SCALAPACK linear scaling blocksize
- maxproc_pdsyev : 4 # SCALAPACK linear scaling max num procs
- maxproc_pdgemm : 4 # SCALAPACK linear scaling max num procs
- ef_interpol_det : 1.e-12 # FOE max determinant of cubic interpolation matrix
- ef_interpol_chargediff : 1.0 # FOE max charge difference for interpolation
- mixing_after_inputguess : 1 # Mixing step after linear input guess
- iterative_orthogonalization : No # Iterative_orthogonalization for input guess orbitals
- check_sumrho : 1 # Enables linear sumrho check
- check_overlap : 1 # Enables linear overlap check
- experimental_mode : No # Activate the experimental mode in linear scaling
- write_orbitals : 0 # Linear scaling write KS orbitals for cubic restart (might take lot of disk space!)
- explicit_locregcenters : No # Linear scaling explicitly specify localization centers
- calculate_KS_residue : Yes # Linear scaling calculate Kohn-Sham residue
- intermediate_forces : No # Linear scaling calculate intermediate forces
- kappa_conv : 0.1 # Exit kappa for extended input guess (experimental mode)
- evbounds_nsatur : 3 # Number of FOE cycles before the eigenvalue bounds are shrinked (linear)
- evboundsshrink_nsatur : 4 # maximal number of unsuccessful eigenvalue bounds shrinkings
- calculate_gap : No # linear scaling calculate the HOMO LUMO gap
- loewdin_charge_analysis : No # linear scaling perform a Loewdin charge analysis at the end of the calculation
- coeff_weight_analysis : No # linear scaling perform a Loewdin charge analysis of the coefficients for fragment
- # calculations
- check_matrix_compression : Yes # linear scaling perform a check of the matrix compression routines
- correction_co_contra : Yes # linear scaling correction covariant / contravariant gradient
- fscale_lowerbound : 5.e-3 # linear scaling lower bound for the error function decay length
- fscale_upperbound : 5.e-2 # linear scaling upper bound for the error function decay length
- FOE_restart : 0 # Restart method to be used for the FOE method
- imethod_overlap : 1 # method to calculate the overlap matrices (1=old, 2=new)
- enable_matrix_taskgroups : True # enable the matrix taskgroups
- hamapp_radius_incr : 8 # radius enlargement for the Hamiltonian application (in grid points)
- adjust_kernel_iterations : True # enable the adaptive ajustment of the number of kernel iterations
- adjust_kernel_threshold : True # enable the adaptive ajustment of the kernel convergence threshold according to the
- # support function convergence
- wf_extent_analysis : False # perform an analysis of the extent of the support functions (and possibly KS orbitals)
- foe_gap : False # Use the FOE method to calculate the HOMO-LUMO gap at the end of a calculation
- lin_general:
- hybrid : No # activate the hybrid mode; if activated, only the low accuracy values will be relevant
- nit: [100, 100] # number of iteration with low/high accuracy
- rpnrm_cv: [1.e-12, 1.e-12] # convergence criterion for low/high accuracy
- conf_damping : -0.5 # how the confinement should be decreased, only relevant for hybrid mode; negative ->
- # automatic
- taylor_order : 0 # order of the Taylor approximation; 0 -> exact
- max_inversion_error : 1.d0 # linear scaling maximal error of the Taylor approximations to calculate the inverse of
- # the overlap matrix
- output_wf : 0 # output basis functions; 0 no output, 1 formatted output, 2 Fortran bin, 3 ETSF
- output_mat : 0 # output sparse matrices; 0 no output, 1 formatted sparse, 11 formatted dense, 21
- # formatted both
- output_coeff : 0 # output KS coefficients; 0 no output, 1 formatted output
- output_fragments : 0 # output support functions, kernel and coeffs; 0 fragments and full system, 1
- # fragments only, 2 full system only
- kernel_restart_mode : 0 # method for restarting kernel; 0 kernel, 1 coefficients, 2 random, 3 diagonal, 4
- # support function weights
- kernel_restart_noise : 0.0d0 # add random noise to kernel or coefficients when restarting
- frag_num_neighbours : 0 # number of neighbours to output for each fragment
- frag_neighbour_cutoff : 12.0d0 # number of neighbours to output for each fragment
- cdft_lag_mult_init : 0.05d0 # CDFT initial value for Lagrange multiplier
- cdft_conv_crit : 1.e-2 # CDFT convergence threshold for the constrained charge
- calc_dipole : No # calculate dipole
- calc_quadrupole : No # calculate quadrupole
- subspace_diag : No # diagonalization at the end
- extra_states : 0 # Number of extra states to include in support function and kernel optimization (dmin
- # only), must be equal to norbsempty
- calculate_onsite_overlap : No # calculate the onsite overlap matrix (has only an effect if the matrices are all
- # written to disk)
- charge_multipoles : 0 # Calculate the atom-centered multipole coefficients; 0 no, 1 old approach Loewdin, 2
- # new approach Projector
- support_function_multipoles : False # Calculate the multipole moments of the support functions
- plot_locreg_grids : False # plot the scaling function and wavelets grid of each localization region
- calculate_FOE_eigenvalues: [0, -1] # First and last eigenvalue to be calculated using the FOE procedure
- precision_FOE_eigenvalues : 5.e-3 # decay length of the error function used to extract the eigenvalues (i.e. something like
- # the resolution)
- lin_basis:
- nit: [4, 5] # maximal number of iterations in the optimization of the
- # support functions
- nit_ig : 50 # maximal number of iterations to optimize the support functions in the extended input
- # guess (experimental mode only)
- idsx: [6, 6] # DIIS history for optimization of the support functions
- # (low/high accuracy); 0 -> SD
- gnrm_cv: [1.e-2, 1.e-4] # convergence criterion for the optimization of the support functions
- # (low/high accuracy)
- gnrm_ig : 1.e-3 # convergence criterion for the optimization of the support functions in the extended
- # input guess (experimental mode only)
- deltae_cv : 1.e-4 # total relative energy difference to stop the optimization ('experimental_mode' only)
- gnrm_dyn : 1.e-4 # dynamic convergence criterion ('experimental_mode' only)
- min_gnrm_for_dynamic : 1.e-3 # minimal gnrm to active the dynamic gnrm criterion
- alpha_diis : 1.0 # multiplicator for DIIS
- alpha_sd : 1.0 # initial step size for SD
- nstep_prec : 5 # number of iterations in the preconditioner
- fix_basis : 1.e-10 # fix the support functions if the density change is below this threshold
- correction_orthoconstraint : 1 # correction for the slight non-orthonormality in the orthoconstraint
- orthogonalize_ao : Yes # Orthogonalize the atomic orbitals used as input guess
- lin_kernel:
- nstep: [1, 1] # number of steps taken when updating the coefficients via
- # direct minimization for each iteration of
- # the density kernel loop
- nit: [5, 5] # number of iterations in the (self-consistent)
- # optimization of the density kernel
- idsx_coeff: [0, 0] # DIIS history for direct mininimization
- idsx: [0, 0] # mixing method; 0 -> linear mixing, >=1 -> Pulay mixing
- alphamix: [0.5, 0.5] # mixing parameter (low/high accuracy)
- gnrm_cv_coeff: [1.e-5, 1.e-5] # convergence criterion on the gradient for direct minimization
- rpnrm_cv: [1.e-10, 1.e-10] # convergence criterion (change in density/potential) for the kernel
- # optimization
- linear_method : DIAG # method to optimize the density kernel
- mixing_method : DEN # quantity to be mixed
- alpha_sd_coeff : 0.2 # initial step size for SD for direct minimization
- alpha_fit_coeff : No # Update the SD step size by fitting a quadratic polynomial
- eval_range_foe: [-0.5, 0.5] # Lower and upper bound of the eigenvalue spectrum, will be adjusted
- # automatically if chosen unproperly
- fscale_foe : 2.e-2 # decay length of the error function
- coeff_scaling_factor : 1.0 # factor to scale the gradient in direct minimization
- pexsi_npoles : 40 # number of poles used by PEXSI
- pexsi_mumin : -1.0 # Initial guess for the lower bound of the chemical potential used by PEXSI
- pexsi_mumax : 1.0 # initial guess for the upper bound of the chemical potential used by PEXSI
- pexsi_mu : 0.5 # initial guess for the chemical potential used by PEXSI
- pexsi_temperature : 1.e-3 # temperature used by PEXSI
- pexsi_tol_charge : 1.e-3 # charge tolerance used PEXSI
- lin_basis_params:
- nbasis : 4 # Number of support functions per atom
- ao_confinement : 8.3e-3 # Prefactor for the input guess confining potential
- confinement: [8.3e-3, 0.0] # Prefactor for the confining potential (low/high accuracy)
- rloc: [7.0, 7.0] # Localization radius for the support functions
- rloc_kernel : 9.0 # Localization radius for the density kernel
- rloc_kernel_foe : 14.0 # cutoff radius for the FOE matrix vector multiplications
- psppar.N:
- Pseudopotential type : HGH-K
- Atomic number : 7
- No. of Electrons : 5
- Pseudopotential XC : 1
- Local Pseudo Potential (HGH convention):
- Rloc : 0.28917923
- Coefficients (c1 .. c4): [-12.23481988, 1.76640728, 0.0, 0.0]
- NonLocal PSP Parameters:
- - Channel (l) : 0
- Rloc : 0.25660487
- h_ij terms: [13.55224272, 0.0, 0.0, 0.0, 0.0, 0.0]
- - Channel (l) : 1
- Rloc : 0.27013369
- h_ij terms: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
- Source : Hard-Coded
- Radii of active regions (AU):
- Coarse : 1.370256482166319
- Fine : 0.25660487
- Coarse PSP : 0.50650066875
- Source : Hard-Coded
- posinp:
- #---------------------------------------------- Atomic positions (by default bohr units)
- units : angstroem
- positions:
- - N: [0.0, 0.0, 0.0]
- - N: [0.0, 0.0, 1.114989995956421]
- properties:
- format : xyz
- source : posinp.xyz
- #--------------------------------------------------------------------------------------- |
- Data Writing directory : ./
- #-------------------------------------------------- Input Atomic System (file: posinp.xyz)
- Atomic System Properties:
- Number of atomic types : 1
- Number of atoms : 2
- Types of atoms : [ N ]
- Boundary Conditions : Free #Code: F
- Number of Symmetries : 0
- Space group : disabled
- #------------------------------ Geometry optimization Input Parameters (file: input.geopt)
- Geometry Optimization Parameters:
- Maximum steps : 1
- Algorithm : none
- Random atomic displacement : 0.0E+00
- Fluctuation in forces : 1.0E+00
- Maximum in forces : 0.0E+00
- Steepest descent step : 4.0E+00
- Material acceleration : No #iproc=0
- #------------------------------------------------------------------------ Input parameters
- DFT parameters:
- eXchange Correlation:
- XC ID : &ixc 1
- Exchange-Correlation reference : "XC: Teter 93"
- XC functional implementation : ABINIT
- Spin polarization : No
- Basis set definition:
- Suggested Grid Spacings (a0) : [ 0.45, 0.45, 0.45 ]
- Coarse and Fine Radii Multipliers : [ 5.0, 8.0 ]
- Self-Consistent Cycle Parameters:
- Wavefunction:
- Gradient Norm Threshold : &gnrm_cv 1.0E-04
- CG Steps for Preconditioner : 6
- DIIS History length : 6
- Max. Wfn Iterations : &itermax 50
- Max. Subspace Diagonalizations : 1
- Input wavefunction policy : INPUT_PSI_LCAO # 0
- Output wavefunction policy : NONE # 0
- Output grid policy : NONE # 0
- Virtual orbitals : 0
- Number of plotted density orbitals: 0
- Density/Potential:
- Max. Iterations : 1
- Post Optimization Parameters:
- Finite-Size Effect estimation:
- Scheduled : No
- #----------------------------------------------------------------------- System Properties
- Properties of atoms in the system:
- - Symbol : N #Type No. 01
- No. of Electrons : 5
- No. of Atoms : 2
- Radii of active regions (AU):
- Coarse : 1.37026
- Fine : 0.25660
- Coarse PSP : 0.50650
- Source : Hard-Coded
- Grid Spacing threshold (AU) : 0.64
- Pseudopotential type : HGH-K
- Local Pseudo Potential (HGH convention):
- Rloc : 0.28918
- Coefficients (c1 .. c4) : [ -12.23482, 1.76641, 0.00000, 0.00000 ]
- NonLocal PSP Parameters:
- - Channel (l) : 0
- Rloc : 0.25660
- h_ij matrix:
- - [ 13.55224, 0.00000, 0.00000 ]
- - [ 0.00000, 0.00000, 0.00000 ]
- - [ 0.00000, 0.00000, 0.00000 ]
- No. of projectors : 1
- PSP XC : "XC: Teter 93"
- #----------------------------------------------- Atom Positions (specified and grid units)
- Atomic structure:
- Units : angstroem
- Positions:
- - N: [ 3.571946174, 3.571946174, 3.609775538] # [ 15.00, 15.00, 15.16 ] 0001
- - N: [ 3.571946174, 3.571946174, 4.724765534] # [ 15.00, 15.00, 19.84 ] 0002
- Rigid Shift Applied (AU) : [ 6.7500, 6.7500, 6.8215 ]
- #------------------------------------------------------------------------- Grid properties
- Box Grid spacings : [ 0.4500, 0.4500, 0.4500 ]
- Sizes of the simulation domain:
- AU : [ 13.500, 13.500, 15.750 ]
- Angstroem : [ 7.1439, 7.1439, 8.3345 ]
- Grid Spacing Units : [ 30, 30, 35 ]
- High resolution region boundaries (GU):
- From : [ 11, 11, 11 ]
- To : [ 19, 19, 24 ]
- High Res. box is treated separately : Yes
- #------------------------------------------------------------------- Kernel Initialization
- Poisson Kernel Initialization:
- #---------------------------------------------------------------------- Input parameters
- kernel:
- screening : 0 # Mu screening parameter
- isf_order : 16 # Order of the Interpolating Scaling Function family
- stress_tensor : Yes # Triggers the calculation of the stress tensor
- environment:
- cavity : none # Type of the cavity
- cavitation : Yes # Triggers the evaluation of the extra cavitation terms
- gammaS : 72.0 # Cavitation term, surface tension of the solvent [dyn/cm]
- alphaS : -22.0 # Proportionality of repulsion free energy in term of the surface integral [dyn/cm]
- betaV : -0.35 # Proportionality of dispersion free energy in term of volume integral [GPa]
- input_guess : Yes # Triggers the input guess procedure of gps_algorithm
- fd_order : 16 # Order of the Finite-difference derivatives for the GPS solver
- itermax : 50 # Maximum number of iterations of the GPS outer loop
- minres : 1.e-8 # Convergence threshold of the loop
- pb_method : none # Defines the method for the Poisson Boltzmann Equation
- setup:
- accel : none # Material Acceleration
- taskgroup_size : 0 # Size of the taskgroups of the Poisson Solver
- global_data : No # Charge density and Electrostatic potential are given by global arrays
- verbose : Yes # Verbosity switch
- output : none # Quantities to be plotted after the main solver routine
- MPI tasks : 1
- OpenMP threads per MPI task : 8
- Poisson Kernel Creation:
- Boundary Conditions : Free
- Memory Requirements per MPI task:
- Density (MB) : 7.38
- Kernel (MB) : 7.61
- Full Grid Arrays (MB) : 6.38
- Wavefunctions Descriptors, full simulation domain:
- Coarse resolution grid:
- No. of segments : 876
- No. of points : 18172
- Fine resolution grid:
- No. of segments : 110
- No. of points : 702
- #---------------------------------------------------------------------- Occupation Numbers
- Total Number of Electrons : 10
- Spin treatment : Averaged
- Orbitals Repartition:
- MPI tasks 0- 0 : 5
- Total Number of Orbitals : 5
- Input Occupation Numbers:
- - Occupation Numbers: {Orbitals No. 1-5: 2.0000}
- Wavefunctions memory occupation for root MPI process: 0 MB 901 KB 816 B
- NonLocal PSP Projectors Descriptors:
- Creation strategy : On-the-fly
- Total number of projectors : 2
- Total number of components : 5905
- Percent of zero components : 14
- Size of workspaces : 23636
- Maximum size of masking arrays for a projector: 951
- Cumulative size of masking arrays : 1902
- Communication checks:
- Transpositions : Yes
- Reverse transpositions : Yes
- #-------------------------------------------------------- Estimation of Memory Consumption
- Memory requirements for principal quantities (MiB.KiB):
- Subspace Matrix : 0.1 # (Number of Orbitals: 5)
- Single orbital : 0.181 # (Number of Components: 23086)
- All (distributed) orbitals : 1.780 # (Number of Orbitals per MPI task: 5)
- Wavefunction storage size : 12.338 # (DIIS/SD workspaces included)
- Nonlocal Pseudopotential Arrays : 0.47
- Full Uncompressed (ISF) grid : 6.391
- Workspaces storage size : 0.477
- Accumulated memory requirements during principal run stages (MiB.KiB):
- Kernel calculation : 83.719
- Density Construction : 51.909
- Poisson Solver : 79.48
- Hamiltonian application : 52.243
- Orbitals Orthonormalization : 52.243
- Estimated Memory Peak (MB) : 83
- Ion-Ion interaction energy : 1.18650663422787E+01
- #---------------------------------------------------------------- Ionic Potential Creation
- Total ionic charge : -10.000000000000
- Poisson Solver:
- BC : Free
- Box : [ 91, 91, 101 ]
- MPI tasks : 1
- Interaction energy ions multipoles : 0.0
- Interaction energy multipoles multipoles: 0.0
- #----------------------------------- Wavefunctions from PSP Atomic Orbitals Initialization
- Input Hamiltonian:
- Total No. of Atomic Input Orbitals : 8
- Atomic Input Orbital Generation:
- - {Atom Type: N, Electronic configuration: {
- s: [ 2.00],
- p: [ 1.00, 1.00, 1.00]}}
- Wavelet conversion succeeded : Yes
- Deviation from normalization : 2.05E-05
- GPU acceleration : No
- Total electronic charge : 9.999998731141
- Poisson Solver:
- BC : Free
- Box : [ 91, 91, 101 ]
- MPI tasks : 1
- Expected kinetic energy : 13.9048146790
- Energies: {Ekin: 1.39077628900E+01, Epot: -2.18665699073E+01, Enl: 2.33310272888E+00,
- EH: 2.73028082106E+01, EXC: -4.69901727500E+00, EvXC: -6.15435941415E+00}
- EKS : -1.96081040175154442E+01
- Input Guess Overlap Matrices: {Calculated: Yes, Diagonalized: Yes}
- #Eigenvalues and New Occupation Numbers
- Orbitals: [
- {e: -1.040786533967E+00, f: 2.0000}, # 00001
- {e: -5.272089296364E-01, f: 2.0000}, # 00002
- {e: -4.411025209214E-01, f: 2.0000}, # 00003
- {e: -4.411012163712E-01, f: 2.0000}, # 00004
- {e: -3.946499923151E-01, f: 2.0000}, # 00005
- {e: -1.011703410493E-01, f: 0.0000}, # 00006
- {e: -1.011696286352E-01, f: 0.0000}, # 00007
- {e: 6.775799490560E-01, f: 0.0000}] # 00008
- IG wavefunctions defined : Yes
- Accuracy estimation for this run:
- Energy : 2.95E-03
- Convergence Criterion : 5.90E-04
- #------------------------------------------------------------------- Self-Consistent Cycle
- Ground State Optimization:
- - Hamiltonian Optimization: &itrp001
- - Subspace Optimization: &itrep001-01
- Wavefunctions Iterations:
- - { #---------------------------------------------------------------------- iter: 1
- GPU acceleration: No, Total electronic charge: 9.999998907187,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.31555268971E+01, Epot: -2.15786908762E+01, Enl: 1.86116449489E+00,
- EH: 2.63308588225E+01, EXC: -4.58275164847E+00, EvXC: -6.00085488206E+00},
- iter: 1, EKS: -1.96096887307935432E+01, gnrm: 3.17E-01, D: -1.58E-03,
- DIIS weights: [ 1.00E+00, 1.00E+00], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 2
- GPU acceleration: No, Total electronic charge: 9.999998911635,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.44508411437E+01, Epot: -2.17197324334E+01, Enl: 1.88603924516E+00,
- EH: 2.78363997504E+01, EXC: -4.81126269619E+00, EvXC: -6.30251508668E+00},
- iter: 2, EKS: -1.98629330621171434E+01, gnrm: 1.01E-01, D: -2.53E-01,
- DIIS weights: [-3.44E-02, 1.03E+00, -3.69E-03], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 3
- GPU acceleration: No, Total electronic charge: 9.999998874101,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.44411869578E+01, Epot: -2.17469810499E+01, Enl: 1.75966471693E+00,
- EH: 2.76796262320E+01, EXC: -4.77628572993E+00, EvXC: -6.25642597000E+00},
- iter: 3, EKS: -1.98805490248799117E+01, gnrm: 4.16E-02, D: -1.76E-02,
- DIIS weights: [-4.35E-02, -3.03E-01, 1.35E+00, -1.53E-04], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 4
- GPU acceleration: No, Total electronic charge: 9.999998826002,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45294911882E+01, Epot: -2.18293843168E+01, Enl: 1.76650692353E+00,
- EH: 2.76953336562E+01, EXC: -4.77679601676E+00, EvXC: -6.25714802956E+00},
- iter: 4, EKS: -1.98833015062267933E+01, gnrm: 1.08E-02, D: -2.75E-03,
- DIIS weights: [ 8.60E-03, 2.87E-03, -1.93E-01, 1.18E+00, -9.40E-06],
- Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 5
- GPU acceleration: No, Total electronic charge: 9.999998813322,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45429965684E+01, Epot: -2.18430956587E+01, Enl: 1.75560375950E+00,
- EH: 2.76838108599E+01, EXC: -4.77502857050E+00, EvXC: -6.25481901477E+00},
- iter: 5, EKS: -1.98834494042030414E+01, gnrm: 3.62E-03, D: -1.48E-04,
- DIIS weights: [-2.13E-04, 2.09E-02, -6.57E-02, -2.13E-01, 1.26E+00, -9.07E-07],
- Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 6
- GPU acceleration: No, Total electronic charge: 9.999998809276,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45534057718E+01, Epot: -2.18517502440E+01, Enl: 1.75534551625E+00,
- EH: 2.76854781867E+01, EXC: -4.77548415617E+00, EvXC: -6.25542157493E+00},
- iter: 6, EKS: -1.98834733816428653E+01, gnrm: 1.79E-03, D: -2.40E-05,
- DIIS weights: [-6.18E-04, -8.84E-03, 3.93E-02, -1.23E-02, -5.50E-01, 1.53E+00,
- -1.56E-07], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 7
- GPU acceleration: No, Total electronic charge: 9.999998808800,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45574354724E+01, Epot: -2.18545160038E+01, Enl: 1.75424344147E+00,
- EH: 2.76856816500E+01, EXC: -4.77559071591E+00, EvXC: -6.25556259134E+00},
- iter: 7, EKS: -1.98834805221821824E+01, gnrm: 9.80E-04, D: -7.14E-06,
- DIIS weights: [ 6.35E-04, 2.49E-04, -1.39E-02, 1.30E-01, -7.02E-01, 1.59E+00,
- -4.82E-08], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 8
- GPU acceleration: No, Total electronic charge: 9.999998808955,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45585865976E+01, Epot: -2.18552611953E+01, Enl: 1.75369436303E+00,
- EH: 2.76855477173E+01, EXC: -4.77561167104E+00, EvXC: -6.25559037882E+00},
- iter: 8, EKS: -1.98834829018645678E+01, gnrm: 4.87E-04, D: -2.38E-06,
- DIIS weights: [-1.25E-03, -2.64E-03, 1.22E-02, 1.50E-01, -1.11E+00, 1.95E+00,
- -7.65E-09], Orthogonalization Method: 0}
- - { #---------------------------------------------------------------------- iter: 9
- GPU acceleration: No, Total electronic charge: 9.999998809025,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45591635735E+01, Epot: -2.18555567520E+01, Enl: 1.75332018231E+00,
- EH: 2.76854604236E+01, EXC: -4.77562597888E+00, EvXC: -6.25560937964E+00},
- iter: 9, EKS: -1.98834836767451435E+01, gnrm: 1.31E-04, D: -7.75E-07,
- DIIS weights: [-1.64E-03, -9.38E-03, 7.64E-02, -3.50E-02, -4.11E-01, 1.38E+00,
- -6.64E-10], Orthogonalization Method: 0}
- - { #--------------------------------------------------------------------- iter: 10
- GPU acceleration: No, Total electronic charge: 9.999998809003,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
- Energies: {Ekin: 1.45591939430E+01, Epot: -2.18555654633E+01, Enl: 1.75324569292E+00,
- EH: 2.76854068846E+01, EXC: -4.77562353252E+00, EvXC: -6.25560617828E+00},
- iter: 10, EKS: -1.98834837239079647E+01, gnrm: 3.36E-05, D: -4.72E-08,
- DIIS weights: [ 2.51E-03, -1.69E-02, 3.31E-02, 5.80E-02, -4.50E-01, 1.37E+00,
- -6.80E-11], Orthogonalization Method: 0}
- - &FINAL001 { #---------------------------------------------------------- iter: 11
- GPU acceleration: No, Total electronic charge: 9.999998809000,
- Poisson Solver: {BC: Free, Box: [ 91, 91, 101 ], MPI tasks: 1},
- Hamiltonian Applied: Yes,
- iter: 11, EKS: -1.98834837256869790E+01, gnrm: 3.36E-05, D: -1.78E-09, #FINAL
- Energies: {Ekin: 1.45591701402E+01, Epot: -2.18555508038E+01, Enl: 1.75324278714E+00,
- EH: 2.76853941958E+01, EXC: -4.77562153507E+00, EvXC: -6.25560353939E+00,
- Eion: 1.18650663423E+01},
- }
- Non-Hermiticity of Hamiltonian in the Subspace: 4.03E-31
- #Eigenvalues and New Occupation Numbers
- Orbitals: [
- {e: -1.031892602676E+00, f: 2.0000}, # 00001
- {e: -4.970106443181E-01, f: 2.0000}, # 00002
- {e: -4.307276296665E-01, f: 2.0000}, # 00003
- {e: -4.307272896460E-01, f: 2.0000}, # 00004
- {e: -3.812107719151E-01, f: 2.0000}] # 00005
- Last Iteration : *FINAL001
- #---------------------------------------------------------------------- Forces Calculation
- GPU acceleration : No
- Total electronic charge : 9.999998809000
- Poisson Solver:
- BC : Free
- Box : [ 91, 91, 101 ]
- MPI tasks : 1
- Multipole analysis origin : [ 6.75E+00, 6.750000E+00, 7.875000E+00 ]
- Electric Dipole Moment (AU):
- P vector : [ -5.2306E-04, -5.2306E-04, -5.6277E-04 ]
- norm(P) : 9.294589E-04
- Electric Dipole Moment (Debye):
- P vector : [ -1.3295E-03, -1.3295E-03, -1.4304E-03 ]
- norm(P) : 2.362449E-03
- Quadrupole Moment (AU):
- Q matrix:
- - [ 1.1003E+00, 1.2565E-04, 3.0382E-04]
- - [ 1.2565E-04, 1.1003E+00, 3.0382E-04]
- - [ 3.0382E-04, 3.0382E-04, -2.2005E+00]
- trace : -1.83E-12
- Calculate local forces : Yes
- Calculate Non Local forces : Yes
- #-------------------------------------------------------------------- Timing for root process
- Timings for root process:
- CPU time (s) : 21.41
- Elapsed time (s) : 3.27
- BigDFT infocode : 0
- Average noise forces: {x: 1.13964092E-05, y: 1.13964092E-05, z: -1.80910187E-04,
- total: 1.81626683E-04}
- Clean forces norm (Ha/Bohr): {maxval: 5.670554140677E-02, fnrm2: 6.431036852471E-03}
- Raw forces norm (Ha/Bohr): {maxval: 5.683346444573E-02, fnrm2: 6.431070377897E-03}
- #------------------------------------------------------------------------------ Atomic Forces
- Atomic Forces (Ha/Bohr):
- - {N: [-1.694065894509E-21, -3.388131789017E-21, 5.670554140677E-02]} # 0001
- - {N: [ 1.694065894509E-21, 3.388131789017E-21, -5.670554140677E-02]} # 0002
- Energy (Hartree) : -1.98834837256869790E+01
- Force Norm (Hartree/Bohr) : 8.01937457191684022E-02
- Memory Consumption Report:
- Tot. No. of Allocations : 3048
- Tot. No. of Deallocations : 3048
- Remaining Memory (B) : 0
- Memory occupation:
- Peak Value (MB) : 99.892
- for the array : wz
- in the routine : input_wf
- Memory Peak of process : 123.180 MB
- Walltime since initialization : 00:00:03.590597331
- Max No. of dictionaries used : 4494 #( 1019 still in use)
- Number of dictionary folders allocated: 1
diff --git a/tests/data/parsers/cpmd/input.inp b/tests/data/parsers/cpmd/input.inp
index 84ed8c17b20d6c56404ad92b301299ba9c7bafa0..8cf687b6b7d6a2967581b33e1277764e1048d3e9 100755
--- a/tests/data/parsers/cpmd/input.inp
+++ b/tests/data/parsers/cpmd/input.inp
@@ -10,7 +10,7 @@ geometry optimization
CONVERGENCE GEOMETRY
1.0d-4
&END
-
+
&SYSTEM
SYMMETRY
1
@@ -19,11 +19,11 @@ geometry optimization
8.00 1.0 1.0 0.0 0.0 0.0
CUTOFF
70.0
-&END
+&END
&DFT
FUNCTIONAL LDA
-&END
+&END
&ATOMS
*H_MT_LDA.psp
@@ -31,5 +31,5 @@ geometry optimization
2
4.371 4.000 4.000
3.629 4.000 4.000
-&END
+&END
diff --git a/tests/data/parsers/cpmd/md_output.out b/tests/data/parsers/cpmd/md_output.out
deleted file mode 100644
index b625a45fff05a02658c881cdd8fe97631662722b..0000000000000000000000000000000000000000
--- a/tests/data/parsers/cpmd/md_output.out
+++ /dev/null
@@ -1,374 +0,0 @@
- cp_groups: we are using a 1 x 1 grid (groups x nprocs).
- PROGRAM CPMD STARTED AT: 2016-07-25 17:12:06.301
- SETCNST| USING: CODATA 2006 UNITS
-
-
- ****** ****** **** **** ******
- ******* ******* ********** *******
- *** ** *** ** **** ** ** ***
- ** ** *** ** ** ** ** **
- ** ******* ** ** ** **
- *** ****** ** ** ** ***
- ******* ** ** ** *******
- ****** ** ** ** ******
-
- VERSION 4.1-rUnversioned directory
-
- COPYRIGHT
- IBM RESEARCH DIVISION
- MPI FESTKOERPERFORSCHUNG STUTTGART
-
- The CPMD consortium
- Home Page: http://www.cpmd.org
- Mailing List: cpmd-list@cpmd.org
- E-mail: cpmd@cpmd.org
-
-
- *** Jun 22 2016 -- 12:41:05 ***
-
- THE INPUT FILE IS: input.inp
- THIS JOB RUNS ON: lenovo700
- THE CURRENT DIRECTORY IS:
- /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/nve
- THE TEMPORARY DIRECTORY IS:
- /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/md/nve
- THE PROCESS ID IS: 25046
- THE JOB WAS SUBMITTED BY: lauri
-
-
- ******************************************************************************
- * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
- ******************************************************************************
- * isolated hydrogen molecule. *
- * simple molecular dynamics deltat=4au *
- ******************************************************************************
-
- CAR-PARRINELLO MOLECULAR DYNAMICS
-
- USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
- PATH TO THE RESTART FILES: ./
- ITERATIVE ORTHOGONALIZATION
- MAXIT: 30
- EPS: 1.00E-06
- MAXIMUM NUMBER OF STEPS: 50 STEPS
- MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
- PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
- STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
- STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS
- NUMBER OF DISTINCT RESTART FILES: 1
- TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
- FICTITIOUS ELECTRON MASS: 400.0000
- TIME STEP FOR ELECTRONS: 4.0000
- TIME STEP FOR IONS: 4.0000
- TRAJECTORIES ARE SAVED ON FILE
- TRAJEC.xyz IS SAVED ON FILE
- ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
- ION DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
- SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
- NUMBER OF SPLINE POINTS: 5000
-
- EXCHANGE CORRELATION FUNCTIONALS
- LDA EXCHANGE: NONE
- LDA XC THROUGH PADE APPROXIMATION
- S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
-
- *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- ***************************** ATOMS ****************************
- NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
- 1 H 0.701088 0.000000 0.000000 3
- 2 H -0.701088 0.000000 0.000000 3
- ****************************************************************
-
- NUMBER OF STATES: 1
- NUMBER OF ELECTRONS: 2.00000
- CHARGE: 0.00000
- ELECTRON TEMPERATURE(KELVIN): 0.00000
- OCCUPATION
- 2.0
-
- ============================================================
- | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
- ------------------------------------------------------------
- | Atomic Symbol : H |
- | Atomic Number : 1 |
- | Number of core states : 0 |
- | Number of valence states : 1 |
- | Exchange-Correlation Functional : |
- | Slater exchange : .6667 |
- | LDA correlation : Ceperley-Alder |
- | Electron Configuration : N L Occupation |
- | 1 S 1.0000 |
- | Full Potential Total Energy -.445894 |
- | Trouiller-Martins normconserving PP |
- | n l rc energy |
- | 1 S .5000 -.23366 |
- | 2 P .5000 -.23366 |
- | Number of Mesh Points : 511 |
- | Pseudoatom Total Energy -.445889 |
- ============================================================
-
- ****************************************************************
- * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
- * H 1.0080 1.2000 NO S LOCAL *
- ****************************************************************
-
-
- PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
- NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
- 0 17133 136605 90 1281 5089 1 1
- G=0 COMPONENT ON PROCESSOR : 0
- PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
-
- *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
- NUMBER OF CPUS PER TASK 1
- OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
-
- *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- ************************** SUPERCELL ***************************
- SYMMETRY: SIMPLE CUBIC
- LATTICE CONSTANT(a.u.): 15.11781
- CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
- VOLUME(OMEGA IN BOHR^3): 3455.14726
- LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
- LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
- LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
- RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
- RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
- RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
- REAL SPACE MESH: 90 90 90
- WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
- DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
- NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
- NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
- ****************************************************************
-
- *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- GENERATE ATOMIC BASIS SET
- H SLATER ORBITALS
- 1S ALPHA= 1.0000 OCCUPATION= 1.00
-
-
- INITIALIZATION TIME: 0.48 SECONDS
-
- *** MDPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
- *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
-
- ****************************************************************
- * ATOMIC COORDINATES *
- ****************************************************************
- 1 H 0.701088 0.000000 0.000000
- 2 H -0.701088 0.000000 0.000000
- ****************************************************************
-
-
- DEGREES OF FREEDOM FOR SYSTEM: 3
-
- RVSCAL| RESCALING IONIC TEMP FROM 50.00000 TO 50.00000
- ================================================================
- == FORCES INITIALIZATION ==
- ================================================================
- EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
-
- ****************************************************************
- * ATOMIC COORDINATES *
- ****************************************************************
- 1 H 0.701088 0.000000 0.000000
- 2 H -0.701088 0.000000 0.000000
- ****************************************************************
-
- ================================================================
- == END OF FORCES INITIALIZATION ==
- ================================================================
-
- TIME FOR INITIALIZATION: 1.07 SECONDS
-
- ****************************************************************
- * ATOMIC COORDINATES *
- ****************************************************************
- 1 H 0.702013 0.000966 0.001047
- 2 H -0.702013 -0.000966 -0.001047
- ****************************************************************
-
-
- TOTAL INTEGRATED ELECTRONIC DENSITY
- IN G-SPACE = 2.0000000000
- IN R-SPACE = 2.0000000000
-
- (K+E1+L+N+X) TOTAL ENERGY = -1.10234921 A.U.
- (K) KINETIC ENERGY = 0.83136071 A.U.
- (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48680398 A.U.
- (S) ESELF = 0.66490380 A.U.
- (R) ESR = 0.17235462 A.U.
- (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.86930120 A.U.
- (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
- (X) EXCHANGE-CORRELATION ENERGY = -0.57760473 A.U.
-
- NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU
- 1 0.00473 110.1 -1.10235 -1.10183 -1.09710 0.289E-05 0.25
- 2 0.01424 232.5 -1.11287 -1.11176 -1.09752 0.182E-04 0.25
- 3 0.02229 352.0 -1.12169 -1.12002 -1.09773 0.596E-04 0.25
- 4 0.02592 412.6 -1.12562 -1.12366 -1.09774 0.138E-03 0.24
- 5 0.02507 393.2 -1.12453 -1.12267 -1.09759 0.252E-03 0.23
- 6 0.02170 311.4 -1.12061 -1.11913 -1.09743 0.390E-03 0.24
- 7 0.01807 208.9 -1.11639 -1.11540 -1.09733 0.531E-03 0.23
- 8 0.01550 123.5 -1.11340 -1.11281 -1.09731 0.656E-03 0.23
- 9 0.01429 71.4 -1.11196 -1.11162 -1.09733 0.755E-03 0.24
- 10 0.01412 48.7 -1.11172 -1.11149 -1.09737 0.826E-03 0.23
- 11 0.01455 43.2 -1.11215 -1.11194 -1.09739 0.876E-03 0.23
- 12 0.01522 44.1 -1.11284 -1.11263 -1.09741 0.911E-03 0.23
- 13 0.01592 45.5 -1.11355 -1.11334 -1.09742 0.942E-03 0.23
- 14 0.01655 45.6 -1.11419 -1.11397 -1.09742 0.975E-03 0.24
- 15 0.01707 44.7 -1.11470 -1.11449 -1.09742 0.101E-02 0.23
- 16 0.01747 44.0 -1.11509 -1.11489 -1.09742 0.106E-02 0.22
- 17 0.01776 44.2 -1.11539 -1.11518 -1.09742 0.112E-02 0.24
- 18 0.01796 45.8 -1.11559 -1.11538 -1.09742 0.119E-02 0.23
- 19 0.01807 48.5 -1.11571 -1.11548 -1.09742 0.128E-02 0.23
- 20 0.01809 52.3 -1.11576 -1.11551 -1.09742 0.137E-02 0.23
- 21 0.01805 56.5 -1.11574 -1.11547 -1.09742 0.148E-02 0.23
- 22 0.01795 60.9 -1.11565 -1.11536 -1.09742 0.160E-02 0.24
- 23 0.01779 65.1 -1.11552 -1.11521 -1.09741 0.173E-02 0.23
- 24 0.01760 68.7 -1.11534 -1.11502 -1.09741 0.187E-02 0.24
- 25 0.01740 71.6 -1.11515 -1.11481 -1.09741 0.202E-02 0.24
- 26 0.01719 73.7 -1.11495 -1.11460 -1.09741 0.218E-02 0.23
- 27 0.01700 74.9 -1.11476 -1.11440 -1.09741 0.235E-02 0.23
- 28 0.01683 75.1 -1.11460 -1.11424 -1.09741 0.252E-02 0.25
- 29 0.01670 74.5 -1.11446 -1.11411 -1.09740 0.270E-02 0.24
- 30 0.01661 73.1 -1.11436 -1.11402 -1.09740 0.289E-02 0.24
- 31 0.01656 71.0 -1.11430 -1.11397 -1.09741 0.307E-02 0.23
- 32 0.01651 68.3 -1.11422 -1.11390 -1.09739 0.326E-02 0.23
- 33 0.01658 65.3 -1.11429 -1.11398 -1.09740 0.346E-02 0.23
- 34 0.01675 61.9 -1.11444 -1.11415 -1.09740 0.365E-02 0.23
- 35 0.01702 58.4 -1.11468 -1.11440 -1.09738 0.384E-02 0.23
- 36 0.01763 55.0 -1.11528 -1.11502 -1.09738 0.403E-02 0.23
- 37 0.01849 51.8 -1.11616 -1.11591 -1.09743 0.421E-02 0.23
- 38 0.01897 48.9 -1.11666 -1.11643 -1.09746 0.439E-02 0.23
- 39 0.01859 46.4 -1.11626 -1.11604 -1.09745 0.457E-02 0.22
- 40 0.01745 44.4 -1.11508 -1.11486 -1.09741 0.474E-02 0.23
- 41 0.01611 43.0 -1.11369 -1.11348 -1.09738 0.490E-02 0.23
- 42 0.01516 42.0 -1.11271 -1.11251 -1.09735 0.506E-02 0.23
- 43 0.01498 41.6 -1.11253 -1.11233 -1.09736 0.521E-02 0.23
- 44 0.01550 41.7 -1.11307 -1.11287 -1.09737 0.536E-02 0.24
- 45 0.01649 42.2 -1.11410 -1.11389 -1.09740 0.550E-02 0.24
- 46 0.01752 43.2 -1.11515 -1.11494 -1.09742 0.563E-02 0.23
- 47 0.01827 44.8 -1.11591 -1.11570 -1.09743 0.576E-02 0.29
- 48 0.01864 46.7 -1.11629 -1.11607 -1.09743 0.588E-02 0.28
- 49 0.01862 49.0 -1.11627 -1.11604 -1.09742 0.600E-02 0.24
- 50 0.01841 51.5 -1.11605 -1.11580 -1.09740 0.611E-02 0.23
-
- RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
-
- ****************************************************************
- * AVERAGED QUANTITIES *
- ****************************************************************
- MEAN VALUE +/- RMS DEVIATION
- <x> [<x^2>-<x>^2]**(1/2)
- ELECTRON KINETIC ENERGY 0.017239 0.288826E-02
- IONIC TEMPERATURE 88.6689 90.3464
- DENSITY FUNCTIONAL ENERGY -1.115075 0.322126E-02
- CLASSICAL ENERGY -1.114654 0.296260E-02
- CONSERVED ENERGY -1.097415 0.889663E-04
- NOSE ENERGY ELECTRONS 0.000000 0.00000
- NOSE ENERGY IONS 0.000000 0.00000
- CONSTRAINTS ENERGY 0.000000 0.00000
- RESTRAINTS ENERGY 0.000000 0.00000
- ION DISPLACEMENT 0.260644E-02 0.193303E-02
- CPU TIME 0.2361
-
- ****************************************************************
- * *
- * FINAL RESULTS *
- * *
- ****************************************************************
-
- ****************************************************************
- * ATOMIC COORDINATES *
- ****************************************************************
- 1 H 0.740084 0.045947 0.049790
- 2 H -0.740084 -0.045947 -0.049790
- ****************************************************************
-
-
- ****************************************************************
-
-
- ELECTRONIC GRADIENT:
- MAX. COMPONENT = 1.39929E-02 NORM = 2.08955E-03
-
- TOTAL INTEGRATED ELECTRONIC DENSITY
- IN G-SPACE = 1.9999999999
- IN R-SPACE = 1.9999999999
-
- (K+E1+L+N+X) TOTAL ENERGY = -1.11604886 A.U.
- (K) KINETIC ENERGY = 1.06454894 A.U.
- (E1=A-S+R) ELECTROSTATIC ENERGY = -0.50409415 A.U.
- (S) ESELF = 0.66490380 A.U.
- (R) ESR = 0.14497305 A.U.
- (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.04064388 A.U.
- (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
- (X) EXCHANGE-CORRELATION ENERGY = -0.63585977 A.U.
-
- ****************************************************************
-
-
-
- ****************************************************************
- * *
- * TIMING *
- * *
- ****************************************************************
- SUBROUTINE CALLS SELF TIME TOTAL TIME
- AVERAGE MAXIMUM AVERAGE MAXIMUM
- cpmd 1 0.00 0.00 13.36 13.36
- mdpt 1 0.00 0.00 12.89 12.89
- mdmain 1 0.02 0.02 12.89 12.89
- forcedr 51 0.00 0.00 11.98 11.98
- forces 51 0.00 0.00 11.97 11.97
- forces_a 51 0.00 0.00 9.41 9.41
- rscpot 51 0.00 0.00 9.41 9.41
- vofrho 52 0.00 0.00 8.04 8.04
- VOFRHOB 52 0.21 0.21 5.04 5.04
- INVFFTN 157 5.02 5.02 5.02 5.02
- FWFFTN 105 3.00 3.00 3.00 3.00
- VOFRHOA 52 0.12 0.12 3.00 3.00
- vpsi 53 0.26 0.26 2.65 2.65
- xcener_new 52 0.17 0.17 2.46 2.46
- mikeu 52 2.29 2.29 2.29 2.29
- rhoofr 51 0.39 0.39 1.70 1.70
- initrun 1 0.00 0.00 0.83 0.83
- rinitwf 1 0.00 0.00 0.83 0.83
- ATOMWF 1 0.00 0.00 0.83 0.83
- potfor 51 0.49 0.49 0.49 0.49
- ATRHO 1 0.35 0.35 0.40 0.40
- ppener 52 0.29 0.29 0.29 0.29
- rinit 1 0.00 0.00 0.26 0.26
- rggen 1 0.01 0.01 0.26 0.26
- loadpa 1 0.01 0.01 0.26 0.26
- EICALC 52 0.18 0.18 0.18 0.18
- NUMPW 1 0.10 0.10 0.10 0.10
- dist_ksmat 1 0.00 0.00 0.10 0.10
- RINFORCE 1 0.00 0.00 0.10 0.10
- loadpa_b 1 0.10 0.10 0.10 0.10
- loadpa_c 1 0.10 0.10 0.10 0.10
- FORMFN 1 0.10 0.10 0.10 0.10
- loadpa_a 1 0.05 0.05 0.05 0.05
- POSUPA 50 0.01 0.01 0.03 0.03
- ovlap 152 0.01 0.01 0.02 0.02
- VELUPA 100 0.02 0.02 0.02 0.02
- PHFAC 51 0.01 0.01 0.01 0.01
- RORTOG 50 0.00 0.00 0.01 0.01
- ****************************************************************
-
- CPU TIME : 0 HOURS 0 MINUTES 13.36 SECONDS
- ELAPSED TIME : 0 HOURS 0 MINUTES 13.37 SECONDS
- *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- PROGRAM CPMD ENDED AT: 2016-07-25 17:12:19.667
diff --git a/tests/data/parsers/cpmd/output.out b/tests/data/parsers/cpmd/output.out
deleted file mode 100644
index 8aec0bb4f6af15c02e00693022e72c907a4541d3..0000000000000000000000000000000000000000
--- a/tests/data/parsers/cpmd/output.out
+++ /dev/null
@@ -1,397 +0,0 @@
- cp_groups: we are using a 1 x 1 grid (groups x nprocs).
- PROGRAM CPMD STARTED AT: 2016-07-15 12:18:48.376
- SETCNST| USING: CODATA 2006 UNITS
-
-
- ****** ****** **** **** ******
- ******* ******* ********** *******
- *** ** *** ** **** ** ** ***
- ** ** *** ** ** ** ** **
- ** ******* ** ** ** **
- *** ****** ** ** ** ***
- ******* ** ** ** *******
- ****** ** ** ** ******
-
- VERSION 4.1-rUnversioned directory
-
- COPYRIGHT
- IBM RESEARCH DIVISION
- MPI FESTKOERPERFORSCHUNG STUTTGART
-
- The CPMD consortium
- Home Page: http://www.cpmd.org
- Mailing List: cpmd-list@cpmd.org
- E-mail: cpmd@cpmd.org
-
-
- *** Jun 22 2016 -- 12:41:05 ***
-
- THE INPUT FILE IS: input.inp
- THIS JOB RUNS ON: lenovo700
- THE CURRENT DIRECTORY IS:
- /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt
- THE TEMPORARY DIRECTORY IS:
- /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt
- THE PROCESS ID IS: 3514
- THE JOB WAS SUBMITTED BY: lauri
-
-
- ******************************************************************************
- * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
- ******************************************************************************
- * isolated hydrogen molecule. *
- * geometry optimization *
- ******************************************************************************
-
- OPTIMIZATION OF IONIC POSITIONS
-
- USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
- PATH TO THE RESTART FILES: ./
- GRAM-SCHMIDT ORTHOGONALIZATION
- MAXIMUM NUMBER OF STEPS: 10000 STEPS
- MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
- PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
- STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
- STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS
- NUMBER OF DISTINCT RESTART FILES: 1
- TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
- FICTITIOUS ELECTRON MASS: 400.0000
- TIME STEP FOR ELECTRONS: 5.0000
- TIME STEP FOR IONS: 5.0000
- CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
- WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
- THRESHOLD FOR THE WF-HESSIAN IS 0.5000
- MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
- STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
- FULL ELECTRONIC GRADIENT IS USED
- CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-04
- GEOMETRY OPTIMIZATION BY GDIIS/BFGS
- SIZE OF GDIIS MATRIX: 5
-GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz
- EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
- SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
- NUMBER OF SPLINE POINTS: 5000
-
- EXCHANGE CORRELATION FUNCTIONALS
- LDA EXCHANGE: NONE
- LDA XC THROUGH PADE APPROXIMATION
- S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
-
- *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- ***************************** ATOMS ****************************
- NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
- 1 H 8.259993 7.558904 7.558904 3
- 2 H 6.857816 7.558904 7.558904 3
- ****************************************************************
-
- NUMBER OF STATES: 1
- NUMBER OF ELECTRONS: 2.00000
- CHARGE: 0.00000
- ELECTRON TEMPERATURE(KELVIN): 0.00000
- OCCUPATION
- 2.0
-
- ============================================================
- | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
- ------------------------------------------------------------
- | Atomic Symbol : H |
- | Atomic Number : 1 |
- | Number of core states : 0 |
- | Number of valence states : 1 |
- | Exchange-Correlation Functional : |
- | Slater exchange : .6667 |
- | LDA correlation : Ceperley-Alder |
- | Electron Configuration : N L Occupation |
- | 1 S 1.0000 |
- | Full Potential Total Energy -.445894 |
- | Trouiller-Martins normconserving PP |
- | n l rc energy |
- | 1 S .5000 -.23366 |
- | 2 P .5000 -.23366 |
- | Number of Mesh Points : 511 |
- | Pseudoatom Total Energy -.445889 |
- ============================================================
-
- ****************************************************************
- * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
- * H 1.0080 1.2000 NO S LOCAL *
- ****************************************************************
-
-
- PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
- NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
- 0 17133 136605 90 1281 5089 1 1
- G=0 COMPONENT ON PROCESSOR : 0
- PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
-
- *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
- NUMBER OF CPUS PER TASK 1
- OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
-
- *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- ************************** SUPERCELL ***************************
- SYMMETRY: SIMPLE CUBIC
- LATTICE CONSTANT(a.u.): 15.11781
- CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
- VOLUME(OMEGA IN BOHR^3): 3455.14726
- LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
- LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
- LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
- RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
- RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
- RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
- REAL SPACE MESH: 90 90 90
- WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
- DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
- NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
- NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
- ****************************************************************
-
- *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- GENERATE ATOMIC BASIS SET
- H SLATER ORBITALS
- 1S ALPHA= 1.0000 OCCUPATION= 1.00
-
-
- INITIALIZATION TIME: 0.48 SECONDS
-
- *** GMOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
- *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
-
- ATOM COORDINATES GRADIENTS (-FORCES)
- 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
- 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
-
- INITIALIZE EMPIRICAL HESSIAN
- <<<<< ASSUMED BONDS >>>>>
- 2 <--> 1
- TOTAL NUMBER OF MOLECULAR STRUCTURES: 1
-
- ATOM COORDINATES GRADIENTS (-FORCES)
- 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
- 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
- CPU TIME FOR INITIALIZATION 0.83 SECONDS
-
-
- ================================================================
- = GEOMETRY OPTIMIZATION =
- ================================================================
- NFI GEMAX CNORM ETOT DETOT TCPU
- EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
- 1 3.816E-02 2.886E-03 -1.096898 -1.097E+00 0.21
- 2 8.628E-03 1.041E-03 -1.130803 -3.391E-02 0.21
- 3 2.736E-03 2.293E-04 -1.132376 -1.572E-03 0.20
- 4 6.115E-04 4.235E-05 -1.132456 -8.056E-05 0.21
- 5 1.532E-04 7.007E-06 -1.132459 -3.315E-06 0.20
- 6 3.895E-05 1.396E-06 -1.132460 -1.338E-07 0.21
- 7 6.288E-06 4.459E-07 -1.132460 -7.717E-09 0.21
- 8 7.941E-07 1.282E-07 -1.132460 -4.283E-10 0.21
- 9 1.237E-07 2.861E-08 -1.132460 -1.992E-11 0.21
- 10 2.278E-08 5.401E-09 -1.132460 -8.606E-13 0.21
-
- RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
-
- ATOM COORDINATES GRADIENTS (-FORCES)
- 1 H 8.2600 7.5589 7.5589 -1.780E-02 8.421E-17 7.760E-17
- 2 H 6.8578 7.5589 7.5589 1.780E-02 1.778E-16 1.682E-16
- ****************************************************************
- *** TOTAL STEP NR. 10 GEOMETRY STEP NR. 1 ***
- *** GNMAX= 1.779860E-02 ETOT= -1.132460 ***
- *** GNORM= 1.027603E-02 DETOT= 0.000E+00 ***
- *** CNSTR= 0.000000E+00 TCPU= 2.07 ***
- ****************************************************************
- 1 5.012E-03 9.718E-04 -1.131471 9.887E-04 0.25
- 2 4.287E-04 1.613E-04 -1.132846 -1.375E-03 0.25
- 3 1.489E-04 3.429E-05 -1.132883 -3.658E-05 0.24
- 4 3.265E-05 6.786E-06 -1.132885 -1.887E-06 0.22
- 5 7.649E-06 9.659E-07 -1.132885 -9.037E-08 0.20
- 6 1.707E-06 2.336E-07 -1.132885 -2.124E-09 0.20
- 7 3.870E-07 5.941E-08 -1.132885 -9.984E-11 0.21
- 8 7.619E-08 1.498E-08 -1.132885 -5.241E-12 0.24
- 9 2.806E-08 2.950E-09 -1.132885 -1.432E-13 0.22
-
- RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
-
- ATOM COORDINATES GRADIENTS (-FORCES)
- 1 H 8.2895 7.5589 7.5589 2.695E-03 7.970E-17 7.714E-17
- 2 H 6.8283 7.5589 7.5589 -2.695E-03 1.350E-16 1.183E-16
- ****************************************************************
- *** TOTAL STEP NR. 19 GEOMETRY STEP NR. 2 ***
- *** GNMAX= 2.694583E-03 [2.95E-02] ETOT= -1.132885 ***
- *** GNORM= 1.555718E-03 DETOT= -4.251E-04 ***
- *** CNSTR= 0.000000E+00 TCPU= 2.02 ***
- ****************************************************************
- 1 6.188E-04 1.259E-04 -1.132872 1.251E-05 0.14
- 2 6.604E-05 2.142E-05 -1.132895 -2.326E-05 0.14
- 3 2.121E-05 4.085E-06 -1.132896 -6.178E-07 0.14
- 4 5.282E-06 7.354E-07 -1.132896 -2.729E-08 0.14
- 5 1.316E-06 1.026E-07 -1.132896 -1.177E-09 0.14
- 6 3.022E-07 2.511E-08 -1.132896 -2.822E-11 0.15
- 7 4.514E-08 6.465E-09 -1.132896 -1.464E-12 0.16
- 8 6.481E-09 1.550E-09 -1.132896 -7.150E-14 0.14
-
- RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
-
- ATOM COORDINATES GRADIENTS (-FORCES)
- 1 H 8.2856 7.5589 7.5589 2.320E-04 6.810E-17 9.413E-17
- 2 H 6.8322 7.5589 7.5589 -2.320E-04 1.697E-16 1.268E-16
- ****************************************************************
- *** TOTAL STEP NR. 27 GEOMETRY STEP NR. 3 ***
- *** GNMAX= 2.319650E-04 [3.88E-03] ETOT= -1.132896 ***
- *** GNORM= 1.339250E-04 DETOT= -1.140E-05 ***
- *** CNSTR= 0.000000E+00 TCPU= 1.13 ***
- ****************************************************************
- 1 2.342E-05 4.736E-06 -1.132896 -2.010E-08 0.13
- 2 2.423E-06 8.019E-07 -1.132896 -3.290E-08 0.13
- 3 7.883E-07 1.543E-07 -1.132896 -8.668E-10 0.13
- 4 1.573E-07 2.777E-08 -1.132896 -3.902E-11 0.13
- 5 3.639E-08 3.740E-09 -1.132896 -1.561E-12 0.14
-
- RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
-
- ATOM COORDINATES GRADIENTS (-FORCES)
- 1 H 8.2855 7.5589 7.5589 1.381E-04 1.267E-16 1.019E-16
- 2 H 6.8323 7.5589 7.5589 -1.381E-04 1.620E-16 1.442E-16
- ****************************************************************
- *** TOTAL STEP NR. 32 GEOMETRY STEP NR. 4 ***
- *** GNMAX= 1.381353E-04 [1.46E-04] ETOT= -1.132896 ***
- *** GNORM= 7.975243E-05 DETOT= -5.391E-08 ***
- *** CNSTR= 0.000000E+00 TCPU= 0.66 ***
- ****************************************************************
- 1 9.625E-06 1.945E-06 -1.132896 -8.527E-09 0.13
- 2 9.934E-07 3.289E-07 -1.132896 -5.549E-09 0.14
- 3 3.220E-07 6.333E-08 -1.132896 -1.457E-10 0.14
- 4 7.210E-08 1.115E-08 -1.132896 -6.622E-12 0.13
- 5 1.683E-08 1.567E-09 -1.132896 -4.368E-13 0.14
-
- RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
-
- TOTAL INTEGRATED ELECTRONIC DENSITY
- IN G-SPACE = 2.0000000000
- IN R-SPACE = 2.0000000000
-
- (K+E1+L+N+X) TOTAL ENERGY = -1.13289611 A.U.
- (K) KINETIC ENERGY = 1.06574787 A.U.
- (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49247553 A.U.
- (S) ESELF = 0.66490380 A.U.
- (R) ESR = 0.15550684 A.U.
- (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06363345 A.U.
- (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
- (X) EXCHANGE-CORRELATION ENERGY = -0.64253500 A.U.
-
-
- ATOM COORDINATES GRADIENTS (-FORCES)
- 1 H 8.2854 7.5589 7.5589 9.967E-05 9.505E-17 6.575E-17
- 2 H 6.8324 7.5589 7.5589 -9.967E-05 1.824E-16 1.335E-16
- ****************************************************************
- *** TOTAL STEP NR. 37 GEOMETRY STEP NR. 5 ***
- *** GNMAX= 9.966603E-05 [5.98E-05] ETOT= -1.132896 ***
- *** GNORM= 5.754221E-05 DETOT= -1.423E-08 ***
- *** CNSTR= 0.000000E+00 TCPU= 0.68 ***
- ****************************************************************
- ================================================================
- = END OF GEOMETRY OPTIMIZATION =
- ================================================================
-
-
-
- RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
-
- ****************************************************************
- * *
- * FINAL RESULTS *
- * *
- ****************************************************************
-
- ATOM COORDINATES GRADIENTS (-FORCES)
- 1 H 8.2854 7.5589 7.5589 9.967E-05 9.505E-17 6.575E-17
- 2 H 6.8324 7.5589 7.5589 -9.967E-05 1.824E-16 1.335E-16
-
- ****************************************************************
-
-
- ELECTRONIC GRADIENT:
- MAX. COMPONENT = 1.68333E-08 NORM = 1.56737E-09
- NUCLEAR GRADIENT:
- MAX. COMPONENT = 9.96660E-05 NORM = 5.75422E-05
-
-
- TOTAL INTEGRATED ELECTRONIC DENSITY
- IN G-SPACE = 2.0000000000
- IN R-SPACE = 2.0000000000
-
- (K+E1+L+N+X) TOTAL ENERGY = -1.13289611 A.U.
- (K) KINETIC ENERGY = 1.06574787 A.U.
- (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49247553 A.U.
- (S) ESELF = 0.66490380 A.U.
- (R) ESR = 0.15550684 A.U.
- (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06363345 A.U.
- (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
- (X) EXCHANGE-CORRELATION ENERGY = -0.64253500 A.U.
-
- ****************************************************************
-
-
-
- ****************************************************************
- * *
- * TIMING *
- * *
- ****************************************************************
- SUBROUTINE CALLS SELF TIME TOTAL TIME
- AVERAGE MAXIMUM AVERAGE MAXIMUM
- cpmd 1 0.01 0.01 7.87 7.87
- gmopts 1 0.00 0.00 7.40 7.40
- RGMOPT 1 0.01 0.01 7.40 7.40
- updwf 37 0.00 0.00 6.56 6.56
- forcedr 37 0.00 0.00 6.46 6.46
- forces 37 0.00 0.00 6.46 6.46
- forces_a 37 0.00 0.00 4.97 4.97
- rscpot 37 0.00 0.00 4.97 4.97
- vofrho 38 0.00 0.00 4.32 4.32
- INVFFTN 115 2.89 2.89 2.89 2.89
- VOFRHOB 38 0.14 0.14 2.81 2.81
- FWFFTN 77 1.77 1.77 1.77 1.77
- vpsi 39 0.17 0.17 1.58 1.58
- VOFRHOA 38 0.08 0.08 1.51 1.51
- xcener_new 38 0.12 0.12 1.35 1.35
- mikeu 38 1.24 1.24 1.24 1.24
- rhoofr 37 0.22 0.22 0.98 0.98
- initrun 1 0.00 0.00 0.83 0.83
- rinitwf 1 0.00 0.00 0.83 0.83
- ATOMWF 1 0.00 0.00 0.83 0.83
- ATRHO 1 0.35 0.35 0.39 0.39
- rinit 1 0.00 0.00 0.25 0.25
- rggen 1 0.01 0.01 0.25 0.25
- loadpa 1 0.01 0.01 0.25 0.25
- ppener 38 0.17 0.17 0.17 0.17
- EICALC 38 0.10 0.10 0.10 0.10
- RINFORCE 1 0.00 0.00 0.10 0.10
- dist_ksmat 1 0.00 0.00 0.10 0.10
- NUMPW 1 0.10 0.10 0.10 0.10
- loadpa_b 1 0.10 0.10 0.10 0.10
- FORMFN 1 0.09 0.09 0.09 0.09
- loadpa_c 1 0.09 0.09 0.09 0.09
- odiis 37 0.08 0.08 0.08 0.08
- loadpa_a 1 0.04 0.04 0.04 0.04
- potfor 5 0.03 0.03 0.03 0.03
- forces_b 37 0.01 0.01 0.01 0.01
- ortho 41 0.00 0.00 0.01 0.01
- rgs 41 0.01 0.01 0.01 0.01
- PUTPS 1 0.01 0.01 0.01 0.01
- ****************************************************************
-
- CPU TIME : 0 HOURS 0 MINUTES 7.86 SECONDS
- ELAPSED TIME : 0 HOURS 0 MINUTES 7.88 SECONDS
- *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- PROGRAM CPMD ENDED AT: 2016-07-15 12:18:56.253
diff --git a/tests/data/parsers/cpmd/sg_output.out b/tests/data/parsers/cpmd/sg_output.out
deleted file mode 100644
index b7fb802822bc95d7164dab1cff250c4b764493de..0000000000000000000000000000000000000000
--- a/tests/data/parsers/cpmd/sg_output.out
+++ /dev/null
@@ -1,286 +0,0 @@
- cp_groups: we are using a 1 x 1 grid (groups x nprocs).
- PROGRAM CPMD STARTED AT: 2016-07-04 14:05:06.851
- SETCNST| USING: CODATA 2006 UNITS
-
-
- ****** ****** **** **** ******
- ******* ******* ********** *******
- *** ** *** ** **** ** ** ***
- ** ** *** ** ** ** ** **
- ** ******* ** ** ** **
- *** ****** ** ** ** ***
- ******* ** ** ** *******
- ****** ** ** ** ******
-
- VERSION 4.1-rUnversioned directory
-
- COPYRIGHT
- IBM RESEARCH DIVISION
- MPI FESTKOERPERFORSCHUNG STUTTGART
-
- The CPMD consortium
- Home Page: http://www.cpmd.org
- Mailing List: cpmd-list@cpmd.org
- E-mail: cpmd@cpmd.org
-
-
- *** Jun 22 2016 -- 12:41:05 ***
-
- THE INPUT FILE IS: input.inp
- THIS JOB RUNS ON: lenovo700
- THE CURRENT DIRECTORY IS:
- /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/h2
- THE TEMPORARY DIRECTORY IS:
- /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/h2
- THE PROCESS ID IS: 32589
- THE JOB WAS SUBMITTED BY: lauri
-
-
- ******************************************************************************
- * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
- ******************************************************************************
- * isolated hydrogen molecule. *
- * single point calculation. *
- ******************************************************************************
-
- SINGLE POINT DENSITY OPTIMIZATION
-
- USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
- PATH TO THE RESTART FILES: ./
- GRAM-SCHMIDT ORTHOGONALIZATION
- MAXIMUM NUMBER OF STEPS: 10000 STEPS
- MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
- PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
- STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
- NUMBER OF DISTINCT RESTART FILES: 1
- TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
- FICTITIOUS ELECTRON MASS: 400.0000
- TIME STEP FOR ELECTRONS: 5.0000
- TIME STEP FOR IONS: 5.0000
- CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
- WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
- THRESHOLD FOR THE WF-HESSIAN IS 0.5000
- MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
- STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
- FULL ELECTRONIC GRADIENT IS USED
- SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
- NUMBER OF SPLINE POINTS: 5000
-
- EXCHANGE CORRELATION FUNCTIONALS
- LDA EXCHANGE: NONE
- LDA XC THROUGH PADE APPROXIMATION
- S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
-
- *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- ***************************** ATOMS ****************************
- NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL
- 1 H 8.259993 7.558904 7.558904 3
- 2 H 6.857816 7.558904 7.558904 3
- ****************************************************************
-
- NUMBER OF STATES: 1
- NUMBER OF ELECTRONS: 2.00000
- CHARGE: 0.00000
- ELECTRON TEMPERATURE(KELVIN): 0.00000
- OCCUPATION
- 2.0
-
- ============================================================
- | Pseudopotential Report Thu Jan 11 18:21:49 1996 |
- ------------------------------------------------------------
- | Atomic Symbol : H |
- | Atomic Number : 1 |
- | Number of core states : 0 |
- | Number of valence states : 1 |
- | Exchange-Correlation Functional : |
- | Slater exchange : .6667 |
- | LDA correlation : Ceperley-Alder |
- | Electron Configuration : N L Occupation |
- | 1 S 1.0000 |
- | Full Potential Total Energy -.445894 |
- | Trouiller-Martins normconserving PP |
- | n l rc energy |
- | 1 S .5000 -.23366 |
- | 2 P .5000 -.23366 |
- | Number of Mesh Points : 511 |
- | Pseudoatom Total Energy -.445889 |
- ============================================================
-
- ****************************************************************
- * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
- * H 1.0080 1.2000 NO S LOCAL *
- ****************************************************************
-
-
- PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
- NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
- 0 17133 136605 90 1281 5089 1 1
- G=0 COMPONENT ON PROCESSOR : 0
- PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
-
- *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
- NUMBER OF CPUS PER TASK 1
- OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
-
- *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- ************************** SUPERCELL ***************************
- SYMMETRY: SIMPLE CUBIC
- LATTICE CONSTANT(a.u.): 15.11781
- CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000
- VOLUME(OMEGA IN BOHR^3): 3455.14726
- LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000
- LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000
- LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178
- RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000
- RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000
- RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661
- REAL SPACE MESH: 90 90 90
- WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
- DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
- NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133
- NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605
- ****************************************************************
-
- *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- GENERATE ATOMIC BASIS SET
- H SLATER ORBITALS
- 1S ALPHA= 1.0000 OCCUPATION= 1.00
-
-
- INITIALIZATION TIME: 0.48 SECONDS
-
- *** WFOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
- *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
-
- ATOM COORDINATES GRADIENTS (-FORCES)
- 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
- 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00
-
- TIME FOR WAVEFUNCTION INITIALIZATION: 0.83 SECONDS
- *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
- EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
-
- TOTAL INTEGRATED ELECTRONIC DENSITY
- IN G-SPACE = 2.0000000000
- IN R-SPACE = 2.0000000000
-
- (K+E1+L+N+X) TOTAL ENERGY = -1.09689770 A.U.
- (K) KINETIC ENERGY = 0.81247072 A.U.
- (E1=A-S+R) ELECTROSTATIC ENERGY = -0.48640053 A.U.
- (S) ESELF = 0.66490380 A.U.
- (R) ESR = 0.17302593 A.U.
- (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.84879440 A.U.
- (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
- (X) EXCHANGE-CORRELATION ENERGY = -0.57417350 A.U.
-
- NFI GEMAX CNORM ETOT DETOT TCPU
- 1 3.816E-02 2.886E-03 -1.096898 0.000E+00 0.23
- 2 8.628E-03 1.041E-03 -1.130803 -3.391E-02 0.22
- 3 2.736E-03 2.293E-04 -1.132376 -1.572E-03 0.22
- 4 6.115E-04 4.235E-05 -1.132456 -8.056E-05 0.22
- 5 1.532E-04 7.007E-06 -1.132459 -3.315E-06 0.24
- 6 3.895E-05 1.396E-06 -1.132460 -1.338E-07 0.22
- 7 6.288E-06 4.459E-07 -1.132460 -7.717E-09 0.22
- 8 7.941E-07 1.282E-07 -1.132460 -4.283E-10 0.22
- 9 1.237E-07 2.861E-08 -1.132460 -1.992E-11 0.22
- 10 2.278E-08 5.401E-09 -1.132460 -8.606E-13 0.22
-
- RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
- *** RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- ****************************************************************
- * *
- * FINAL RESULTS *
- * *
- ****************************************************************
-
- ATOM COORDINATES GRADIENTS (-FORCES)
- 1 H 8.2600 7.5589 7.5589 1.780E-02 -1.104E-16 -9.425E-17
- 2 H 6.8578 7.5589 7.5589 -1.780E-02 -1.867E-16 -1.490E-16
-
- ****************************************************************
-
-
- ELECTRONIC GRADIENT:
- MAX. COMPONENT = 1.15980E-08 NORM = 1.11525E-09
- NUCLEAR GRADIENT:
- MAX. COMPONENT = 1.77985E-02 NORM = 1.02760E-02
-
-
- TOTAL INTEGRATED ELECTRONIC DENSITY
- IN G-SPACE = 2.0000000000
- IN R-SPACE = 2.0000000000
-
- (K+E1+L+N+X) TOTAL ENERGY = -1.13245953 A.U.
- (K) KINETIC ENERGY = 1.09007149 A.U.
- (E1=A-S+R) ELECTROSTATIC ENERGY = -0.47319176 A.U.
- (S) ESELF = 0.66490380 A.U.
- (R) ESR = 0.17302593 A.U.
- (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.09902228 A.U.
- (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
- (X) EXCHANGE-CORRELATION ENERGY = -0.65031699 A.U.
-
- ****************************************************************
-
-
-
- ****************************************************************
- * *
- * TIMING *
- * *
- ****************************************************************
- SUBROUTINE CALLS SELF TIME TOTAL TIME
- AVERAGE MAXIMUM AVERAGE MAXIMUM
- cpmd 1 0.00 0.00 3.67 3.67
- rwfopt 1 0.00 0.00 3.20 3.20
- updwf 11 0.00 0.00 2.37 2.37
- forcedr 11 0.00 0.00 2.33 2.33
- forces 11 0.00 0.00 2.33 2.33
- forces_a 11 0.00 0.00 1.80 1.80
- rscpot 11 0.00 0.00 1.80 1.80
- vofrho 12 0.00 0.00 1.79 1.79
- VOFRHOB 12 0.04 0.04 1.22 1.22
- INVFFTN 37 1.12 1.12 1.12 1.12
- initrun 1 0.00 0.00 0.82 0.82
- rinitwf 1 0.00 0.00 0.82 0.82
- ATOMWF 1 0.00 0.00 0.82 0.82
- FWFFTN 25 0.69 0.69 0.69 0.69
- xcener_new 12 0.04 0.04 0.67 0.67
- mikeu 12 0.63 0.63 0.63 0.63
- vpsi 13 0.06 0.06 0.63 0.63
- VOFRHOA 12 0.03 0.03 0.57 0.57
- ATRHO 1 0.35 0.35 0.39 0.39
- rhoofr 11 0.07 0.07 0.34 0.34
- rinit 1 0.00 0.00 0.26 0.26
- rggen 1 0.01 0.01 0.26 0.26
- loadpa 1 0.01 0.01 0.25 0.25
- dist_ksmat 1 0.00 0.00 0.11 0.11
- RINFORCE 1 0.00 0.00 0.10 0.10
- NUMPW 1 0.10 0.10 0.10 0.10
- loadpa_b 1 0.10 0.10 0.10 0.10
- loadpa_c 1 0.10 0.10 0.10 0.10
- FORMFN 1 0.10 0.10 0.10 0.10
- ppener 12 0.06 0.06 0.06 0.06
- loadpa_a 1 0.04 0.04 0.04 0.04
- EICALC 12 0.04 0.04 0.04 0.04
- odiis 11 0.04 0.04 0.04 0.04
- PUTPS 1 0.01 0.01 0.01 0.01
- forces_b 11 0.00 0.00 0.01 0.01
- potfor 1 0.01 0.01 0.01 0.01
- fftprp 1 0.00 0.00 0.00 0.00
- ****************************************************************
-
- CPU TIME : 0 HOURS 0 MINUTES 3.67 SECONDS
- ELAPSED TIME : 0 HOURS 0 MINUTES 3.67 SECONDS
- *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE ***
-
- PROGRAM CPMD ENDED AT: 2016-07-04 14:05:10.523
diff --git a/tests/data/parsers/aims.out b/tests/data/parsers/fhi-aims/aims.out
similarity index 100%
rename from tests/data/parsers/aims.out
rename to tests/data/parsers/fhi-aims/aims.out
diff --git a/tests/data/parsers/match_test/vasprun.xml b/tests/data/parsers/match_test/vasprun.xml
new file mode 100644
index 0000000000000000000000000000000000000000..24d48411f6cc6465b20dc2f6dd400d030e75c0d9
--- /dev/null
+++ b/tests/data/parsers/match_test/vasprun.xml
@@ -0,0 +1,8 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<modeling>
+ <generator>
+ <i name="program" type="string">vasp </i>
+ <i name="version" type="string">5.3.2 </i>
+ <i name="subversion" type="string">13Sep12 (build Mar 19 2013 10:46:17) complex serial </i>
+ <i name="platform" type="string">LinuxIFC </i>
+ <i name="date" type="string">2013 12 05 </i>
diff --git a/tests/data/parsers/match_test/vasprun.xml.bands b/tests/data/parsers/match_test/vasprun.xml.bands
new file mode 100644
index 0000000000000000000000000000000000000000..80e23065f1e49a1a5ffb0a3de5a84160d2156421
--- /dev/null
+++ b/tests/data/parsers/match_test/vasprun.xml.bands
@@ -0,0 +1,10 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<modeling>
+ <generator>
+ <i name="program" type="string">vasp</i>
+ <i name="version" type="string">4.6.35 </i>
+ <i name="subversion" type="string">3Apr08 complex parallel</i>
+ <i name="platform" type="string">LinuxIFC</i>
+ <i name="date" type="string">2013 04 21</i>
+ <i name="time" type="string">17:15:34</i>
+ </generator>
diff --git a/tests/data/parsers/match_test/vasprun.xml.relax2 b/tests/data/parsers/match_test/vasprun.xml.relax2
new file mode 100644
index 0000000000000000000000000000000000000000..09cf5e7b20bb5b86356873676e36a5facd40c45a
--- /dev/null
+++ b/tests/data/parsers/match_test/vasprun.xml.relax2
@@ -0,0 +1,4 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<modeling>
+ <generator>
+ <i name="program" type="string">vasp</i>
diff --git a/tests/data/parsers/match_test/vasprun.xml.static b/tests/data/parsers/match_test/vasprun.xml.static
new file mode 100644
index 0000000000000000000000000000000000000000..88cf2dbe997e223a959ae3b34d846c76908ec13d
--- /dev/null
+++ b/tests/data/parsers/match_test/vasprun.xml.static
@@ -0,0 +1 @@
+not a vasp file
diff --git a/tests/data/parsers/nwchem/geo_opt/input.b b/tests/data/parsers/nwchem/geo_opt/input.b
deleted file mode 100644
index 45ae83c2a37529d790c90491a6d3bbb5ec2ffcd5..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/geo_opt/input.b and /dev/null differ
diff --git a/tests/data/parsers/nwchem/geo_opt/input.b^-1 b/tests/data/parsers/nwchem/geo_opt/input.b^-1
deleted file mode 100644
index 5a78bd09a570ea8133d34614f3422102094af6a8..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/geo_opt/input.b^-1 and /dev/null differ
diff --git a/tests/data/parsers/nwchem/geo_opt/input.c b/tests/data/parsers/nwchem/geo_opt/input.c
deleted file mode 100644
index 9018360d65a49dda333511f8531383512fceb991..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/geo_opt/input.c and /dev/null differ
diff --git a/tests/data/parsers/nwchem/geo_opt/input.db b/tests/data/parsers/nwchem/geo_opt/input.db
deleted file mode 100644
index 4f0013cc31c9c72c79fecf8d576f25e586fffd89..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/geo_opt/input.db and /dev/null differ
diff --git a/tests/data/parsers/nwchem/geo_opt/input.drv.hess b/tests/data/parsers/nwchem/geo_opt/input.drv.hess
deleted file mode 100644
index 58d27411e6efd160816d451c87f8f365148f0178..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/geo_opt/input.drv.hess and /dev/null differ
diff --git a/tests/data/parsers/nwchem/geo_opt/input.gridpts.0 b/tests/data/parsers/nwchem/geo_opt/input.gridpts.0
deleted file mode 100644
index bb9408a8719d490fe6c3b55cedeef71fee6b2a8f..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/geo_opt/input.gridpts.0 and /dev/null differ
diff --git a/tests/data/parsers/nwchem/geo_opt/input.movecs b/tests/data/parsers/nwchem/geo_opt/input.movecs
deleted file mode 100644
index 89a84c136807ba36e7634bd06a4c8cca30a4273c..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/geo_opt/input.movecs and /dev/null differ
diff --git a/tests/data/parsers/nwchem/geo_opt/input.nw b/tests/data/parsers/nwchem/geo_opt/input.nw
deleted file mode 100644
index e316fb098a48efd99d0dbde6b464e1e085ab805e..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/geo_opt/input.nw
+++ /dev/null
@@ -1,18 +0,0 @@
-title "WATER 6-311G* meta-GGA XC geometry"
-echo
-geometry units angstroms
- O 0.0 0.0 0.0
- H 0.0 0.0 1.0
- H 0.0 1.0 0.0
-end
-basis
- H library 6-311G*
- O library 6-311G*
-end
-dft
- iterations 50
- print kinetic_energy
- xc xtpss03 ctpss03
- decomp
-end
-task dft optimize
diff --git a/tests/data/parsers/nwchem/geo_opt/input.p b/tests/data/parsers/nwchem/geo_opt/input.p
deleted file mode 100644
index b7adbd2a988f44b60e53ad7cafea53ee6cb350bd..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/geo_opt/input.p and /dev/null differ
diff --git a/tests/data/parsers/nwchem/geo_opt/input.zmat b/tests/data/parsers/nwchem/geo_opt/input.zmat
deleted file mode 100644
index 3481c10ae48240816740058bf68e66c271a2d012..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/geo_opt/input.zmat and /dev/null differ
diff --git a/tests/data/parsers/nwchem/geo_opt/output.out b/tests/data/parsers/nwchem/geo_opt/output.out
deleted file mode 100644
index 0bc108f80f9732c2dd59b998901e1ac77f2cb7ce..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/geo_opt/output.out
+++ /dev/null
@@ -1,3159 +0,0 @@
- argument 1 = input.nw
-
-
-
-============================== echo of input deck ==============================
-title "WATER 6-311G* meta-GGA XC geometry"
-echo
-geometry units angstroms
- O 0.0 0.0 0.0
- H 0.0 0.0 1.0
- H 0.0 1.0 0.0
-end
-basis
- H library 6-311G*
- O library 6-311G*
-end
-dft
- iterations 50
- print kinetic_energy
- xc xtpss03 ctpss03
- decomp
-end
-task dft optimize
-================================================================================
-
-
-
-
-
-
- Northwest Computational Chemistry Package (NWChem) 6.6
- ------------------------------------------------------
-
-
- Environmental Molecular Sciences Laboratory
- Pacific Northwest National Laboratory
- Richland, WA 99352
-
- Copyright (c) 1994-2015
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
-
- NWChem is an open-source computational chemistry package
- distributed under the terms of the
- Educational Community License (ECL) 2.0
- A copy of the license is included with this distribution
- in the LICENSE.TXT file
-
- ACKNOWLEDGMENT
- --------------
-
- This software and its documentation were developed at the
- EMSL at Pacific Northwest National Laboratory, a multiprogram
- national laboratory, operated for the U.S. Department of Energy
- by Battelle under Contract Number DE-AC05-76RL01830. Support
- for this work was provided by the Department of Energy Office
- of Biological and Environmental Research, Office of Basic
- Energy Sciences, and the Office of Advanced Scientific Computing.
-
-
- Job information
- ---------------
-
- hostname = lenovo700
- program = nwchem
- date = Wed Aug 17 11:37:45 2016
-
- compiled = Mon_Feb_15_08:24:17_2016
- source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
- nwchem branch = 6.6
- nwchem revision = 27746
- ga revision = 10594
- input = input.nw
- prefix = input.
- data base = ./input.db
- status = startup
- nproc = 1
- time left = -1s
-
-
-
- Memory information
- ------------------
-
- heap = 13107198 doubles = 100.0 Mbytes
- stack = 13107195 doubles = 100.0 Mbytes
- global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
- total = 52428793 doubles = 400.0 Mbytes
- verify = yes
- hardfail = no
-
-
- Directory information
- ---------------------
-
- 0 permanent = .
- 0 scratch = .
-
-
-
-
- NWChem Input Module
- -------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
- ----------------------------------
-
- Scaling coordinates for geometry "geometry" by 1.889725989
- (inverse scale = 0.529177249)
-
- C2V symmetry detected
-
- ------
- auto-z
- ------
-
-
- Geometry "geometry" -> ""
- -------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.14142136
- 2 H 1.0000 0.70710678 0.00000000 0.56568542
- 3 H 1.0000 -0.70710678 0.00000000 0.56568542
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 8.8410208052
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value
- ----------- -------- ----- ----- ----- ----- ----- ----------
- 1 Stretch 1 2 1.00000
- 2 Stretch 1 3 1.00000
- 3 Bend 2 1 3 90.00000
-
-
- XYZ format geometry
- -------------------
- 3
- geometry
- O 0.00000000 0.00000000 -0.14142136
- H 0.70710678 0.00000000 0.56568542
- H -0.70710678 0.00000000 0.56568542
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.88973 | 1.00000
- 3 H | 1 O | 1.88973 | 1.00000
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 90.00
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
- library name resolved from: .nwchemrc
- library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
-
- Basis "ao basis" -> "" (cartesian)
- -----
- H (Hydrogen)
- ------------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 3.38650000E+01 0.025494
- 1 S 5.09479000E+00 0.190373
- 1 S 1.15879000E+00 0.852161
-
- 2 S 3.25840000E-01 1.000000
-
- 3 S 1.02741000E-01 1.000000
-
- O (Oxygen)
- ----------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 8.58850000E+03 0.001895
- 1 S 1.29723000E+03 0.014386
- 1 S 2.99296000E+02 0.070732
- 1 S 8.73771000E+01 0.240001
- 1 S 2.56789000E+01 0.594797
- 1 S 3.74004000E+00 0.280802
-
- 2 S 4.21175000E+01 0.113889
- 2 S 9.62837000E+00 0.920811
- 2 S 2.85332000E+00 -0.003274
-
- 3 P 4.21175000E+01 0.036511
- 3 P 9.62837000E+00 0.237153
- 3 P 2.85332000E+00 0.819702
-
- 4 S 9.05661000E-01 1.000000
-
- 5 P 9.05661000E-01 1.000000
-
- 6 S 2.55611000E-01 1.000000
-
- 7 P 2.55611000E-01 1.000000
-
- 8 D 1.29200000E+00 1.000000
-
-
-
- Summary of "ao basis" -> "" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
-
-
- NWChem Geometry Optimization
- ----------------------------
-
-
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
- maximum gradient threshold (gmax) = 0.000450
- rms gradient threshold (grms) = 0.000300
- maximum cartesian step threshold (xmax) = 0.001800
- rms cartesian step threshold (xrms) = 0.001200
- fixed trust radius (trust) = 0.300000
- maximum step size to saddle (sadstp) = 0.100000
- energy precision (eprec) = 5.0D-06
- maximum number of steps (nptopt) = 20
- initial hessian option (inhess) = 0
- line search option (linopt) = 1
- hessian update option (modupd) = 1
- saddle point option (modsad) = 0
- initial eigen-mode to follow (moddir) = 0
- initial variable to follow (vardir) = 0
- follow first negative mode (firstneg) = T
- apply conjugacy (opcg) = F
- source of zmatrix = autoz
-
-
- -------------------
- Energy Minimization
- -------------------
-
-
- Names of Z-matrix variables
- 1 2 3
-
- Variables with the same non-blank name are constrained to be equal
-
-
- Using diagonal initial Hessian
- Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
-
- --------
- Step 0
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.14142136
- 2 H 1.0000 0.70710678 0.00000000 0.56568542
- 3 H 1.0000 -0.70710678 0.00000000 0.56568542
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 8.8410208052
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 6.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Superposition of Atomic Density Guess
- -------------------------------------
-
- Sum of atomic energies: -75.77574266
-
- Non-variational initial energy
- ------------------------------
-
- Total energy = -75.874278
- 1-e energy = -121.209917
- 2-e energy = 36.494618
- HOMO = -0.460992
- LUMO = 0.060714
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.1
- Time prior to 1st pass: 0.1
-
- Kinetic energy = 76.717720506076
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222098
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184429
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.3783943639 -8.52D+01 3.59D-02 5.01D-01 0.2
-
- Kinetic energy = 74.474080853784
-
- d= 0,ls=0.0,diis 2 -76.3344301008 4.40D-02 2.14D-02 1.02D+00 0.2
-
- Kinetic energy = 76.563499897623
-
- d= 0,ls=0.0,diis 3 -76.4271723440 -9.27D-02 2.42D-03 3.10D-02 0.2
-
- Kinetic energy = 76.195319300833
-
- d= 0,ls=0.0,diis 4 -76.4293867273 -2.21D-03 4.22D-04 3.84D-04 0.3
-
- Kinetic energy = 76.208234186846
-
- d= 0,ls=0.0,diis 5 -76.4294179747 -3.12D-05 4.73D-05 6.17D-06 0.3
-
- Kinetic energy = 76.204164606424
-
- d= 0,ls=0.0,diis 6 -76.4294186114 -6.37D-07 1.12D-06 1.04D-08 0.3
-
-
- Total DFT energy = -76.429418611381
- One electron energy = -122.449124617482
- Coulomb energy = 46.504206560460
- Exchange energy = -8.998933786686
- Correlation energy = -0.326587572885
- Nuclear repulsion energy = 8.841020805213
-
- Numeric. integr. density = 9.999999689633
-
- Total iterative time = 0.3s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.887723D+01 Symmetry=a1
- MO Center= 6.4D-18, 2.2D-19, -1.4D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552160 1 O s 2 0.467343 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.378530D-01 Symmetry=a1
- MO Center= 1.5D-16, -1.6D-17, 9.9D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.534291 1 O s 10 0.423625 1 O s
- 2 -0.184117 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.414436D-01 Symmetry=b1
- MO Center= -1.9D-16, 7.9D-18, 1.2D-01, r^2= 8.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.361093 1 O px 11 0.248606 1 O px
- 3 0.238019 1 O px 21 0.189897 2 H s
- 24 -0.189897 3 H s 20 0.150238 2 H s
- 23 -0.150238 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.526231D-01 Symmetry=a1
- MO Center= 3.4D-17, -7.6D-34, -2.0D-01, r^2= 7.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 -0.377832 1 O s 9 0.349078 1 O pz
- 13 0.319408 1 O pz 6 -0.260357 1 O s
- 5 0.246884 1 O pz
-
- Vector 5 Occ=2.000000D+00 E=-2.457410D-01 Symmetry=b2
- MO Center= -8.8D-19, -4.6D-20, -1.3D-01, r^2= 6.1D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.495690 1 O py 8 0.423857 1 O py
- 4 0.305438 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 3.057886D-03 Symmetry=a1
- MO Center= -1.1D-15, 7.3D-17, 7.1D-01, r^2= 2.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.827228 1 O s 22 -0.698041 2 H s
- 25 -0.698041 3 H s 13 0.325335 1 O pz
- 9 0.207674 1 O pz 6 0.185721 1 O s
-
- Vector 7 Occ=0.000000D+00 E= 8.109053D-02 Symmetry=b1
- MO Center= 7.8D-16, 5.2D-18, 6.3D-01, r^2= 3.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.292663 2 H s 25 -1.292663 3 H s
- 11 -0.583754 1 O px 7 -0.253734 1 O px
- 3 -0.188574 1 O px 21 0.188169 2 H s
- 24 -0.188169 3 H s
-
- Vector 8 Occ=0.000000D+00 E= 3.151192D-01 Symmetry=b1
- MO Center= -4.4D-16, 1.8D-18, 2.5D-01, r^2= 2.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 -1.241676 2 H s 25 1.241676 3 H s
- 21 1.202708 2 H s 24 -1.202708 3 H s
- 11 -0.601141 1 O px 7 -0.164174 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.899828D-01 Symmetry=a1
- MO Center= 7.9D-16, 5.1D-17, 5.8D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.537143 2 H s 24 1.537143 3 H s
- 13 -0.807604 1 O pz 22 -0.776504 2 H s
- 25 -0.776504 3 H s 10 -0.736884 1 O s
- 9 -0.271174 1 O pz 5 -0.157938 1 O pz
- 6 -0.157305 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.343501D-01 Symmetry=b2
- MO Center= -1.2D-18, -2.1D-21, -1.4D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.121928 1 O py 8 -0.803421 1 O py
- 4 -0.273330 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.646430D-01 Symmetry=a1
- MO Center= 1.4D-16, 3.2D-17, -6.2D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.474111 1 O pz 9 -0.747576 1 O pz
- 21 -0.510630 2 H s 24 -0.510630 3 H s
- 6 0.353161 1 O s 5 -0.227985 1 O pz
-
- Vector 12 Occ=0.000000D+00 E= 8.610439D-01 Symmetry=b1
- MO Center= -6.4D-16, -9.5D-20, -1.5D-01, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.651352 1 O px 7 -0.830382 1 O px
- 22 -0.765944 2 H s 25 0.765944 3 H s
- 3 -0.259163 1 O px 21 -0.231208 2 H s
- 24 0.231208 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.036645D+00 Symmetry=a1
- MO Center= 8.3D-16, 1.3D-17, 2.5D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.135118 1 O s 6 -1.408504 1 O s
- 13 1.226308 1 O pz 21 -0.933994 2 H s
- 24 -0.933994 3 H s 22 -0.272524 2 H s
- 25 -0.272524 3 H s 9 -0.258569 1 O pz
- 14 -0.239882 1 O dxx 19 -0.234906 1 O dzz
-
- Vector 14 Occ=0.000000D+00 E= 1.984319D+00 Symmetry=b1
- MO Center= -2.1D-16, 2.5D-32, 4.8D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.653376 2 H s 24 -1.653376 3 H s
- 20 -0.926353 2 H s 23 0.926353 3 H s
- 22 -0.868221 2 H s 25 0.868221 3 H s
- 16 -0.699162 1 O dxz 11 -0.310510 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.091544D+00 Symmetry=a1
- MO Center= -1.2D-16, -3.5D-21, 5.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.631955 2 H s 24 1.631955 3 H s
- 20 -0.997630 2 H s 23 -0.997630 3 H s
- 22 -0.534556 2 H s 25 -0.534556 3 H s
- 13 -0.470237 1 O pz 10 -0.454927 1 O s
- 14 -0.240951 1 O dxx 17 0.217685 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = -0.11770266
-
- moments of inertia (a.u.)
- ------------------
- 3.196225286295 0.000000000000 0.000000000000
- 0.000000000000 6.795233176450 0.000000000000
- 0.000000000000 0.000000000000 3.599007890155
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.953890 0.476945 0.476945 0.000000
-
- 2 2 0 0 -3.691602 -3.631333 -3.631333 3.571064
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.504464 -2.752232 -2.752232 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.275822 -3.566337 -3.566337 2.856851
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 6.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.267248 0.000000 0.000000 -0.056081
- 2 H 1.336238 0.000000 1.068990 -0.006520 0.000000 0.028040
- 3 H -1.336238 0.000000 1.068990 0.006520 0.000000 0.028040
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
-@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
-@ ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 0 -76.42941861 0.0D+00 0.02444 0.01880 0.00000 0.00000 0.4
-
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 1.00000 0.01522
- 2 Stretch 1 3 1.00000 0.01522
- 3 Bend 2 1 3 90.00000 -0.02444
-
- Restricting large step in mode 3 eval= 4.8D-02 step= 5.1D-01 new= 3.0D-01
- Restricting overall step due to large component. alpha= 1.00
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.4
- Time prior to 1st pass: 0.4
-
- Kinetic energy = 76.224888867220
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4335254523 -8.55D+01 5.71D-03 1.11D-02 0.5
-
- Kinetic energy = 76.410189861786
-
- d= 0,ls=0.0,diis 2 -76.4347505400 -1.23D-03 1.98D-03 6.29D-03 0.5
-
- Kinetic energy = 76.153862196243
-
- d= 0,ls=0.0,diis 3 -76.4350567042 -3.06D-04 7.38D-04 3.01D-03 0.6
-
- Kinetic energy = 76.258009373114
-
- d= 0,ls=0.0,diis 4 -76.4352913238 -2.35D-04 4.28D-05 5.89D-06 0.6
-
- Kinetic energy = 76.261987855622
-
- d= 0,ls=0.0,diis 5 -76.4352918871 -5.63D-07 1.06D-06 3.44D-09 0.6
-
-
- Total DFT energy = -76.435291887120
- One electron energy = -122.837809492827
- Coulomb energy = 46.717635011511
- Exchange energy = -9.020290150285
- Correlation energy = -0.327702033264
- Nuclear repulsion energy = 9.032874777744
-
- Numeric. integr. density = 9.999998749318
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886839D+01 Symmetry=a1
- MO Center= -6.2D-19, -6.0D-20, -9.2D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552154 1 O s 2 0.467311 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.391500D-01 Symmetry=a1
- MO Center= -1.6D-19, 1.4D-35, 1.3D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.536036 1 O s 10 0.422767 1 O s
- 2 -0.184744 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.656301D-01 Symmetry=b1
- MO Center= -2.1D-17, -1.4D-17, 1.5D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.360007 1 O px 3 0.235959 1 O px
- 11 0.235156 1 O px 21 0.185064 2 H s
- 24 -0.185064 3 H s 20 0.156094 2 H s
- 23 -0.156094 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.336460D-01 Symmetry=a1
- MO Center= 3.0D-17, 3.8D-34, -1.8D-01, r^2= 7.1D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 9 0.358216 1 O pz 10 -0.354312 1 O s
- 13 0.350978 1 O pz 5 0.254973 1 O pz
- 6 -0.246579 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.440609D-01 Symmetry=b2
- MO Center= -4.6D-18, -8.6D-22, -8.1D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.497353 1 O py 8 0.423148 1 O py
- 4 0.304365 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.194875D-02 Symmetry=a1
- MO Center= -1.7D-15, 5.5D-17, 6.9D-01, r^2= 3.0D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.869428 1 O s 22 -0.721607 2 H s
- 25 -0.721607 3 H s 13 0.300162 1 O pz
- 6 0.193314 1 O s 9 0.189483 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 8.897537D-02 Symmetry=b1
- MO Center= 1.6D-15, 8.3D-18, 6.3D-01, r^2= 3.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.315447 2 H s 25 -1.315447 3 H s
- 11 -0.580415 1 O px 7 -0.243792 1 O px
- 3 -0.180132 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.363894D-01 Symmetry=b1
- MO Center= 2.2D-16, 3.9D-18, 2.0D-01, r^2= 2.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.277047 2 H s 24 -1.277047 3 H s
- 22 -1.113120 2 H s 25 1.113120 3 H s
- 11 -0.756672 1 O px 7 -0.185276 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.943975D-01 Symmetry=a1
- MO Center= 1.0D-16, -2.2D-22, 5.8D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.570711 2 H s 24 1.570711 3 H s
- 10 -0.861835 1 O s 13 -0.811821 1 O pz
- 22 -0.747057 2 H s 25 -0.747057 3 H s
- 9 -0.237618 1 O pz 6 -0.161102 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.360069D-01 Symmetry=b2
- MO Center= -3.2D-18, -4.3D-21, -9.2D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.121303 1 O py 8 -0.804720 1 O py
- 4 -0.273329 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.567592D-01 Symmetry=a1
- MO Center= 2.2D-17, 5.0D-18, -4.8D-01, r^2= 1.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.445196 1 O pz 9 -0.769496 1 O pz
- 21 -0.457693 2 H s 24 -0.457693 3 H s
- 6 0.261025 1 O s 5 -0.240287 1 O pz
- 10 0.234711 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.643527D-01 Symmetry=b1
- MO Center= 1.3D-15, -6.0D-19, -1.1D-01, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.720158 1 O px 7 -0.835036 1 O px
- 22 -0.769873 2 H s 25 0.769873 3 H s
- 3 -0.257443 1 O px 21 -0.258483 2 H s
- 24 0.258483 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.035813D+00 Symmetry=a1
- MO Center= -8.9D-16, -2.6D-18, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.143680 1 O s 6 -1.431353 1 O s
- 13 1.016882 1 O pz 21 -0.817331 2 H s
- 24 -0.817331 3 H s 22 -0.334642 2 H s
- 25 -0.334642 3 H s 14 -0.250919 1 O dxx
- 19 -0.222775 1 O dzz 9 -0.201033 1 O pz
-
- Vector 14 Occ=0.000000D+00 E= 1.987622D+00 Symmetry=b1
- MO Center= -2.8D-16, 4.9D-32, 4.5D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.644286 2 H s 24 -1.644286 3 H s
- 20 -0.910068 2 H s 23 0.910068 3 H s
- 22 -0.817291 2 H s 25 0.817291 3 H s
- 16 -0.709549 1 O dxz 11 -0.387110 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.067281D+00 Symmetry=a1
- MO Center= 1.7D-16, -9.2D-23, 5.4D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.675284 2 H s 24 1.675284 3 H s
- 20 -0.986367 2 H s 23 -0.986367 3 H s
- 10 -0.586609 1 O s 22 -0.522988 2 H s
- 25 -0.522988 3 H s 13 -0.492682 1 O pz
- 14 -0.304859 1 O dxx 17 0.211572 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = -0.04015001
-
- moments of inertia (a.u.)
- ------------------
- 2.562431654489 0.000000000000 0.000000000000
- 0.000000000000 6.531347043594 0.000000000000
- 0.000000000000 0.000000000000 3.968915389105
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.913431 0.130522 0.130522 0.652386
-
- 2 2 0 0 -3.372974 -3.655537 -3.655537 3.938100
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.475194 -2.737597 -2.737597 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.344592 -3.338754 -3.338754 2.332915
-
-
- Parallel integral file used 1 records with 0 large values
-
- Line search:
- step= 1.00 grad=-8.7D-03 hess= 2.8D-03 energy= -76.435292 mode=downhill
- new step= 1.53 predicted energy= -76.436095
-
- --------
- Step 1
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06559340
- 2 H 1.0000 0.75846814 0.00000000 0.52777145
- 3 H 1.0000 -0.75846814 0.00000000 0.52777145
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.1410541682
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0030584333
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.7
- Time prior to 1st pass: 0.7
-
- Kinetic energy = 76.276527443972
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4356161296 -8.56D+01 2.91D-03 3.03D-03 0.7
-
- Kinetic energy = 76.370020459937
-
- d= 0,ls=0.0,diis 2 -76.4359552178 -3.39D-04 9.91D-04 1.60D-03 0.8
-
- Kinetic energy = 76.238989207584
-
- d= 0,ls=0.0,diis 3 -76.4360295808 -7.44D-05 3.75D-04 7.98D-04 0.8
-
- Kinetic energy = 76.293067140943
-
- d= 0,ls=0.0,diis 4 -76.4360910558 -6.15D-05 2.24D-05 1.44D-06 0.8
-
- Kinetic energy = 76.295047473774
-
- d= 0,ls=0.0,diis 5 -76.4360911945 -1.39D-07 5.98D-07 1.19D-09 0.9
-
-
- Total DFT energy = -76.436091194526
- One electron energy = -123.051171698386
- Coulomb energy = 46.834078704526
- Exchange energy = -9.031723952362
- Correlation energy = -0.328328416551
- Nuclear repulsion energy = 9.141054168247
-
- Numeric. integr. density = 10.000000231088
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886357D+01 Symmetry=a1
- MO Center= 1.5D-18, -2.2D-20, -6.5D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552149 1 O s 2 0.467292 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.400739D-01 Symmetry=a1
- MO Center= -3.2D-17, 1.8D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.537054 1 O s 10 0.421132 1 O s
- 2 -0.185067 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.782817D-01 Symmetry=b1
- MO Center= 9.0D-17, -1.4D-17, 1.6D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.359898 1 O px 3 0.235321 1 O px
- 11 0.228678 1 O px 21 0.182283 2 H s
- 24 -0.182283 3 H s 20 0.158832 2 H s
- 23 -0.158832 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.239483D-01 Symmetry=a1
- MO Center= -8.2D-18, 2.8D-17, -1.6D-01, r^2= 6.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.366691 1 O pz 9 0.362993 1 O pz
- 10 -0.341101 1 O s 5 0.259044 1 O pz
- 6 -0.238438 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.432770D-01 Symmetry=b2
- MO Center= 6.8D-17, 3.9D-21, -5.5D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498189 1 O py 8 0.422822 1 O py
- 4 0.303785 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.617712D-02 Symmetry=a1
- MO Center= -8.0D-15, -4.2D-17, 6.8D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.893108 1 O s 22 -0.732155 2 H s
- 25 -0.732155 3 H s 13 0.287127 1 O pz
- 6 0.197408 1 O s 9 0.180042 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.276359D-02 Symmetry=b1
- MO Center= 9.0D-15, -6.8D-18, 6.3D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.327419 2 H s 25 -1.327419 3 H s
- 11 -0.575945 1 O px 7 -0.237760 1 O px
- 3 -0.175113 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.504070D-01 Symmetry=b1
- MO Center= 3.5D-15, -5.3D-18, 1.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.328908 2 H s 24 -1.328908 3 H s
- 22 -1.052430 2 H s 25 1.052430 3 H s
- 11 -0.849570 1 O px 7 -0.195372 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.919035D-01 Symmetry=a1
- MO Center= -3.8D-15, -2.4D-17, 5.8D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.574277 2 H s 24 1.574277 3 H s
- 10 -0.923745 1 O s 13 -0.804144 1 O pz
- 22 -0.727763 2 H s 25 -0.727763 3 H s
- 9 -0.216136 1 O pz 6 -0.159278 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.368368D-01 Symmetry=b2
- MO Center= -7.4D-18, -3.0D-22, -6.5D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120990 1 O py 8 -0.805406 1 O py
- 4 -0.273309 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.526955D-01 Symmetry=a1
- MO Center= 7.0D-17, -2.7D-17, -4.0D-01, r^2= 1.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.416773 1 O pz 9 -0.779645 1 O pz
- 21 -0.413770 2 H s 24 -0.413770 3 H s
- 10 0.287178 1 O s 5 -0.246543 1 O pz
- 6 0.212840 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.662519D-01 Symmetry=b1
- MO Center= -5.9D-17, 3.2D-31, -9.1D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.762563 1 O px 7 -0.837224 1 O px
- 22 -0.774417 2 H s 25 0.774417 3 H s
- 21 -0.277954 2 H s 24 0.277954 3 H s
- 3 -0.256386 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.033844D+00 Symmetry=a1
- MO Center= -5.8D-16, -2.0D-21, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.124610 1 O s 6 -1.439072 1 O s
- 13 0.897048 1 O pz 21 -0.741052 2 H s
- 24 -0.741052 3 H s 22 -0.368911 2 H s
- 25 -0.368911 3 H s 14 -0.253810 1 O dxx
- 19 -0.216989 1 O dzz 17 -0.179254 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 1.993161D+00 Symmetry=b1
- MO Center= 5.0D-15, -2.4D-17, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.646926 2 H s 24 -1.646926 3 H s
- 20 -0.904310 2 H s 23 0.904310 3 H s
- 22 -0.793014 2 H s 25 0.793014 3 H s
- 16 -0.709754 1 O dxz 11 -0.432786 1 O px
- 3 0.157395 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.051346D+00 Symmetry=a1
- MO Center= -6.8D-15, 9.1D-18, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.687543 2 H s 24 1.687543 3 H s
- 20 -0.976448 2 H s 23 -0.976448 3 H s
- 10 -0.650475 1 O s 22 -0.514130 2 H s
- 25 -0.514130 3 H s 13 -0.493909 1 O pz
- 14 -0.332983 1 O dxx 17 0.207865 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00153629
-
- moments of inertia (a.u.)
- ------------------
- 2.250665754918 0.000000000000 0.000000000000
- 0.000000000000 6.391496542812 0.000000000000
- 0.000000000000 0.000000000000 4.140830787894
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.887419 -0.057820 -0.057820 1.003058
-
- 2 2 0 0 -3.213338 -3.661009 -3.661009 4.108680
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.458622 -2.729311 -2.729311 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.380088 -3.246196 -3.246196 2.112304
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.123954 0.000000 0.000000 0.005355
- 2 H 1.433297 0.000000 0.997343 -0.007114 0.000000 -0.002678
- 3 H -1.433297 0.000000 0.997343 0.007114 0.000000 -0.002678
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 1 -76.43609119 -6.7D-03 0.00725 0.00606 0.07309 0.14394 1.0
-
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96299 -0.00725
- 2 Stretch 1 3 0.96299 -0.00725
- 3 Bend 2 1 3 103.92643 -0.00219
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 1.0
- Time prior to 1st pass: 1.0
-
- Kinetic energy = 76.283049123314
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4360951811 -8.55D+01 7.11D-04 8.64D-04 1.0
-
- Kinetic energy = 76.203573797121
-
- d= 0,ls=0.0,diis 2 -76.4361246164 -2.94D-05 5.28D-04 6.74D-04 1.1
-
- Kinetic energy = 76.277316544264
-
- d= 0,ls=0.0,diis 3 -76.4361672026 -4.26D-05 1.83D-04 1.47D-04 1.1
-
- Kinetic energy = 76.253201299014
-
- d= 0,ls=0.0,diis 4 -76.4361787026 -1.15D-05 1.59D-05 7.92D-07 1.1
-
- Kinetic energy = 76.254076602436
-
- d= 0,ls=0.0,diis 5 -76.4361787618 -5.92D-08 1.53D-06 6.51D-09 1.2
-
-
- Total DFT energy = -76.436178761780
- One electron energy = -122.855090686315
- Coulomb energy = 46.739242126155
- Exchange energy = -9.021206541888
- Correlation energy = -0.327799018772
- Nuclear repulsion energy = 9.028675359040
-
- Numeric. integr. density = 10.000001325641
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886478D+01 Symmetry=a1
- MO Center= -5.5D-18, 9.0D-21, -6.4D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552155 1 O s 2 0.467303 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.341773D-01 Symmetry=a1
- MO Center= 4.4D-17, -1.6D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538778 1 O s 10 0.424697 1 O s
- 2 -0.185656 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.766248D-01 Symmetry=b1
- MO Center= 4.2D-17, -1.2D-17, 1.7D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.358479 1 O px 3 0.234173 1 O px
- 11 0.229520 1 O px 21 0.182915 2 H s
- 24 -0.182915 3 H s 20 0.158076 2 H s
- 23 -0.158076 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.209144D-01 Symmetry=a1
- MO Center= 1.3D-17, 1.3D-17, -1.6D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.370031 1 O pz 9 0.363118 1 O pz
- 10 -0.335615 1 O s 5 0.259392 1 O pz
- 6 -0.235408 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.422224D-01 Symmetry=b2
- MO Center= 5.7D-17, -7.3D-22, -5.4D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498409 1 O py 8 0.422465 1 O py
- 4 0.304028 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.379279D-02 Symmetry=a1
- MO Center= 1.2D-14, -4.5D-17, 6.7D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.889799 1 O s 22 -0.724981 2 H s
- 25 -0.724981 3 H s 13 0.293427 1 O pz
- 6 0.199053 1 O s 9 0.182164 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 8.989835D-02 Symmetry=b1
- MO Center= -1.1D-14, -2.5D-32, 6.3D-01, r^2= 3.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.294495 2 H s 25 -1.294495 3 H s
- 11 -0.579545 1 O px 7 -0.241028 1 O px
- 3 -0.177605 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.475741D-01 Symmetry=b1
- MO Center= -8.9D-16, 0.0D+00, 1.8D-01, r^2= 2.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.316878 2 H s 24 -1.316878 3 H s
- 22 -1.063674 2 H s 25 1.063674 3 H s
- 11 -0.829783 1 O px 7 -0.195865 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.816205D-01 Symmetry=a1
- MO Center= 7.6D-16, -1.7D-17, 5.9D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.528999 2 H s 24 1.528999 3 H s
- 10 -0.845333 1 O s 13 -0.760275 1 O pz
- 22 -0.737462 2 H s 25 -0.737462 3 H s
- 9 -0.208456 1 O pz 6 -0.156254 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.371605D-01 Symmetry=b2
- MO Center= 9.2D-18, 4.1D-21, -6.4D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120904 1 O py 8 -0.805352 1 O py
- 4 -0.273429 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.531442D-01 Symmetry=a1
- MO Center= 3.3D-16, 7.9D-18, -3.9D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.397752 1 O pz 9 -0.781592 1 O pz
- 21 -0.396025 2 H s 24 -0.396025 3 H s
- 10 0.255467 1 O s 5 -0.247883 1 O pz
- 6 0.213101 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.655674D-01 Symmetry=b1
- MO Center= 1.3D-15, -1.1D-18, -9.8D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.772511 1 O px 7 -0.837334 1 O px
- 22 -0.743467 2 H s 25 0.743467 3 H s
- 21 -0.299552 2 H s 24 0.299552 3 H s
- 3 -0.255877 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.031682D+00 Symmetry=a1
- MO Center= -2.3D-15, 1.4D-17, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.073332 1 O s 6 -1.435587 1 O s
- 13 0.867664 1 O pz 21 -0.719861 2 H s
- 24 -0.719861 3 H s 22 -0.364989 2 H s
- 25 -0.364989 3 H s 14 -0.252901 1 O dxx
- 19 -0.215026 1 O dzz 17 -0.179878 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.004395D+00 Symmetry=b1
- MO Center= -2.2D-16, -4.3D-32, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.639102 2 H s 24 -1.639102 3 H s
- 20 -0.910294 2 H s 23 0.910294 3 H s
- 22 -0.793884 2 H s 25 0.793884 3 H s
- 16 -0.711930 1 O dxz 11 -0.416506 1 O px
- 3 0.155995 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.047148D+00 Symmetry=a1
- MO Center= -7.8D-16, 8.7D-23, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.674277 2 H s 24 1.674277 3 H s
- 20 -0.979012 2 H s 23 -0.979012 3 H s
- 10 -0.597950 1 O s 22 -0.521277 2 H s
- 25 -0.521277 3 H s 13 -0.466032 1 O pz
- 14 -0.339017 1 O dxx 17 0.201063 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00344348
-
- moments of inertia (a.u.)
- ------------------
- 2.236885719831 0.000000000000 0.000000000000
- 0.000000000000 6.555747211954 0.000000000000
- 0.000000000000 0.000000000000 4.318861492123
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.878403 -0.070350 -0.070350 1.019102
-
- 2 2 0 0 -3.157469 -3.721399 -3.721399 4.285329
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.476746 -2.738373 -2.738373 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.409719 -3.256475 -3.256475 2.103231
-
-
- Parallel integral file used 1 records with 0 large values
-
- Line search:
- step= 1.00 grad=-4.2D-04 hess= 3.3D-04 energy= -76.436179 mode=downhill
- new step= 0.63 predicted energy= -76.436223
-
- --------
- Step 2
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06484821
- 2 H 1.0000 0.76867812 0.00000000 0.52739885
- 3 H 1.0000 -0.76867812 0.00000000 0.52739885
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0695593670
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0129158389
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 1.2
- Time prior to 1st pass: 1.2
-
- Kinetic energy = 76.258198126760
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4362106235 -8.55D+01 2.59D-04 1.15D-04 1.2
-
- Kinetic energy = 76.287179053749
-
- d= 0,ls=0.0,diis 2 -76.4362145678 -3.94D-06 1.91D-04 8.97D-05 1.3
-
- Kinetic energy = 76.260366413439
-
- d= 0,ls=0.0,diis 3 -76.4362202618 -5.69D-06 6.62D-05 1.91D-05 1.3
-
- Kinetic energy = 76.269064671577
-
- d= 0,ls=0.0,diis 4 -76.4362217488 -1.49D-06 5.89D-06 1.07D-07 1.3
-
- Kinetic energy = 76.268735968138
-
- d= 0,ls=0.0,diis 5 -76.4362217568 -8.00D-09 5.74D-07 9.30D-10 1.4
-
-
- Total DFT energy = -76.436221756789
- One electron energy = -122.926349028256
- Coulomb energy = 46.773570262931
- Exchange energy = -9.025010380673
- Correlation energy = -0.327991977832
- Nuclear repulsion energy = 9.069559367041
-
- Numeric. integr. density = 10.000000924994
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886435D+01 Symmetry=a1
- MO Center= -7.9D-18, -3.0D-21, -6.5D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552153 1 O s 2 0.467299 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.363150D-01 Symmetry=a1
- MO Center= 1.7D-17, 1.3D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538148 1 O s 10 0.423411 1 O s
- 2 -0.185441 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.772398D-01 Symmetry=b1
- MO Center= 1.4D-17, -7.3D-17, 1.7D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.359002 1 O px 3 0.234591 1 O px
- 11 0.229205 1 O px 21 0.182677 2 H s
- 24 -0.182677 3 H s 20 0.158356 2 H s
- 23 -0.158356 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.220245D-01 Symmetry=a1
- MO Center= 4.3D-17, 2.5D-17, -1.6D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.368837 1 O pz 9 0.363074 1 O pz
- 10 -0.337584 1 O s 5 0.259265 1 O pz
- 6 -0.236519 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.426083D-01 Symmetry=b2
- MO Center= 2.7D-18, -5.1D-23, -5.4D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498332 1 O py 8 0.422593 1 O py
- 4 0.303939 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.468674D-02 Symmetry=a1
- MO Center= -1.7D-16, 4.9D-24, 6.7D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.891086 1 O s 22 -0.727683 2 H s
- 25 -0.727683 3 H s 13 0.291155 1 O pz
- 6 0.198443 1 O s 9 0.181388 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.095263D-02 Symmetry=b1
- MO Center= -2.2D-16, -7.7D-34, 6.3D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.306433 2 H s 25 -1.306433 3 H s
- 11 -0.578249 1 O px 7 -0.239838 1 O px
- 3 -0.176692 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.485904D-01 Symmetry=b1
- MO Center= 0.0D+00, 2.8D-32, 1.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.321195 2 H s 24 -1.321195 3 H s
- 22 -1.059613 2 H s 25 1.059613 3 H s
- 11 -0.837026 1 O px 7 -0.195688 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.853738D-01 Symmetry=a1
- MO Center= -5.7D-16, 1.7D-17, 5.9D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.545379 2 H s 24 1.545379 3 H s
- 10 -0.873686 1 O s 13 -0.776159 1 O pz
- 22 -0.733872 2 H s 25 -0.733872 3 H s
- 9 -0.211266 1 O pz 6 -0.157397 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.370398D-01 Symmetry=b2
- MO Center= -1.5D-17, -1.2D-21, -6.4D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120934 1 O py 8 -0.805373 1 O py
- 4 -0.273386 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.529857D-01 Symmetry=a1
- MO Center= -2.9D-16, 7.1D-18, -4.0D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.404577 1 O pz 9 -0.780897 1 O pz
- 21 -0.402396 2 H s 24 -0.402396 3 H s
- 10 0.266757 1 O s 5 -0.247396 1 O pz
- 6 0.213070 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.657953D-01 Symmetry=b1
- MO Center= 4.6D-16, -1.2D-32, -9.6D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.768876 1 O px 7 -0.837297 1 O px
- 22 -0.754743 2 H s 25 0.754743 3 H s
- 21 -0.291632 2 H s 24 0.291632 3 H s
- 3 -0.256066 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.032492D+00 Symmetry=a1
- MO Center= 4.2D-16, -7.1D-19, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.091949 1 O s 6 -1.436869 1 O s
- 13 0.878415 1 O pz 21 -0.727570 2 H s
- 24 -0.727570 3 H s 22 -0.366403 2 H s
- 25 -0.366403 3 H s 14 -0.253257 1 O dxx
- 19 -0.215738 1 O dzz 17 -0.179651 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.000213D+00 Symmetry=b1
- MO Center= 3.9D-14, 3.7D-17, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.641899 2 H s 24 -1.641899 3 H s
- 20 -0.908054 2 H s 23 0.908054 3 H s
- 22 -0.793582 2 H s 25 0.793582 3 H s
- 16 -0.711252 1 O dxz 11 -0.422459 1 O px
- 3 0.156540 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.048505D+00 Symmetry=a1
- MO Center= -3.8D-14, 9.1D-24, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.679084 2 H s 24 1.679084 3 H s
- 20 -0.978056 2 H s 23 -0.978056 3 H s
- 10 -0.616955 1 O s 22 -0.518694 2 H s
- 25 -0.518694 3 H s 13 -0.476132 1 O pz
- 14 -0.336839 1 O dxx 17 0.203495 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00270809
-
- moments of inertia (a.u.)
- ------------------
- 2.242194125664 0.000000000000 0.000000000000
- 0.000000000000 6.495257333379 0.000000000000
- 0.000000000000 0.000000000000 4.253063207715
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.881756 -0.065580 -0.065580 1.012916
-
- 2 2 0 0 -3.178109 -3.699075 -3.699075 4.220041
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.470115 -2.735057 -2.735057 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.398870 -3.252794 -3.252794 2.106719
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.122545 0.000000 0.000000 -0.000759
- 2 H 1.452591 0.000000 0.996639 0.000052 0.000000 0.000380
- 3 H -1.452591 0.000000 0.996639 -0.000052 0.000000 0.000380
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 2 -76.43622176 -1.3D-04 0.00027 0.00027 0.00914 0.01934 1.5
- ok ok
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.97037 0.00027
- 2 Stretch 1 3 0.97037 0.00027
- 3 Bend 2 1 3 104.77331 -0.00026
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 1.5
- Time prior to 1st pass: 1.5
-
- Kinetic energy = 76.269244971828
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4362222033 -8.55D+01 9.53D-05 3.37D-06 1.5
-
- Kinetic energy = 76.272078076846
-
- d= 0,ls=0.0,diis 2 -76.4362225940 -3.91D-07 3.28D-05 1.59D-06 1.6
-
- Kinetic energy = 76.267794817205
-
- d= 0,ls=0.0,diis 3 -76.4362226556 -6.17D-08 1.30D-05 9.63D-07 1.6
-
- Kinetic energy = 76.269675766810
-
- d= 0,ls=0.0,diis 4 -76.4362227303 -7.47D-08 8.13D-07 1.68D-09 1.6
-
-
- Total DFT energy = -76.436222730346
- One electron energy = -122.932825886999
- Coulomb energy = 46.777143343671
- Exchange energy = -9.025350028114
- Correlation energy = -0.328011571936
- Nuclear repulsion energy = 9.072821413032
-
- Numeric. integr. density = 10.000000948150
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1
- MO Center= 2.0D-17, -2.1D-19, -6.4D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552153 1 O s 2 0.467298 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.363247D-01 Symmetry=a1
- MO Center= -3.1D-17, 3.5D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538187 1 O s 10 0.423352 1 O s
- 2 -0.185453 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.776531D-01 Symmetry=b1
- MO Center= 0.0D+00, -3.1D-35, 1.7D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.358998 1 O px 3 0.234569 1 O px
- 11 0.229000 1 O px 21 0.182584 2 H s
- 24 -0.182584 3 H s 20 0.158442 2 H s
- 23 -0.158442 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.216870D-01 Symmetry=a1
- MO Center= -9.5D-18, -1.5D-33, -1.6D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.369361 1 O pz 9 0.363237 1 O pz
- 10 -0.337122 1 O s 5 0.259403 1 O pz
- 6 -0.236218 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.425772D-01 Symmetry=b2
- MO Center= 6.8D-17, 1.5D-21, -5.4D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498362 1 O py 8 0.422580 1 O py
- 4 0.303920 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.481390D-02 Symmetry=a1
- MO Center= 6.1D-16, 1.9D-17, 6.7D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.891905 1 O s 22 -0.727985 2 H s
- 25 -0.727985 3 H s 13 0.290735 1 O pz
- 6 0.198594 1 O s 9 0.181075 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.106942D-02 Symmetry=b1
- MO Center= -7.8D-16, -9.2D-33, 6.3D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.306741 2 H s 25 -1.306741 3 H s
- 11 -0.578097 1 O px 7 -0.239640 1 O px
- 3 -0.176528 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.490911D-01 Symmetry=b1
- MO Center= 5.4D-15, -2.9D-17, 1.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.323078 2 H s 24 -1.323078 3 H s
- 22 -1.057732 2 H s 25 1.057732 3 H s
- 11 -0.840216 1 O px 7 -0.196033 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.851863D-01 Symmetry=a1
- MO Center= -6.3D-15, -8.5D-22, 5.9D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.545091 2 H s 24 1.545091 3 H s
- 10 -0.875283 1 O s 13 -0.775549 1 O pz
- 22 -0.733239 2 H s 25 -0.733239 3 H s
- 9 -0.210498 1 O pz 6 -0.157284 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.370693D-01 Symmetry=b2
- MO Center= 3.1D-19, 6.5D-22, -6.3D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120923 1 O py 8 -0.805396 1 O py
- 4 -0.273386 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.528595D-01 Symmetry=a1
- MO Center= -2.0D-17, -1.9D-17, -3.9D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.403458 1 O pz 9 -0.781214 1 O pz
- 21 -0.400737 2 H s 24 -0.400737 3 H s
- 10 0.268184 1 O s 5 -0.247600 1 O pz
- 6 0.211486 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.658656D-01 Symmetry=b1
- MO Center= 5.6D-16, -1.4D-18, -9.5D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.770499 1 O px 7 -0.837371 1 O px
- 22 -0.754789 2 H s 25 0.754789 3 H s
- 21 -0.292511 2 H s 24 0.292511 3 H s
- 3 -0.256025 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.032415D+00 Symmetry=a1
- MO Center= 5.8D-16, -1.2D-17, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.090960 1 O s 6 -1.437073 1 O s
- 13 0.874308 1 O pz 21 -0.724870 2 H s
- 24 -0.724870 3 H s 22 -0.367535 2 H s
- 25 -0.367535 3 H s 14 -0.253314 1 O dxx
- 19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1
- MO Center= -1.9D-14, 1.1D-17, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.642070 2 H s 24 -1.642070 3 H s
- 20 -0.907926 2 H s 23 0.907926 3 H s
- 22 -0.792821 2 H s 25 0.792821 3 H s
- 16 -0.711183 1 O dxz 11 -0.423992 1 O px
- 3 0.156905 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1
- MO Center= 1.8D-14, 2.4D-22, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.679273 2 H s 24 1.679273 3 H s
- 20 -0.977675 2 H s 23 -0.977675 3 H s
- 10 -0.618732 1 O s 22 -0.518399 2 H s
- 25 -0.518399 3 H s 13 -0.475912 1 O pz
- 14 -0.337735 1 O dxx 17 0.203346 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00415300
-
- moments of inertia (a.u.)
- ------------------
- 2.231770022548 0.000000000000 0.000000000000
- 0.000000000000 6.491112067909 0.000000000000
- 0.000000000000 0.000000000000 4.259342045361
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.880768 -0.072151 -0.072151 1.025071
-
- 2 2 0 0 -3.172559 -3.699415 -3.699415 4.226271
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.469619 -2.734809 -2.734809 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.400194 -3.250036 -3.250036 2.099879
-
-
- Parallel integral file used 1 records with 0 large values
-
- Line search:
- step= 1.00 grad=-1.9D-06 hess= 8.9D-07 energy= -76.436223 mode=accept
- new step= 1.00 predicted energy= -76.436223
-
- --------
- Step 3
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06392934
- 2 H 1.0000 0.76924532 0.00000000 0.52693942
- 3 H 1.0000 -0.76924532 0.00000000 0.52693942
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0728214130
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0250706909
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
-
- The DFT is already converged
-
- Total DFT energy = -76.436222730346
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.120809 0.000000 0.000000 -0.000037
- 2 H 1.453663 0.000000 0.995771 0.000006 0.000000 0.000018
- 3 H -1.453663 0.000000 0.995771 -0.000006 0.000000 0.000018
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 3 -76.43622273 -9.7D-07 0.00002 0.00001 0.00087 0.00174 1.8
- ok ok ok ok
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96998 0.00002
- 2 Stretch 1 3 0.96998 0.00002
- 3 Bend 2 1 3 104.94320 -0.00001
-
-
- ----------------------
- Optimization converged
- ----------------------
-
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 3 -76.43622273 -9.7D-07 0.00002 0.00001 0.00087 0.00174 1.8
- ok ok ok ok
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96998 0.00002
- 2 Stretch 1 3 0.96998 0.00002
- 3 Bend 2 1 3 104.94320 -0.00001
-
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06392934
- 2 H 1.0000 0.76924532 0.00000000 0.52693942
- 3 H 1.0000 -0.76924532 0.00000000 0.52693942
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0728214130
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0250706909
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- Final and change from initial internal coordinates
- --------------------------------------------------
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Change
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96998 -0.03002
- 2 Stretch 1 3 0.96998 -0.03002
- 3 Bend 2 1 3 104.94320 14.94320
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.83300 | 0.96998
- 3 H | 1 O | 1.83300 | 0.96998
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 104.94
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
-
- Task times cpu: 1.7s wall: 1.8s
- Summary of allocated global arrays
------------------------------------
- No active global arrays
-
-
-
- GA Statistics for process 0
- ------------------------------
-
- create destroy get put acc scatter gather read&inc
-calls: 1042 1042 5.00e+04 7390 1.00e+04 0 0 2706
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total: 1.72e+07 4.94e+06 8.13e+06 0.00e+00 0.00e+00 2.16e+04
-bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 195000 bytes
-MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
-MA usage statistics:
-
- allocation statistics:
- heap stack
- ---- -----
- current number of blocks 0 0
- maximum number of blocks 25 55
- current total bytes 0 0
- maximum total bytes 2636216 22510904
- maximum total K-bytes 2637 22511
- maximum total M-bytes 3 23
-
-
- NWChem Input Module
- -------------------
-
-
-
-
-
- CITATION
- --------
- Please cite the following reference when publishing
- results obtained with NWChem:
-
- M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
- T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
- E. Apra, T.L. Windus, W.A. de Jong
- "NWChem: a comprehensive and scalable open-source
- solution for large scale molecular simulations"
- Comput. Phys. Commun. 181, 1477 (2010)
- doi:10.1016/j.cpc.2010.04.018
-
- AUTHORS
- -------
- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
- T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
- J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
- S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
- V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
- A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
- J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
- J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
- V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
- L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
- L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
- K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
- J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
- M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
- J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
- R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
- K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
- A. T. Wong, Z. Zhang.
-
- Total times cpu: 1.7s wall: 1.8s
diff --git a/tests/data/parsers/nwchem/h2o_draxl.output b/tests/data/parsers/nwchem/h2o_draxl.output
deleted file mode 100644
index 41b3bb5524880b85920dcf285ebfb6d8ff221b85..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/h2o_draxl.output
+++ /dev/null
@@ -1,978 +0,0 @@
- argument 1 = 84.nw
-
-
-
-
- Northwest Computational Chemistry Package (NWChem) 6.1.1
- --------------------------------------------------------
-
-
- Environmental Molecular Sciences Laboratory
- Pacific Northwest National Laboratory
- Richland, WA 99352
-
- Copyright (c) 1994-2012
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
-
- NWChem is an open-source computational chemistry package
- distributed under the terms of the
- Educational Community License (ECL) 2.0
- A copy of the license is included with this distribution
- in the LICENSE.TXT file
-
- ACKNOWLEDGMENT
- --------------
-
- This software and its documentation were developed at the
- EMSL at Pacific Northwest National Laboratory, a multiprogram
- national laboratory, operated for the U.S. Department of Energy
- by Battelle under Contract Number DE-AC05-76RL01830. Support
- for this work was provided by the Department of Energy Office
- of Biological and Environmental Research, Office of Basic
- Energy Sciences, and the Office of Advanced Scientific Computing.
-
-
- Job information
- ---------------
-
- hostname = node073
- program = /scratch/gulans/nwchem/nwchem-6.1.1/bin/LINUX64/nwchem
- date = Mon Dec 19 13:55:08 2016
-
- compiled = Mon_Jun_17_17:31:16_2013
- source = /scratch/gulans/nwchem/nwchem-6.1.1
- nwchem branch = 6.1.1
- input = 84.nw
- prefix = 84.
- data base = ./84.db
- status = restart
- nproc = 16
- time left = -1s
-
-
-
- Memory information
- ------------------
-
- heap = 13107201 doubles = 100.0 Mbytes
- stack = 13107201 doubles = 100.0 Mbytes
- global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
- total = 52428802 doubles = 400.0 Mbytes
- verify = yes
- hardfail = no
-
-
- Directory information
- ---------------------
-
- 0 permanent = .
- 0 scratch = .
-
-
- Previous task information
- -------------------------
-
- Theory = dft
- Operation = energy
- Status = ok
- Qmmm = F
- Ignore = F
-
-
- Geometries in the database
- --------------------------
-
- Name Natoms Last Modified
- -------------------------------- ------ ------------------------
- 1 geometry 3 Mon Dec 19 13:33:50 2016
-
- The geometry named "geometry" is the default for restart
-
-
-
- Basis sets in the database
- --------------------------
-
- Name Natoms Last Modified
- -------------------------------- ------ ------------------------
- 1 ao basis 0 Mon Dec 19 13:33:50 2016
- 2 ecp basis 4 Mon Dec 19 13:33:50 2016
-
- The basis set named "ao basis" is the default AO basis for restart
-
-
-
-
- NWChem Input Module
- -------------------
-
-
- 84
- --
-
- Scaling coordinates for geometry "geometry" by 1.889725989
- (inverse scale = 0.529177249)
-
- C2V symmetry detected
-
-
- Geometry "geometry" -> ""
- -------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.11722000
- 2 H 1.0000 0.75710000 0.00000000 0.46888000
- 3 H 1.0000 -0.75710000 0.00000000 0.46888000
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.1925717475
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- XYZ format geometry
- -------------------
- 3
- geometry
- O 0.00000000 0.00000000 -0.11722000
- H 0.75710000 0.00000000 0.46888000
- H -0.75710000 0.00000000 0.46888000
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.80932 | 0.95745
- 3 H | 1 O | 1.80932 | 0.95745
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 104.51
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
-
-
- Summary of "ao basis" -> "" (spherical)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- * Def2-QZVPP on all atoms
-
-
- ECP "ecp basis" -> "" (cartesian)
- -----
- I (Iodine) Replaces 28 electrons
- -----------------------------------
- R-exponent Exponent Coefficients
- ------------ ---------------------------------------------------------
- 1 U L 2.00 19.458609 -21.842040
- 1 U L 2.00 19.349260 -28.468191
- 1 U L 2.00 4.823767 -0.243713
- 1 U L 2.00 4.884315 -0.320804
-
- 2 U-s 2.00 40.015835 49.994293
- 2 U-s 2.00 17.429747 281.025317
- 2 U-s 2.00 9.005484 61.573326
- 2 U-s 2.00 19.458609 21.842040
- 2 U-s 2.00 19.349260 28.468191
- 2 U-s 2.00 4.823767 0.243713
- 2 U-s 2.00 4.884315 0.320804
-
- 3 U-p 2.00 15.355466 67.442841
- 3 U-p 2.00 14.971833 134.881137
- 3 U-p 2.00 8.960164 14.675051
- 3 U-p 2.00 8.259096 29.375666
- 3 U-p 2.00 19.458609 21.842040
- 3 U-p 2.00 19.349260 28.468191
- 3 U-p 2.00 4.823767 0.243713
- 3 U-p 2.00 4.884315 0.320804
-
- 4 U-d 2.00 15.068908 35.439529
- 4 U-d 2.00 14.555322 53.176057
- 4 U-d 2.00 6.718647 9.067195
- 4 U-d 2.00 6.456393 13.206937
- 4 U-d 2.00 1.191779 0.089335
- 4 U-d 2.00 1.291157 0.052380
- 4 U-d 2.00 19.458609 21.842040
- 4 U-d 2.00 19.349260 28.468191
- 4 U-d 2.00 4.823767 0.243713
- 4 U-d 2.00 4.884315 0.320804
-
- Ag (Silver) Replaces 28 electrons
- ------------------------------------
- R-exponent Exponent Coefficients
- ------------ ---------------------------------------------------------
- 1 U L 2.00 14.220000 -33.689920
- 1 U L 2.00 7.110000 -5.531120
-
- 2 U-s 2.00 13.130000 255.139365
- 2 U-s 2.00 6.510000 36.866122
- 2 U-s 2.00 14.220000 33.689920
- 2 U-s 2.00 7.110000 5.531120
-
- 3 U-p 2.00 11.740000 182.181869
- 3 U-p 2.00 6.200000 30.357751
- 3 U-p 2.00 14.220000 33.689920
- 3 U-p 2.00 7.110000 5.531120
-
- 4 U-d 2.00 10.210000 73.719261
- 4 U-d 2.00 4.380000 12.502117
- 4 U-d 2.00 14.220000 33.689920
- 4 U-d 2.00 7.110000 5.531120
-
- Xe (Xenon) Replaces 28 electrons
- -----------------------------------
- R-exponent Exponent Coefficients
- ------------ ---------------------------------------------------------
- 1 U L 2.00 20.881557 -23.089295
- 1 U L 2.00 20.783443 -30.074475
- 1 U L 2.00 5.253389 -0.288227
- 1 U L 2.00 5.361188 -0.386924
-
- 2 U-s 2.00 40.005184 49.997962
- 2 U-s 2.00 17.812214 281.013303
- 2 U-s 2.00 9.304150 61.538255
- 2 U-s 2.00 20.881557 23.089295
- 2 U-s 2.00 20.783443 30.074475
- 2 U-s 2.00 5.253389 0.288227
- 2 U-s 2.00 5.361188 0.386924
-
- 3 U-p 2.00 15.701772 67.439142
- 3 U-p 2.00 15.258608 134.874711
- 3 U-p 2.00 9.292184 14.663300
- 3 U-p 2.00 8.559003 29.354730
- 3 U-p 2.00 20.881557 23.089295
- 3 U-p 2.00 20.783443 30.074475
- 3 U-p 2.00 5.253389 0.288227
- 3 U-p 2.00 5.361188 0.386924
-
- 4 U-d 2.00 15.185600 35.436908
- 4 U-d 2.00 14.284500 53.195772
- 4 U-d 2.00 7.121889 9.046232
- 4 U-d 2.00 6.991963 13.223681
- 4 U-d 2.00 0.623946 0.084853
- 4 U-d 2.00 0.647284 0.044155
- 4 U-d 2.00 20.881557 23.089295
- 4 U-d 2.00 20.783443 30.074475
- 4 U-d 2.00 5.253389 0.288227
- 4 U-d 2.00 5.361188 0.386924
-
- Rb (Rubidium) Replaces 28 electrons
- --------------------------------------
- R-exponent Exponent Coefficients
- ------------ ---------------------------------------------------------
- 1 U L 2.00 3.843114 -12.316900
-
- 2 U-s 2.00 5.036551 89.500198
- 2 U-s 2.00 1.970849 0.493761
- 2 U-s 2.00 3.843114 12.316900
-
- 3 U-p 2.00 4.258341 58.568974
- 3 U-p 2.00 1.470709 0.431791
- 3 U-p 2.00 3.843114 12.316900
-
- 4 U-d 2.00 3.023127 26.224898
- 4 U-d 2.00 0.650383 0.962839
- 4 U-d 2.00 3.843114 12.316900
-
-
- NWChem DFT Module
- -----------------
-
-
- 84
-
-
- Basis "ao basis" -> "ao basis" (spherical)
- -----
- O (Oxygen)
- ----------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 1.16506469E+05 0.000040
- 1 S 1.75043497E+04 0.000313
- 1 S 3.99345132E+03 0.001634
- 1 S 1.13300632E+03 0.006828
- 1 S 3.69995696E+02 0.024124
- 1 S 1.33620743E+02 0.072730
- 1 S 5.20356436E+01 0.179344
- 1 S 2.14619393E+01 0.330596
-
- 2 S 8.98350513E+01 0.096469
- 2 S 2.64280108E+01 0.941175
-
- 3 S 9.28228246E+00 1.000000
-
- 4 S 4.09477285E+00 1.000000
-
- 5 S 1.32553491E+00 1.000000
-
- 6 S 5.18772308E-01 1.000000
-
- 7 S 1.97726765E-01 1.000000
-
- 8 P 1.91152558E+02 0.002512
- 8 P 4.52333567E+01 0.020039
- 8 P 1.43534659E+01 0.093609
- 8 P 5.24223718E+00 0.306181
- 8 P 2.07924186E+00 0.678105
-
- 9 P 8.42823714E-01 1.000000
-
- 10 P 3.36176949E-01 1.000000
-
- 11 P 1.28639980E-01 1.000000
-
- 12 D 3.77500000E+00 1.000000
-
- 13 D 1.30000000E+00 1.000000
-
- 14 D 4.44000000E-01 1.000000
-
- 15 F 2.66600000E+00 1.000000
-
- 16 F 8.59000000E-01 1.000000
-
- 17 G 1.84600000E+00 1.000000
-
- H (Hydrogen)
- ------------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 1.90691690E+02 0.000708
- 1 S 2.86055320E+01 0.005468
- 1 S 6.50959430E+00 0.027967
- 1 S 1.84124550E+00 0.107645
-
- 2 S 5.98537250E-01 1.000000
-
- 3 S 2.13976240E-01 1.000000
-
- 4 S 8.03162860E-02 1.000000
-
- 5 P 2.29200000E+00 1.000000
-
- 6 P 8.38000000E-01 1.000000
-
- 7 P 2.92000000E-01 1.000000
-
- 8 D 2.06200000E+00 1.000000
-
- 9 D 6.62000000E-01 1.000000
-
- 10 F 1.39700000E+00 1.000000
-
-
-
- Summary of "ao basis" -> "ao basis" (spherical)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- O Def2-QZVPP 17 57 7s4p3d2f1g
- H Def2-QZVPP 10 30 4s3p2d1f
-
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: spin polarized.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 30
- This is a Direct SCF calculation.
- AO basis - number of functions: 117
- number of shells: 37
- Convergence on energy requested: 1.00D-07
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- PBE0 Method XC Functional
- Hartree-Fock (Exact) Exchange 0.250
- PerdewBurkeErnzerhof Exchange Functional 0.750
- Perdew 1991 LDA Correlation Functional 1.000 local
- PerdewBurkeErnz. Correlation Functional 1.000 non-local
-
- Grid Information
- ----------------
- Grid used for XC integration: xfine
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 100 7.0 1454
- H 0.35 100 8.0 1202
- Grid pruning is: on
- Number of quadrature shells: 200
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 30 iters 30 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 16
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-84
-
-
- Symmetry analysis of molecular orbitals - initial alpha
- -------------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 a1 9 b2 10 b1
- 11 a1 12 b1 13 a1 14 a2 15 b2
-
-
- Symmetry analysis of molecular orbitals - initial beta
- ------------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 a1 9 b2 10 b1
- 11 a1 12 b1 13 a1 14 a2 15 b2
-
- Time after variat. SCF: 0.1
- Time prior to 1st pass: 0.1
-
- Grid_pts file = ./84.gridpts.00
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 8 Max. recs in file = 6245324
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 13.00 13004106
- Stack Space remaining (MW): 13.11 13106151
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.3863758025 -8.56D+01 4.20D-09 5.83D-13 2.1
- 4.20D-09 5.83D-13
- d= 0,ls=0.0,diis 2 -76.3863758025 -1.78D-12 2.26D-09 9.04D-13 2.6
- 2.26D-09 9.04D-13
-
-
- Total DFT energy = -76.386375802514
- One electron energy = -123.069854954384
- Coulomb energy = 46.743522370366
- Exchange-Corr. energy = -9.252614965971
- Nuclear repulsion energy = 9.192571747476
-
- Numeric. integr. density = 10.000000016609
-
- Total iterative time = 2.4s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Alpha Molecular Orbital Analysis
- ------------------------------------------
-
- Vector 1 Occ=1.000000D+00 E=-1.920846D+01 Symmetry=a1
- MO Center= -2.9D-17, -1.6D-19, -1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.563412 1 O s 3 0.360419 1 O s
- 4 0.170514 1 O s
-
- Vector 2 Occ=1.000000D+00 E=-1.043329D+00 Symmetry=a1
- MO Center= 0.0D+00, 3.5D-31, 7.9D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.464202 1 O s 5 0.285799 1 O s
- 7 0.180591 1 O s
-
- Vector 3 Occ=1.000000D+00 E=-5.494380D-01 Symmetry=b1
- MO Center= 2.8D-15, -1.0D-17, 9.4D-02, r^2= 7.6D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 8 0.287664 1 O px 11 0.256528 1 O px
- 14 0.189072 1 O px 59 0.167314 2 H s
- 89 -0.167314 3 H s
-
- Vector 4 Occ=1.000000D+00 E=-4.085798D-01 Symmetry=a1
- MO Center= 1.7D-16, 2.0D-15, -1.8D-01, r^2= 7.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.309946 1 O pz 13 0.282351 1 O pz
- 7 -0.261423 1 O s 6 -0.238832 1 O s
- 16 0.213677 1 O pz
-
- Vector 5 Occ=1.000000D+00 E=-3.319449D-01 Symmetry=b2
- MO Center= -7.3D-16, -2.4D-15, -7.6D-02, r^2= 6.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 9 0.351858 1 O py 12 0.330955 1 O py
- 15 0.294047 1 O py 18 0.199670 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.869060D-02 Symmetry=a1
- MO Center= -2.2D-15, 4.3D-16, 6.6D-01, r^2= 4.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.934551 1 O s 61 -0.802507 2 H s
- 91 -0.802507 3 H s 16 0.171650 1 O pz
- 5 0.151021 1 O s
-
- Vector 7 Occ=0.000000D+00 E= 8.104942D-02 Symmetry=b1
- MO Center= -2.7D-15, -1.6D-16, 7.8D-01, r^2= 5.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 61 -2.020063 2 H s 91 2.020063 3 H s
- 17 0.701599 1 O px 60 0.221605 2 H s
- 90 -0.221605 3 H s 14 -0.194889 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 2.468424D-01 Symmetry=a1
- MO Center= -2.2D-13, -1.7D-16, -6.2D-01, r^2= 3.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 4.525855 1 O s 60 -2.921246 2 H s
- 90 -2.921246 3 H s 19 2.233710 1 O pz
- 68 0.667849 2 H px 98 -0.667849 3 H px
- 6 0.652411 1 O s 70 0.522207 2 H pz
- 100 0.522207 3 H pz 16 0.373998 1 O pz
-
- Vector 9 Occ=0.000000D+00 E= 2.715718D-01 Symmetry=b2
- MO Center= 1.2D-18, 2.2D-16, -1.2D-01, r^2= 3.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 18 1.410949 1 O py 15 -0.898034 1 O py
- 9 -0.216553 1 O py
-
- Vector 10 Occ=0.000000D+00 E= 2.718143D-01 Symmetry=b1
- MO Center= 2.7D-13, -2.0D-17, -3.1D-01, r^2= 3.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 60 2.794652 2 H s 90 -2.794652 3 H s
- 17 -1.826724 1 O px 14 -0.998956 1 O px
- 68 -0.456356 2 H px 98 -0.456356 3 H px
- 33 0.338630 1 O d 1 61 -0.336247 2 H s
- 91 0.336247 3 H s 59 0.305299 2 H s
-
- Vector 11 Occ=0.000000D+00 E= 3.120217D-01 Symmetry=a1
- MO Center= -1.3D-13, -1.0D-16, 4.0D-01, r^2= 3.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 60 2.367619 2 H s 90 2.367619 3 H s
- 7 -1.986860 1 O s 16 -0.996711 1 O pz
- 61 -0.916994 2 H s 91 -0.916994 3 H s
- 6 -0.866439 1 O s 59 0.270458 2 H s
- 89 0.270458 3 H s 13 -0.228883 1 O pz
-
- Vector 12 Occ=0.000000D+00 E= 3.968237D-01 Symmetry=b1
- MO Center= 1.4D-14, 1.1D-29, 2.8D-01, r^2= 4.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 2.654804 1 O px 61 -2.475412 2 H s
- 91 2.475412 3 H s 14 -0.675885 1 O px
- 60 -0.392945 2 H s 90 0.392945 3 H s
- 68 0.364856 2 H px 98 0.364856 3 H px
- 70 0.311981 2 H pz 100 -0.311981 3 H pz
-
- Vector 13 Occ=0.000000D+00 E= 4.586538D-01 Symmetry=a1
- MO Center= -2.6D-15, -2.5D-17, 3.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 60 1.188047 2 H s 90 1.188047 3 H s
- 7 -1.063367 1 O s 16 -1.037517 1 O pz
- 19 -0.973928 1 O pz 70 0.816293 2 H pz
- 100 0.816293 3 H pz 68 -0.767041 2 H px
- 98 0.767041 3 H px 32 -0.501738 1 O d 0
-
- Vector 14 Occ=0.000000D+00 E= 5.173174D-01 Symmetry=a2
- MO Center= 8.0D-16, 2.5D-16, 4.7D-01, r^2= 2.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 69 1.058578 2 H py 99 -1.058578 3 H py
- 30 -0.210616 1 O d -2
-
- Vector 15 Occ=0.000000D+00 E= 5.760467D-01 Symmetry=b2
- MO Center= -2.5D-16, 3.8D-16, 2.8D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 69 1.257786 2 H py 99 1.257786 3 H py
- 18 -0.900265 1 O py 15 -0.804513 1 O py
- 31 -0.185678 1 O d -1
-
-
- DFT Final Beta Molecular Orbital Analysis
- -----------------------------------------
-
- Vector 1 Occ=1.000000D+00 E=-1.920846D+01 Symmetry=a1
- MO Center= -6.8D-18, -1.6D-19, -1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.563412 1 O s 3 0.360419 1 O s
- 4 0.170514 1 O s
-
- Vector 2 Occ=1.000000D+00 E=-1.043329D+00 Symmetry=a1
- MO Center= -6.9D-18, 4.1D-31, 7.9D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.464202 1 O s 5 0.285799 1 O s
- 7 0.180591 1 O s
-
- Vector 3 Occ=1.000000D+00 E=-5.494380D-01 Symmetry=b1
- MO Center= -2.8D-17, 7.8D-31, 9.4D-02, r^2= 7.6D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 8 0.287664 1 O px 11 0.256528 1 O px
- 14 0.189072 1 O px 59 0.167314 2 H s
- 89 -0.167314 3 H s
-
- Vector 4 Occ=1.000000D+00 E=-4.085798D-01 Symmetry=a1
- MO Center= 3.7D-16, -9.3D-15, -1.8D-01, r^2= 7.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.309946 1 O pz 13 0.282351 1 O pz
- 7 -0.261423 1 O s 6 -0.238832 1 O s
- 16 0.213677 1 O pz
-
- Vector 5 Occ=1.000000D+00 E=-3.319449D-01 Symmetry=b2
- MO Center= -8.4D-16, 1.2D-14, -7.6D-02, r^2= 6.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 9 0.351858 1 O py 12 0.330955 1 O py
- 15 0.294047 1 O py 18 0.199670 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.869060D-02 Symmetry=a1
- MO Center= 2.3D-14, 7.1D-16, 6.6D-01, r^2= 4.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.934551 1 O s 61 -0.802507 2 H s
- 91 -0.802507 3 H s 16 0.171650 1 O pz
- 5 0.151021 1 O s
-
- Vector 7 Occ=0.000000D+00 E= 8.104942D-02 Symmetry=b1
- MO Center= -2.8D-14, 5.3D-30, 7.8D-01, r^2= 5.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 61 -2.020063 2 H s 91 2.020063 3 H s
- 17 0.701599 1 O px 60 0.221605 2 H s
- 90 -0.221605 3 H s 14 -0.194889 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 2.468424D-01 Symmetry=a1
- MO Center= -1.5D-13, 2.7D-16, -6.2D-01, r^2= 3.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 4.525855 1 O s 60 -2.921246 2 H s
- 90 -2.921246 3 H s 19 2.233710 1 O pz
- 68 0.667849 2 H px 98 -0.667849 3 H px
- 6 0.652411 1 O s 70 0.522207 2 H pz
- 100 0.522207 3 H pz 16 0.373998 1 O pz
-
- Vector 9 Occ=0.000000D+00 E= 2.715718D-01 Symmetry=b2
- MO Center= 2.4D-15, -1.5D-14, -1.2D-01, r^2= 3.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 18 1.410949 1 O py 15 -0.898034 1 O py
- 9 -0.216553 1 O py
-
- Vector 10 Occ=0.000000D+00 E= 2.718143D-01 Symmetry=b1
- MO Center= 1.5D-13, 2.4D-26, -3.1D-01, r^2= 3.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 60 -2.794652 2 H s 90 2.794652 3 H s
- 17 1.826724 1 O px 14 0.998956 1 O px
- 68 0.456356 2 H px 98 0.456356 3 H px
- 33 -0.338630 1 O d 1 61 0.336247 2 H s
- 91 -0.336247 3 H s 59 -0.305299 2 H s
-
- Vector 11 Occ=0.000000D+00 E= 3.120217D-01 Symmetry=a1
- MO Center= 1.1D-16, 1.5D-14, 4.0D-01, r^2= 3.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 60 2.367619 2 H s 90 2.367619 3 H s
- 7 -1.986860 1 O s 16 -0.996711 1 O pz
- 61 -0.916994 2 H s 91 -0.916994 3 H s
- 6 -0.866439 1 O s 59 0.270458 2 H s
- 89 0.270458 3 H s 13 -0.228883 1 O pz
-
- Vector 12 Occ=0.000000D+00 E= 3.968237D-01 Symmetry=b1
- MO Center= -1.5D-14, -4.8D-16, 2.8D-01, r^2= 4.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 2.654804 1 O px 61 -2.475412 2 H s
- 91 2.475412 3 H s 14 -0.675885 1 O px
- 60 -0.392945 2 H s 90 0.392945 3 H s
- 68 0.364856 2 H px 98 0.364856 3 H px
- 70 0.311981 2 H pz 100 -0.311981 3 H pz
-
- Vector 13 Occ=0.000000D+00 E= 4.586538D-01 Symmetry=a1
- MO Center= 2.6D-15, 6.8D-16, 3.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 60 1.188047 2 H s 90 1.188047 3 H s
- 7 -1.063367 1 O s 16 -1.037517 1 O pz
- 19 -0.973928 1 O pz 70 0.816293 2 H pz
- 100 0.816293 3 H pz 68 -0.767041 2 H px
- 98 0.767041 3 H px 32 -0.501738 1 O d 0
-
- Vector 14 Occ=0.000000D+00 E= 5.173174D-01 Symmetry=a2
- MO Center= -1.0D-16, 5.2D-16, 4.7D-01, r^2= 2.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 69 1.058578 2 H py 99 -1.058578 3 H py
- 30 -0.210616 1 O d -2
-
- Vector 15 Occ=0.000000D+00 E= 5.760467D-01 Symmetry=b2
- MO Center= -1.0D-16, -7.7D-16, 2.8D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 69 1.257786 2 H py 99 1.257786 3 H py
- 18 -0.900265 1 O py 15 -0.804513 1 O py
- 31 -0.185678 1 O d -1
-
-
- alpha - beta orbital overlaps
- -----------------------------
-
-
- alpha 1 2 3 4 5 6 7 8 9 10
- beta 1 2 3 4 5 6 7 8 9 10
- overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
-
-
- alpha 11 12 13 14 15 16 17 18 19 20
- beta 11 12 13 14 15 16 17 18 19 20
- overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
-
-
- alpha 21 22 23 24 25 26 27 28 29 30
- beta 21 22 23 24 25 26 27 28 29 30
- overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
-
-
- alpha 31 32 33 34 35 36 37 38 39 40
- beta 31 32 33 34 35 36 37 38 39 40
- overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
-
-
- alpha 41 42 43 44 45 46 47 48 49 50
- beta 41 42 43 44 45 46 47 48 49 50
- overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
-
-
- alpha 51 52 53 54 55 56 57 58 59 60
- beta 51 52 53 54 55 56 57 58 59 60
- overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
-
-
- alpha 61 62 63 64 65 66 67 68 69 70
- beta 61 62 63 64 65 66 67 68 69 70
- overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
-
-
- alpha 71 72 73 74 75 76 77 78 79 80
- beta 71 72 73 74 75 76 77 78 79 80
- overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
-
-
- alpha 81 82 83 84 85 86 87 88 89 90
- beta 81 82 83 84 85 86 87 88 89 90
- overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
-
-
- alpha 91 92 93 94 95 96 97 98 99 100
- beta 91 92 93 94 95 96 97 98 99 100
- overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
-
-
- alpha 101 102 103 104 105 106 107 108 109 110
- beta 101 102 103 104 105 106 107 108 109 110
- overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000
-
-
- alpha 111 112 113 114 115 116 117
- beta 111 112 113 114 115 116 117
- overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000
-
- --------------------------
- Expectation value of S2:
- --------------------------
- <S2> = 0.0000 (Exact = 0.0000)
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = -0.09756027
-
- moments of inertia (a.u.)
- ------------------
- 2.195891215956 0.000000000000 0.000000000000
- 0.000000000000 6.321796812417 0.000000000000
- 0.000000000000 0.000000000000 4.125905596461
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.752958 0.376479 0.376479 0.000000
-
- 2 2 0 0 -3.255186 -3.674528 -3.674528 4.093871
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.659355 -2.829677 -2.829677 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.718116 -3.340424 -3.340424 1.962732
-
-
- Task times cpu: 2.6s wall: 4.2s
-
-
- NWChem Input Module
- -------------------
-
-
- Summary of allocated global arrays
------------------------------------
- No active global arrays
-
-
-
- GA Statistics for process 0
- ------------------------------
-
- create destroy get put acc scatter gather read&inc
-calls: 162 162 2853 1103 227 0 0 0
-number of processes/call 2.76e+00 2.30e+00 5.93e+00 0.00e+00 0.00e+00
-bytes total: 2.38e+07 3.69e+06 1.17e+07 0.00e+00 0.00e+00 0.00e+00
-bytes remote: 1.85e+07 1.58e+06 9.79e+06 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 1637496 bytes
-
-MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
-MA usage statistics:
-
- allocation statistics:
- heap stack
- ---- -----
- current number of blocks 0 0
- maximum number of blocks 23 53
- current total bytes 0 0
- maximum total bytes 824760 40107208
- maximum total K-bytes 825 40108
- maximum total M-bytes 1 41
-
-
- CITATION
- --------
- Please cite the following reference when publishing
- results obtained with NWChem:
-
- M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
- T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
- E. Apra, T.L. Windus, W.A. de Jong
- "NWChem: a comprehensive and scalable open-source
- solution for large scale molecular simulations"
- Comput. Phys. Commun. 181, 1477 (2010)
- doi:10.1016/j.cpc.2010.04.018
-
- AUTHORS & CONTRIBUTORS
- ----------------------
- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
- J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
- Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
- J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
- M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
- E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
-
- Total times cpu: 2.6s wall: 5.7s
diff --git a/tests/data/parsers/nwchem/input.b b/tests/data/parsers/nwchem/input.b
deleted file mode 100644
index 45ae83c2a37529d790c90491a6d3bbb5ec2ffcd5..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/input.b and /dev/null differ
diff --git a/tests/data/parsers/nwchem/md/input.nw b/tests/data/parsers/nwchem/md/input.nw
deleted file mode 100644
index 10e80bf7611171743acdbedde836ae041bfe3a19..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/md/input.nw
+++ /dev/null
@@ -1,23 +0,0 @@
-start qmd_dft_h2o_svr
-echo
-print low
-geometry noautosym noautoz
- O 0.00000000 -0.01681748 0.11334792
- H 0.00000000 0.81325914 -0.34310308
- H 0.00000000 -0.67863597 -0.56441201
-end
-basis
- * library 6-31G*
-end
-dft
- xc pbe0
-end
-qmd
- nstep_nucl 5
- dt_nucl 10.0
- targ_temp 200.0
- com_step 10
- thermostat svr 100.0
- print_xyz 5
-end
-task dft qmd
diff --git a/tests/data/parsers/nwchem/md/output.out b/tests/data/parsers/nwchem/md/output.out
deleted file mode 100644
index a2a5752cf1b2e3e5acd2b01f95cbb1bc3689abe2..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/md/output.out
+++ /dev/null
@@ -1,558 +0,0 @@
- argument 1 = input.nw
-
-
-
-============================== echo of input deck ==============================
-start qmd_dft_h2o_svr
-echo
-print low
-geometry noautosym noautoz
- O 0.00000000 -0.01681748 0.11334792
- H 0.00000000 0.81325914 -0.34310308
- H 0.00000000 -0.67863597 -0.56441201
-end
-basis
- * library 6-31G*
-end
-dft
- xc pbe0
-end
-qmd
- nstep_nucl 5
- dt_nucl 10.0
- targ_temp 200.0
- com_step 10
- thermostat svr 100.0
- print_xyz 5
-end
-task dft qmd
-================================================================================
-
-
-
-
-
-
- Northwest Computational Chemistry Package (NWChem) 6.6
- ------------------------------------------------------
-
-
- Environmental Molecular Sciences Laboratory
- Pacific Northwest National Laboratory
- Richland, WA 99352
-
- Copyright (c) 1994-2015
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
-
- NWChem is an open-source computational chemistry package
- distributed under the terms of the
- Educational Community License (ECL) 2.0
- A copy of the license is included with this distribution
- in the LICENSE.TXT file
-
- ACKNOWLEDGMENT
- --------------
-
- This software and its documentation were developed at the
- EMSL at Pacific Northwest National Laboratory, a multiprogram
- national laboratory, operated for the U.S. Department of Energy
- by Battelle under Contract Number DE-AC05-76RL01830. Support
- for this work was provided by the Department of Energy Office
- of Biological and Environmental Research, Office of Basic
- Energy Sciences, and the Office of Advanced Scientific Computing.
-
-
- Job information
- ---------------
-
- hostname = lenovo700
- program = nwchem
- date = Wed Sep 14 15:04:49 2016
-
- compiled = Mon_Feb_15_08:24:17_2016
- source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
- nwchem branch = 6.6
- nwchem revision = 27746
- ga revision = 10594
- input = input.nw
- prefix = qmd_dft_h2o_svr.
- data base = ./qmd_dft_h2o_svr.db
- status = startup
- nproc = 1
- time left = -1s
-
-
-
- Memory information
- ------------------
-
- heap = 13107198 doubles = 100.0 Mbytes
- stack = 13107195 doubles = 100.0 Mbytes
- global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
- total = 52428793 doubles = 400.0 Mbytes
- verify = yes
- hardfail = no
-
-
- Directory information
- ---------------------
-
- 0 permanent = .
- 0 scratch = .
-
-
-
-
- NWChem Input Module
- -------------------
-
-
-
- Scaling coordinates for geometry "geometry" by 1.889725989
- (inverse scale = 0.529177249)
-
-
-
- Geometry "geometry" -> ""
- -------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 -0.01682581 0.11342109
- 2 H 1.0000 0.00000000 0.81325081 -0.34302991
- 3 H 1.0000 0.00000000 -0.67864430 -0.56433884
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.2887672039
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
-
- XYZ format geometry
- -------------------
- 3
- geometry
- O 0.00000000 -0.01682581 0.11342109
- H 0.00000000 0.81325081 -0.34302991
- H 0.00000000 -0.67864430 -0.56433884
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.79013 | 0.94730
- 3 H | 1 O | 1.79012 | 0.94729
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 105.51
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
- library name resolved from: .nwchemrc
- library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
-
-
-
- Summary of "ao basis" -> "" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- * 6-31G* on all atoms
-
-
- calling qmd_driver
-
-
- NWChem QMD Module
- -----------------
-
-
-
-
- QMD Run Parameters
- ------------------
-
-
- No. of nuclear steps: 5
- Nuclear time step: 10.00
- Target temp. (K): 200.00
- Thermostat: svr
- Tau: 100.00
- Random seed: -8677
- Nuclear integrator: velocity-verlet
- No restart file found
- Beginning with random velocities
- Current temp. (K): 830.59
-
- NWChem DFT Module
- -----------------
-
-
- Basis "ao basis" -> "ao basis" (cartesian)
- -----
- O (Oxygen)
- ----------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 5.48467170E+03 0.001831
- 1 S 8.25234950E+02 0.013950
- 1 S 1.88046960E+02 0.068445
- 1 S 5.29645000E+01 0.232714
- 1 S 1.68975700E+01 0.470193
- 1 S 5.79963530E+00 0.358521
-
- 2 S 1.55396160E+01 -0.110778
- 2 S 3.59993360E+00 -0.148026
- 2 S 1.01376180E+00 1.130767
-
- 3 P 1.55396160E+01 0.070874
- 3 P 3.59993360E+00 0.339753
- 3 P 1.01376180E+00 0.727159
-
- 4 S 2.70005800E-01 1.000000
-
- 5 P 2.70005800E-01 1.000000
-
- 6 D 8.00000000E-01 1.000000
-
- H (Hydrogen)
- ------------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 1.87311370E+01 0.033495
- 1 S 2.82539370E+00 0.234727
- 1 S 6.40121700E-01 0.813757
-
- 2 S 1.61277800E-01 1.000000
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- O 6-31G* 6 15 3s2p1d
- H 6-31G* 2 2 2s
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 0.1
- Time prior to 1st pass: 0.1
-
-
- Total DFT energy = -76.325066149291
- One electron energy = -123.272247284013
- Coulomb energy = 46.936105040748
- Exchange-Corr. energy = -9.277691109951
- Nuclear repulsion energy = 9.288767203925
-
- Numeric. integr. density = 10.000001227433
-
- Total iterative time = 0.4s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 -0.031796 0.214335 0.000000 0.003514 -0.023728
- 2 H 0.000000 1.536821 -0.648233 -0.000000 -0.014425 0.009983
- 3 H 0.000000 -1.282452 -1.066446 0.000000 0.010912 0.013746
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 0.6
- Time prior to 1st pass: 0.6
-
-
- Total DFT energy = -76.324876801053
- One electron energy = -123.293471622871
- Coulomb energy = 46.945910580941
- Exchange-Corr. energy = -9.278925089848
- Nuclear repulsion energy = 9.301609330725
-
- Numeric. integr. density = 10.000001001327
-
- Total iterative time = 0.4s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.030541 0.214843 0.000000 0.017462 -0.022827
- 2 H 0.000000 1.520797 -0.645137 -0.000000 -0.023895 0.014570
- 3 H -0.000000 -1.286347 -1.077605 0.000000 0.006434 0.008257
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 0.241888
- Kin. energy (a.u.): 1 0.003270
- Pot. energy (a.u.): 1 -76.324877
- Tot. energy (a.u.): 1 -76.321607
- Target temp. (K) : 1 200.00
- Current temp. (K) : 1 688.40
- Dipole (a.u.) : 1 -1.297680E-11 1.171852E-01 -8.161034E-01
-
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 1.1
- Time prior to 1st pass: 1.1
-
-
- Total DFT energy = -76.324529295229
- One electron energy = -123.304435531451
- Coulomb energy = 46.950661720540
- Exchange-Corr. energy = -9.279572169719
- Nuclear repulsion energy = 9.308816685402
-
- Numeric. integr. density = 10.000000736576
-
- Total iterative time = 0.4s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.029445 0.215385 0.000000 0.029824 -0.021815
- 2 H 0.000000 1.507317 -0.643053 -0.000000 -0.032130 0.018615
- 3 H -0.000000 -1.290264 -1.088292 0.000000 0.002306 0.003199
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 0.483777
- Kin. energy (a.u.): 2 0.003055
- Pot. energy (a.u.): 2 -76.324529
- Tot. energy (a.u.): 2 -76.321474
- Target temp. (K) : 2 200.00
- Current temp. (K) : 2 643.13
- Dipole (a.u.) : 2 -2.348946E-11 1.141435E-01 -8.184600E-01
-
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 1.6
- Time prior to 1st pass: 1.6
-
-
- Total DFT energy = -76.324138035036
- One electron energy = -123.304411905105
- Coulomb energy = 46.949866702110
- Exchange-Corr. energy = -9.279563305594
- Nuclear repulsion energy = 9.309970473553
-
- Numeric. integr. density = 10.000000516618
-
- Total iterative time = 0.3s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.028565 0.215939 0.000000 0.039782 -0.020577
- 2 H 0.000000 1.496961 -0.642155 -0.000000 -0.038513 0.021767
- 3 H -0.000000 -1.293872 -1.097979 -0.000000 -0.001270 -0.001191
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 0.725665
- Kin. energy (a.u.): 3 0.001843
- Pot. energy (a.u.): 3 -76.324138
- Tot. energy (a.u.): 3 -76.322295
- Target temp. (K) : 3 200.00
- Current temp. (K) : 3 387.93
- Dipole (a.u.) : 3 -3.039743E-11 1.117399E-01 -8.206893E-01
-
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 2.0
- Time prior to 1st pass: 2.0
-
-
- Total DFT energy = -76.323750951040
- One electron energy = -123.294194781986
- Coulomb energy = 46.944438448099
- Exchange-Corr. energy = -9.279009691157
- Nuclear repulsion energy = 9.305015074005
-
- Numeric. integr. density = 10.000000330161
-
- Total iterative time = 0.3s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.027833 0.216555 0.000000 0.047964 -0.018874
- 2 H 0.000000 1.488834 -0.642446 -0.000000 -0.043379 0.024151
- 3 H -0.000000 -1.297360 -1.107463 -0.000000 -0.004584 -0.005278
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 0.967554
- Kin. energy (a.u.): 4 0.001541
- Pot. energy (a.u.): 4 -76.323751
- Tot. energy (a.u.): 4 -76.322210
- Target temp. (K) : 4 200.00
- Current temp. (K) : 4 324.45
- Dipole (a.u.) : 4 -1.278336E-10 1.098299E-01 -8.229382E-01
-
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 2.5
- Time prior to 1st pass: 2.5
-
-
- Total DFT energy = -76.323441706703
- One electron energy = -123.272347778907
- Coulomb energy = 46.932769479968
- Exchange-Corr. energy = -9.277713459878
- Nuclear repulsion energy = 9.293850052114
-
- Numeric. integr. density = 10.000000182255
-
- Total iterative time = 0.3s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.027285 0.217217 0.000000 0.053886 -0.016628
- 2 H 0.000000 1.483269 -0.644023 -0.000000 -0.046371 0.025550
- 3 H -0.000000 -1.300501 -1.116390 -0.000000 -0.007515 -0.008923
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 1.209442
- Kin. energy (a.u.): 5 0.001163
- Pot. energy (a.u.): 5 -76.323442
- Tot. energy (a.u.): 5 -76.322278
- Target temp. (K) : 5 200.00
- Current temp. (K) : 5 244.91
- Dipole (a.u.) : 5 -2.610093E-10 1.084653E-01 -8.252185E-01
-
-
-
-
- NWChem Input Module
- -------------------
-
-
-
-
- CITATION
- --------
- Please cite the following reference when publishing
- results obtained with NWChem:
-
- M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
- T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
- E. Apra, T.L. Windus, W.A. de Jong
- "NWChem: a comprehensive and scalable open-source
- solution for large scale molecular simulations"
- Comput. Phys. Commun. 181, 1477 (2010)
- doi:10.1016/j.cpc.2010.04.018
-
- AUTHORS
- -------
- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
- T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
- J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
- S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
- V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
- A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
- J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
- J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
- V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
- L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
- L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
- K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
- J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
- M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
- J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
- R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
- K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
- A. T. Wong, Z. Zhang.
-
- Total times cpu: 2.8s wall: 3.1s
diff --git a/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.db b/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.db
deleted file mode 100644
index 15c8544ac542ad6cc827fa18bfaeb3e37fe05c1b..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.db and /dev/null differ
diff --git a/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.gridpts.0 b/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.gridpts.0
deleted file mode 100644
index 07d4e773f3d39bf542050ce010b61de6fa3b9306..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.gridpts.0 and /dev/null differ
diff --git a/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.movecs b/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.movecs
deleted file mode 100644
index e1d43989dd08d156c263920cb13c2b7beeca0ce8..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.movecs and /dev/null differ
diff --git a/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.qmdrst b/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.qmdrst
deleted file mode 100644
index 7aae757748d41e4ae3b2667b1097dc6cc1644e71..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.qmdrst
+++ /dev/null
@@ -1,10 +0,0 @@
- 3
- 5 0.001163366076
- Coordinates
- -0.000000000018 -0.027284615349 0.217216502489
- 0.000000000291 1.483268501119 -0.644023271559
- -0.000000000005 -1.300500817030 -1.116389927956
- Velocities
- -0.000000000001 0.000047142069 0.000071348349
- 0.000000000016 -0.000444698600 -0.000234918745
- 0.000000000000 -0.000303480056 -0.000897431034
diff --git a/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.xyz b/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.xyz
deleted file mode 100644
index cfef0d5ce11819287e04ee85a3fbff64b278ffb0..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/md/qmd_dft_h2o_svr.xyz
+++ /dev/null
@@ -1,10 +0,0 @@
- 3
- 0 -76.3211206618 -1.303518E-11 1.207060E-01 -8.136823E-01
- O 0.00000000 -0.01682581 0.11342108 0.00000000 0.00272962 0.00101163
- H 0.00000000 0.81325075 -0.34302988 -0.00000000 -0.03553239 0.00728733
- H 0.00000000 -0.67864425 -0.56433880 0.00000000 -0.00778865 -0.02334263
- 3
- 5 -76.3222783406 -2.610093E-10 1.084653E-01 -8.252185E-01
- O -0.00000000 -0.01443840 0.11494602 -0.00000000 0.00103132 0.00156088
- H 0.00000000 0.78491189 -0.34080244 0.00000000 -0.00972863 -0.00513930
- H -0.00000000 -0.68819540 -0.59076811 0.00000000 -0.00663921 -0.01963302
diff --git a/tests/data/parsers/nwchem/md_output.out b/tests/data/parsers/nwchem/md_output.out
deleted file mode 100644
index a2a5752cf1b2e3e5acd2b01f95cbb1bc3689abe2..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/md_output.out
+++ /dev/null
@@ -1,558 +0,0 @@
- argument 1 = input.nw
-
-
-
-============================== echo of input deck ==============================
-start qmd_dft_h2o_svr
-echo
-print low
-geometry noautosym noautoz
- O 0.00000000 -0.01681748 0.11334792
- H 0.00000000 0.81325914 -0.34310308
- H 0.00000000 -0.67863597 -0.56441201
-end
-basis
- * library 6-31G*
-end
-dft
- xc pbe0
-end
-qmd
- nstep_nucl 5
- dt_nucl 10.0
- targ_temp 200.0
- com_step 10
- thermostat svr 100.0
- print_xyz 5
-end
-task dft qmd
-================================================================================
-
-
-
-
-
-
- Northwest Computational Chemistry Package (NWChem) 6.6
- ------------------------------------------------------
-
-
- Environmental Molecular Sciences Laboratory
- Pacific Northwest National Laboratory
- Richland, WA 99352
-
- Copyright (c) 1994-2015
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
-
- NWChem is an open-source computational chemistry package
- distributed under the terms of the
- Educational Community License (ECL) 2.0
- A copy of the license is included with this distribution
- in the LICENSE.TXT file
-
- ACKNOWLEDGMENT
- --------------
-
- This software and its documentation were developed at the
- EMSL at Pacific Northwest National Laboratory, a multiprogram
- national laboratory, operated for the U.S. Department of Energy
- by Battelle under Contract Number DE-AC05-76RL01830. Support
- for this work was provided by the Department of Energy Office
- of Biological and Environmental Research, Office of Basic
- Energy Sciences, and the Office of Advanced Scientific Computing.
-
-
- Job information
- ---------------
-
- hostname = lenovo700
- program = nwchem
- date = Wed Sep 14 15:04:49 2016
-
- compiled = Mon_Feb_15_08:24:17_2016
- source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
- nwchem branch = 6.6
- nwchem revision = 27746
- ga revision = 10594
- input = input.nw
- prefix = qmd_dft_h2o_svr.
- data base = ./qmd_dft_h2o_svr.db
- status = startup
- nproc = 1
- time left = -1s
-
-
-
- Memory information
- ------------------
-
- heap = 13107198 doubles = 100.0 Mbytes
- stack = 13107195 doubles = 100.0 Mbytes
- global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
- total = 52428793 doubles = 400.0 Mbytes
- verify = yes
- hardfail = no
-
-
- Directory information
- ---------------------
-
- 0 permanent = .
- 0 scratch = .
-
-
-
-
- NWChem Input Module
- -------------------
-
-
-
- Scaling coordinates for geometry "geometry" by 1.889725989
- (inverse scale = 0.529177249)
-
-
-
- Geometry "geometry" -> ""
- -------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 -0.01682581 0.11342109
- 2 H 1.0000 0.00000000 0.81325081 -0.34302991
- 3 H 1.0000 0.00000000 -0.67864430 -0.56433884
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.2887672039
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
-
- XYZ format geometry
- -------------------
- 3
- geometry
- O 0.00000000 -0.01682581 0.11342109
- H 0.00000000 0.81325081 -0.34302991
- H 0.00000000 -0.67864430 -0.56433884
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.79013 | 0.94730
- 3 H | 1 O | 1.79012 | 0.94729
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 105.51
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
- library name resolved from: .nwchemrc
- library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
-
-
-
- Summary of "ao basis" -> "" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- * 6-31G* on all atoms
-
-
- calling qmd_driver
-
-
- NWChem QMD Module
- -----------------
-
-
-
-
- QMD Run Parameters
- ------------------
-
-
- No. of nuclear steps: 5
- Nuclear time step: 10.00
- Target temp. (K): 200.00
- Thermostat: svr
- Tau: 100.00
- Random seed: -8677
- Nuclear integrator: velocity-verlet
- No restart file found
- Beginning with random velocities
- Current temp. (K): 830.59
-
- NWChem DFT Module
- -----------------
-
-
- Basis "ao basis" -> "ao basis" (cartesian)
- -----
- O (Oxygen)
- ----------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 5.48467170E+03 0.001831
- 1 S 8.25234950E+02 0.013950
- 1 S 1.88046960E+02 0.068445
- 1 S 5.29645000E+01 0.232714
- 1 S 1.68975700E+01 0.470193
- 1 S 5.79963530E+00 0.358521
-
- 2 S 1.55396160E+01 -0.110778
- 2 S 3.59993360E+00 -0.148026
- 2 S 1.01376180E+00 1.130767
-
- 3 P 1.55396160E+01 0.070874
- 3 P 3.59993360E+00 0.339753
- 3 P 1.01376180E+00 0.727159
-
- 4 S 2.70005800E-01 1.000000
-
- 5 P 2.70005800E-01 1.000000
-
- 6 D 8.00000000E-01 1.000000
-
- H (Hydrogen)
- ------------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 1.87311370E+01 0.033495
- 1 S 2.82539370E+00 0.234727
- 1 S 6.40121700E-01 0.813757
-
- 2 S 1.61277800E-01 1.000000
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- O 6-31G* 6 15 3s2p1d
- H 6-31G* 2 2 2s
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 0.1
- Time prior to 1st pass: 0.1
-
-
- Total DFT energy = -76.325066149291
- One electron energy = -123.272247284013
- Coulomb energy = 46.936105040748
- Exchange-Corr. energy = -9.277691109951
- Nuclear repulsion energy = 9.288767203925
-
- Numeric. integr. density = 10.000001227433
-
- Total iterative time = 0.4s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 -0.031796 0.214335 0.000000 0.003514 -0.023728
- 2 H 0.000000 1.536821 -0.648233 -0.000000 -0.014425 0.009983
- 3 H 0.000000 -1.282452 -1.066446 0.000000 0.010912 0.013746
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 0.6
- Time prior to 1st pass: 0.6
-
-
- Total DFT energy = -76.324876801053
- One electron energy = -123.293471622871
- Coulomb energy = 46.945910580941
- Exchange-Corr. energy = -9.278925089848
- Nuclear repulsion energy = 9.301609330725
-
- Numeric. integr. density = 10.000001001327
-
- Total iterative time = 0.4s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.030541 0.214843 0.000000 0.017462 -0.022827
- 2 H 0.000000 1.520797 -0.645137 -0.000000 -0.023895 0.014570
- 3 H -0.000000 -1.286347 -1.077605 0.000000 0.006434 0.008257
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 0.241888
- Kin. energy (a.u.): 1 0.003270
- Pot. energy (a.u.): 1 -76.324877
- Tot. energy (a.u.): 1 -76.321607
- Target temp. (K) : 1 200.00
- Current temp. (K) : 1 688.40
- Dipole (a.u.) : 1 -1.297680E-11 1.171852E-01 -8.161034E-01
-
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 1.1
- Time prior to 1st pass: 1.1
-
-
- Total DFT energy = -76.324529295229
- One electron energy = -123.304435531451
- Coulomb energy = 46.950661720540
- Exchange-Corr. energy = -9.279572169719
- Nuclear repulsion energy = 9.308816685402
-
- Numeric. integr. density = 10.000000736576
-
- Total iterative time = 0.4s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.029445 0.215385 0.000000 0.029824 -0.021815
- 2 H 0.000000 1.507317 -0.643053 -0.000000 -0.032130 0.018615
- 3 H -0.000000 -1.290264 -1.088292 0.000000 0.002306 0.003199
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 0.483777
- Kin. energy (a.u.): 2 0.003055
- Pot. energy (a.u.): 2 -76.324529
- Tot. energy (a.u.): 2 -76.321474
- Target temp. (K) : 2 200.00
- Current temp. (K) : 2 643.13
- Dipole (a.u.) : 2 -2.348946E-11 1.141435E-01 -8.184600E-01
-
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 1.6
- Time prior to 1st pass: 1.6
-
-
- Total DFT energy = -76.324138035036
- One electron energy = -123.304411905105
- Coulomb energy = 46.949866702110
- Exchange-Corr. energy = -9.279563305594
- Nuclear repulsion energy = 9.309970473553
-
- Numeric. integr. density = 10.000000516618
-
- Total iterative time = 0.3s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.028565 0.215939 0.000000 0.039782 -0.020577
- 2 H 0.000000 1.496961 -0.642155 -0.000000 -0.038513 0.021767
- 3 H -0.000000 -1.293872 -1.097979 -0.000000 -0.001270 -0.001191
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 0.725665
- Kin. energy (a.u.): 3 0.001843
- Pot. energy (a.u.): 3 -76.324138
- Tot. energy (a.u.): 3 -76.322295
- Target temp. (K) : 3 200.00
- Current temp. (K) : 3 387.93
- Dipole (a.u.) : 3 -3.039743E-11 1.117399E-01 -8.206893E-01
-
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 2.0
- Time prior to 1st pass: 2.0
-
-
- Total DFT energy = -76.323750951040
- One electron energy = -123.294194781986
- Coulomb energy = 46.944438448099
- Exchange-Corr. energy = -9.279009691157
- Nuclear repulsion energy = 9.305015074005
-
- Numeric. integr. density = 10.000000330161
-
- Total iterative time = 0.3s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.027833 0.216555 0.000000 0.047964 -0.018874
- 2 H 0.000000 1.488834 -0.642446 -0.000000 -0.043379 0.024151
- 3 H -0.000000 -1.297360 -1.107463 -0.000000 -0.004584 -0.005278
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 0.967554
- Kin. energy (a.u.): 4 0.001541
- Pot. energy (a.u.): 4 -76.323751
- Tot. energy (a.u.): 4 -76.322210
- Target temp. (K) : 4 200.00
- Current temp. (K) : 4 324.45
- Dipole (a.u.) : 4 -1.278336E-10 1.098299E-01 -8.229382E-01
-
-
-
- NWChem DFT Module
- -----------------
-
-
-
- Caching 1-el integrals
- Time after variat. SCF: 2.5
- Time prior to 1st pass: 2.5
-
-
- Total DFT energy = -76.323441706703
- One electron energy = -123.272347778907
- Coulomb energy = 46.932769479968
- Exchange-Corr. energy = -9.277713459878
- Nuclear repulsion energy = 9.293850052114
-
- Numeric. integr. density = 10.000000182255
-
- Total iterative time = 0.3s
-
-
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O -0.000000 -0.027285 0.217217 0.000000 0.053886 -0.016628
- 2 H 0.000000 1.483269 -0.644023 -0.000000 -0.046371 0.025550
- 3 H -0.000000 -1.300501 -1.116390 -0.000000 -0.007515 -0.008923
-
-
-
- QMD Run Information
- -------------------
- Time elapsed (fs) : 1.209442
- Kin. energy (a.u.): 5 0.001163
- Pot. energy (a.u.): 5 -76.323442
- Tot. energy (a.u.): 5 -76.322278
- Target temp. (K) : 5 200.00
- Current temp. (K) : 5 244.91
- Dipole (a.u.) : 5 -2.610093E-10 1.084653E-01 -8.252185E-01
-
-
-
-
- NWChem Input Module
- -------------------
-
-
-
-
- CITATION
- --------
- Please cite the following reference when publishing
- results obtained with NWChem:
-
- M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
- T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
- E. Apra, T.L. Windus, W.A. de Jong
- "NWChem: a comprehensive and scalable open-source
- solution for large scale molecular simulations"
- Comput. Phys. Commun. 181, 1477 (2010)
- doi:10.1016/j.cpc.2010.04.018
-
- AUTHORS
- -------
- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
- T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
- J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
- S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
- V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
- A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
- J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
- J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
- V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
- L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
- L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
- K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
- J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
- M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
- J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
- R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
- K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
- A. T. Wong, Z. Zhang.
-
- Total times cpu: 2.8s wall: 3.1s
diff --git a/tests/data/parsers/nwchem/output.out b/tests/data/parsers/nwchem/output.out
deleted file mode 100644
index 0bc108f80f9732c2dd59b998901e1ac77f2cb7ce..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/output.out
+++ /dev/null
@@ -1,3159 +0,0 @@
- argument 1 = input.nw
-
-
-
-============================== echo of input deck ==============================
-title "WATER 6-311G* meta-GGA XC geometry"
-echo
-geometry units angstroms
- O 0.0 0.0 0.0
- H 0.0 0.0 1.0
- H 0.0 1.0 0.0
-end
-basis
- H library 6-311G*
- O library 6-311G*
-end
-dft
- iterations 50
- print kinetic_energy
- xc xtpss03 ctpss03
- decomp
-end
-task dft optimize
-================================================================================
-
-
-
-
-
-
- Northwest Computational Chemistry Package (NWChem) 6.6
- ------------------------------------------------------
-
-
- Environmental Molecular Sciences Laboratory
- Pacific Northwest National Laboratory
- Richland, WA 99352
-
- Copyright (c) 1994-2015
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
-
- NWChem is an open-source computational chemistry package
- distributed under the terms of the
- Educational Community License (ECL) 2.0
- A copy of the license is included with this distribution
- in the LICENSE.TXT file
-
- ACKNOWLEDGMENT
- --------------
-
- This software and its documentation were developed at the
- EMSL at Pacific Northwest National Laboratory, a multiprogram
- national laboratory, operated for the U.S. Department of Energy
- by Battelle under Contract Number DE-AC05-76RL01830. Support
- for this work was provided by the Department of Energy Office
- of Biological and Environmental Research, Office of Basic
- Energy Sciences, and the Office of Advanced Scientific Computing.
-
-
- Job information
- ---------------
-
- hostname = lenovo700
- program = nwchem
- date = Wed Aug 17 11:37:45 2016
-
- compiled = Mon_Feb_15_08:24:17_2016
- source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
- nwchem branch = 6.6
- nwchem revision = 27746
- ga revision = 10594
- input = input.nw
- prefix = input.
- data base = ./input.db
- status = startup
- nproc = 1
- time left = -1s
-
-
-
- Memory information
- ------------------
-
- heap = 13107198 doubles = 100.0 Mbytes
- stack = 13107195 doubles = 100.0 Mbytes
- global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
- total = 52428793 doubles = 400.0 Mbytes
- verify = yes
- hardfail = no
-
-
- Directory information
- ---------------------
-
- 0 permanent = .
- 0 scratch = .
-
-
-
-
- NWChem Input Module
- -------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
- ----------------------------------
-
- Scaling coordinates for geometry "geometry" by 1.889725989
- (inverse scale = 0.529177249)
-
- C2V symmetry detected
-
- ------
- auto-z
- ------
-
-
- Geometry "geometry" -> ""
- -------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.14142136
- 2 H 1.0000 0.70710678 0.00000000 0.56568542
- 3 H 1.0000 -0.70710678 0.00000000 0.56568542
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 8.8410208052
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value
- ----------- -------- ----- ----- ----- ----- ----- ----------
- 1 Stretch 1 2 1.00000
- 2 Stretch 1 3 1.00000
- 3 Bend 2 1 3 90.00000
-
-
- XYZ format geometry
- -------------------
- 3
- geometry
- O 0.00000000 0.00000000 -0.14142136
- H 0.70710678 0.00000000 0.56568542
- H -0.70710678 0.00000000 0.56568542
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.88973 | 1.00000
- 3 H | 1 O | 1.88973 | 1.00000
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 90.00
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
- library name resolved from: .nwchemrc
- library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
-
- Basis "ao basis" -> "" (cartesian)
- -----
- H (Hydrogen)
- ------------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 3.38650000E+01 0.025494
- 1 S 5.09479000E+00 0.190373
- 1 S 1.15879000E+00 0.852161
-
- 2 S 3.25840000E-01 1.000000
-
- 3 S 1.02741000E-01 1.000000
-
- O (Oxygen)
- ----------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 8.58850000E+03 0.001895
- 1 S 1.29723000E+03 0.014386
- 1 S 2.99296000E+02 0.070732
- 1 S 8.73771000E+01 0.240001
- 1 S 2.56789000E+01 0.594797
- 1 S 3.74004000E+00 0.280802
-
- 2 S 4.21175000E+01 0.113889
- 2 S 9.62837000E+00 0.920811
- 2 S 2.85332000E+00 -0.003274
-
- 3 P 4.21175000E+01 0.036511
- 3 P 9.62837000E+00 0.237153
- 3 P 2.85332000E+00 0.819702
-
- 4 S 9.05661000E-01 1.000000
-
- 5 P 9.05661000E-01 1.000000
-
- 6 S 2.55611000E-01 1.000000
-
- 7 P 2.55611000E-01 1.000000
-
- 8 D 1.29200000E+00 1.000000
-
-
-
- Summary of "ao basis" -> "" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
-
-
- NWChem Geometry Optimization
- ----------------------------
-
-
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
- maximum gradient threshold (gmax) = 0.000450
- rms gradient threshold (grms) = 0.000300
- maximum cartesian step threshold (xmax) = 0.001800
- rms cartesian step threshold (xrms) = 0.001200
- fixed trust radius (trust) = 0.300000
- maximum step size to saddle (sadstp) = 0.100000
- energy precision (eprec) = 5.0D-06
- maximum number of steps (nptopt) = 20
- initial hessian option (inhess) = 0
- line search option (linopt) = 1
- hessian update option (modupd) = 1
- saddle point option (modsad) = 0
- initial eigen-mode to follow (moddir) = 0
- initial variable to follow (vardir) = 0
- follow first negative mode (firstneg) = T
- apply conjugacy (opcg) = F
- source of zmatrix = autoz
-
-
- -------------------
- Energy Minimization
- -------------------
-
-
- Names of Z-matrix variables
- 1 2 3
-
- Variables with the same non-blank name are constrained to be equal
-
-
- Using diagonal initial Hessian
- Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
-
- --------
- Step 0
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.14142136
- 2 H 1.0000 0.70710678 0.00000000 0.56568542
- 3 H 1.0000 -0.70710678 0.00000000 0.56568542
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 8.8410208052
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 6.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Superposition of Atomic Density Guess
- -------------------------------------
-
- Sum of atomic energies: -75.77574266
-
- Non-variational initial energy
- ------------------------------
-
- Total energy = -75.874278
- 1-e energy = -121.209917
- 2-e energy = 36.494618
- HOMO = -0.460992
- LUMO = 0.060714
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.1
- Time prior to 1st pass: 0.1
-
- Kinetic energy = 76.717720506076
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222098
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184429
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.3783943639 -8.52D+01 3.59D-02 5.01D-01 0.2
-
- Kinetic energy = 74.474080853784
-
- d= 0,ls=0.0,diis 2 -76.3344301008 4.40D-02 2.14D-02 1.02D+00 0.2
-
- Kinetic energy = 76.563499897623
-
- d= 0,ls=0.0,diis 3 -76.4271723440 -9.27D-02 2.42D-03 3.10D-02 0.2
-
- Kinetic energy = 76.195319300833
-
- d= 0,ls=0.0,diis 4 -76.4293867273 -2.21D-03 4.22D-04 3.84D-04 0.3
-
- Kinetic energy = 76.208234186846
-
- d= 0,ls=0.0,diis 5 -76.4294179747 -3.12D-05 4.73D-05 6.17D-06 0.3
-
- Kinetic energy = 76.204164606424
-
- d= 0,ls=0.0,diis 6 -76.4294186114 -6.37D-07 1.12D-06 1.04D-08 0.3
-
-
- Total DFT energy = -76.429418611381
- One electron energy = -122.449124617482
- Coulomb energy = 46.504206560460
- Exchange energy = -8.998933786686
- Correlation energy = -0.326587572885
- Nuclear repulsion energy = 8.841020805213
-
- Numeric. integr. density = 9.999999689633
-
- Total iterative time = 0.3s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.887723D+01 Symmetry=a1
- MO Center= 6.4D-18, 2.2D-19, -1.4D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552160 1 O s 2 0.467343 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.378530D-01 Symmetry=a1
- MO Center= 1.5D-16, -1.6D-17, 9.9D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.534291 1 O s 10 0.423625 1 O s
- 2 -0.184117 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.414436D-01 Symmetry=b1
- MO Center= -1.9D-16, 7.9D-18, 1.2D-01, r^2= 8.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.361093 1 O px 11 0.248606 1 O px
- 3 0.238019 1 O px 21 0.189897 2 H s
- 24 -0.189897 3 H s 20 0.150238 2 H s
- 23 -0.150238 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.526231D-01 Symmetry=a1
- MO Center= 3.4D-17, -7.6D-34, -2.0D-01, r^2= 7.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 -0.377832 1 O s 9 0.349078 1 O pz
- 13 0.319408 1 O pz 6 -0.260357 1 O s
- 5 0.246884 1 O pz
-
- Vector 5 Occ=2.000000D+00 E=-2.457410D-01 Symmetry=b2
- MO Center= -8.8D-19, -4.6D-20, -1.3D-01, r^2= 6.1D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.495690 1 O py 8 0.423857 1 O py
- 4 0.305438 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 3.057886D-03 Symmetry=a1
- MO Center= -1.1D-15, 7.3D-17, 7.1D-01, r^2= 2.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.827228 1 O s 22 -0.698041 2 H s
- 25 -0.698041 3 H s 13 0.325335 1 O pz
- 9 0.207674 1 O pz 6 0.185721 1 O s
-
- Vector 7 Occ=0.000000D+00 E= 8.109053D-02 Symmetry=b1
- MO Center= 7.8D-16, 5.2D-18, 6.3D-01, r^2= 3.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.292663 2 H s 25 -1.292663 3 H s
- 11 -0.583754 1 O px 7 -0.253734 1 O px
- 3 -0.188574 1 O px 21 0.188169 2 H s
- 24 -0.188169 3 H s
-
- Vector 8 Occ=0.000000D+00 E= 3.151192D-01 Symmetry=b1
- MO Center= -4.4D-16, 1.8D-18, 2.5D-01, r^2= 2.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 -1.241676 2 H s 25 1.241676 3 H s
- 21 1.202708 2 H s 24 -1.202708 3 H s
- 11 -0.601141 1 O px 7 -0.164174 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.899828D-01 Symmetry=a1
- MO Center= 7.9D-16, 5.1D-17, 5.8D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.537143 2 H s 24 1.537143 3 H s
- 13 -0.807604 1 O pz 22 -0.776504 2 H s
- 25 -0.776504 3 H s 10 -0.736884 1 O s
- 9 -0.271174 1 O pz 5 -0.157938 1 O pz
- 6 -0.157305 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.343501D-01 Symmetry=b2
- MO Center= -1.2D-18, -2.1D-21, -1.4D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.121928 1 O py 8 -0.803421 1 O py
- 4 -0.273330 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.646430D-01 Symmetry=a1
- MO Center= 1.4D-16, 3.2D-17, -6.2D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.474111 1 O pz 9 -0.747576 1 O pz
- 21 -0.510630 2 H s 24 -0.510630 3 H s
- 6 0.353161 1 O s 5 -0.227985 1 O pz
-
- Vector 12 Occ=0.000000D+00 E= 8.610439D-01 Symmetry=b1
- MO Center= -6.4D-16, -9.5D-20, -1.5D-01, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.651352 1 O px 7 -0.830382 1 O px
- 22 -0.765944 2 H s 25 0.765944 3 H s
- 3 -0.259163 1 O px 21 -0.231208 2 H s
- 24 0.231208 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.036645D+00 Symmetry=a1
- MO Center= 8.3D-16, 1.3D-17, 2.5D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.135118 1 O s 6 -1.408504 1 O s
- 13 1.226308 1 O pz 21 -0.933994 2 H s
- 24 -0.933994 3 H s 22 -0.272524 2 H s
- 25 -0.272524 3 H s 9 -0.258569 1 O pz
- 14 -0.239882 1 O dxx 19 -0.234906 1 O dzz
-
- Vector 14 Occ=0.000000D+00 E= 1.984319D+00 Symmetry=b1
- MO Center= -2.1D-16, 2.5D-32, 4.8D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.653376 2 H s 24 -1.653376 3 H s
- 20 -0.926353 2 H s 23 0.926353 3 H s
- 22 -0.868221 2 H s 25 0.868221 3 H s
- 16 -0.699162 1 O dxz 11 -0.310510 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.091544D+00 Symmetry=a1
- MO Center= -1.2D-16, -3.5D-21, 5.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.631955 2 H s 24 1.631955 3 H s
- 20 -0.997630 2 H s 23 -0.997630 3 H s
- 22 -0.534556 2 H s 25 -0.534556 3 H s
- 13 -0.470237 1 O pz 10 -0.454927 1 O s
- 14 -0.240951 1 O dxx 17 0.217685 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = -0.11770266
-
- moments of inertia (a.u.)
- ------------------
- 3.196225286295 0.000000000000 0.000000000000
- 0.000000000000 6.795233176450 0.000000000000
- 0.000000000000 0.000000000000 3.599007890155
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.953890 0.476945 0.476945 0.000000
-
- 2 2 0 0 -3.691602 -3.631333 -3.631333 3.571064
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.504464 -2.752232 -2.752232 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.275822 -3.566337 -3.566337 2.856851
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 6.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.267248 0.000000 0.000000 -0.056081
- 2 H 1.336238 0.000000 1.068990 -0.006520 0.000000 0.028040
- 3 H -1.336238 0.000000 1.068990 0.006520 0.000000 0.028040
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
-@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
-@ ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 0 -76.42941861 0.0D+00 0.02444 0.01880 0.00000 0.00000 0.4
-
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 1.00000 0.01522
- 2 Stretch 1 3 1.00000 0.01522
- 3 Bend 2 1 3 90.00000 -0.02444
-
- Restricting large step in mode 3 eval= 4.8D-02 step= 5.1D-01 new= 3.0D-01
- Restricting overall step due to large component. alpha= 1.00
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.4
- Time prior to 1st pass: 0.4
-
- Kinetic energy = 76.224888867220
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4335254523 -8.55D+01 5.71D-03 1.11D-02 0.5
-
- Kinetic energy = 76.410189861786
-
- d= 0,ls=0.0,diis 2 -76.4347505400 -1.23D-03 1.98D-03 6.29D-03 0.5
-
- Kinetic energy = 76.153862196243
-
- d= 0,ls=0.0,diis 3 -76.4350567042 -3.06D-04 7.38D-04 3.01D-03 0.6
-
- Kinetic energy = 76.258009373114
-
- d= 0,ls=0.0,diis 4 -76.4352913238 -2.35D-04 4.28D-05 5.89D-06 0.6
-
- Kinetic energy = 76.261987855622
-
- d= 0,ls=0.0,diis 5 -76.4352918871 -5.63D-07 1.06D-06 3.44D-09 0.6
-
-
- Total DFT energy = -76.435291887120
- One electron energy = -122.837809492827
- Coulomb energy = 46.717635011511
- Exchange energy = -9.020290150285
- Correlation energy = -0.327702033264
- Nuclear repulsion energy = 9.032874777744
-
- Numeric. integr. density = 9.999998749318
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886839D+01 Symmetry=a1
- MO Center= -6.2D-19, -6.0D-20, -9.2D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552154 1 O s 2 0.467311 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.391500D-01 Symmetry=a1
- MO Center= -1.6D-19, 1.4D-35, 1.3D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.536036 1 O s 10 0.422767 1 O s
- 2 -0.184744 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.656301D-01 Symmetry=b1
- MO Center= -2.1D-17, -1.4D-17, 1.5D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.360007 1 O px 3 0.235959 1 O px
- 11 0.235156 1 O px 21 0.185064 2 H s
- 24 -0.185064 3 H s 20 0.156094 2 H s
- 23 -0.156094 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.336460D-01 Symmetry=a1
- MO Center= 3.0D-17, 3.8D-34, -1.8D-01, r^2= 7.1D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 9 0.358216 1 O pz 10 -0.354312 1 O s
- 13 0.350978 1 O pz 5 0.254973 1 O pz
- 6 -0.246579 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.440609D-01 Symmetry=b2
- MO Center= -4.6D-18, -8.6D-22, -8.1D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.497353 1 O py 8 0.423148 1 O py
- 4 0.304365 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.194875D-02 Symmetry=a1
- MO Center= -1.7D-15, 5.5D-17, 6.9D-01, r^2= 3.0D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.869428 1 O s 22 -0.721607 2 H s
- 25 -0.721607 3 H s 13 0.300162 1 O pz
- 6 0.193314 1 O s 9 0.189483 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 8.897537D-02 Symmetry=b1
- MO Center= 1.6D-15, 8.3D-18, 6.3D-01, r^2= 3.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.315447 2 H s 25 -1.315447 3 H s
- 11 -0.580415 1 O px 7 -0.243792 1 O px
- 3 -0.180132 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.363894D-01 Symmetry=b1
- MO Center= 2.2D-16, 3.9D-18, 2.0D-01, r^2= 2.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.277047 2 H s 24 -1.277047 3 H s
- 22 -1.113120 2 H s 25 1.113120 3 H s
- 11 -0.756672 1 O px 7 -0.185276 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.943975D-01 Symmetry=a1
- MO Center= 1.0D-16, -2.2D-22, 5.8D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.570711 2 H s 24 1.570711 3 H s
- 10 -0.861835 1 O s 13 -0.811821 1 O pz
- 22 -0.747057 2 H s 25 -0.747057 3 H s
- 9 -0.237618 1 O pz 6 -0.161102 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.360069D-01 Symmetry=b2
- MO Center= -3.2D-18, -4.3D-21, -9.2D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.121303 1 O py 8 -0.804720 1 O py
- 4 -0.273329 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.567592D-01 Symmetry=a1
- MO Center= 2.2D-17, 5.0D-18, -4.8D-01, r^2= 1.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.445196 1 O pz 9 -0.769496 1 O pz
- 21 -0.457693 2 H s 24 -0.457693 3 H s
- 6 0.261025 1 O s 5 -0.240287 1 O pz
- 10 0.234711 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.643527D-01 Symmetry=b1
- MO Center= 1.3D-15, -6.0D-19, -1.1D-01, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.720158 1 O px 7 -0.835036 1 O px
- 22 -0.769873 2 H s 25 0.769873 3 H s
- 3 -0.257443 1 O px 21 -0.258483 2 H s
- 24 0.258483 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.035813D+00 Symmetry=a1
- MO Center= -8.9D-16, -2.6D-18, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.143680 1 O s 6 -1.431353 1 O s
- 13 1.016882 1 O pz 21 -0.817331 2 H s
- 24 -0.817331 3 H s 22 -0.334642 2 H s
- 25 -0.334642 3 H s 14 -0.250919 1 O dxx
- 19 -0.222775 1 O dzz 9 -0.201033 1 O pz
-
- Vector 14 Occ=0.000000D+00 E= 1.987622D+00 Symmetry=b1
- MO Center= -2.8D-16, 4.9D-32, 4.5D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.644286 2 H s 24 -1.644286 3 H s
- 20 -0.910068 2 H s 23 0.910068 3 H s
- 22 -0.817291 2 H s 25 0.817291 3 H s
- 16 -0.709549 1 O dxz 11 -0.387110 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.067281D+00 Symmetry=a1
- MO Center= 1.7D-16, -9.2D-23, 5.4D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.675284 2 H s 24 1.675284 3 H s
- 20 -0.986367 2 H s 23 -0.986367 3 H s
- 10 -0.586609 1 O s 22 -0.522988 2 H s
- 25 -0.522988 3 H s 13 -0.492682 1 O pz
- 14 -0.304859 1 O dxx 17 0.211572 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = -0.04015001
-
- moments of inertia (a.u.)
- ------------------
- 2.562431654489 0.000000000000 0.000000000000
- 0.000000000000 6.531347043594 0.000000000000
- 0.000000000000 0.000000000000 3.968915389105
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.913431 0.130522 0.130522 0.652386
-
- 2 2 0 0 -3.372974 -3.655537 -3.655537 3.938100
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.475194 -2.737597 -2.737597 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.344592 -3.338754 -3.338754 2.332915
-
-
- Parallel integral file used 1 records with 0 large values
-
- Line search:
- step= 1.00 grad=-8.7D-03 hess= 2.8D-03 energy= -76.435292 mode=downhill
- new step= 1.53 predicted energy= -76.436095
-
- --------
- Step 1
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06559340
- 2 H 1.0000 0.75846814 0.00000000 0.52777145
- 3 H 1.0000 -0.75846814 0.00000000 0.52777145
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.1410541682
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0030584333
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.7
- Time prior to 1st pass: 0.7
-
- Kinetic energy = 76.276527443972
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4356161296 -8.56D+01 2.91D-03 3.03D-03 0.7
-
- Kinetic energy = 76.370020459937
-
- d= 0,ls=0.0,diis 2 -76.4359552178 -3.39D-04 9.91D-04 1.60D-03 0.8
-
- Kinetic energy = 76.238989207584
-
- d= 0,ls=0.0,diis 3 -76.4360295808 -7.44D-05 3.75D-04 7.98D-04 0.8
-
- Kinetic energy = 76.293067140943
-
- d= 0,ls=0.0,diis 4 -76.4360910558 -6.15D-05 2.24D-05 1.44D-06 0.8
-
- Kinetic energy = 76.295047473774
-
- d= 0,ls=0.0,diis 5 -76.4360911945 -1.39D-07 5.98D-07 1.19D-09 0.9
-
-
- Total DFT energy = -76.436091194526
- One electron energy = -123.051171698386
- Coulomb energy = 46.834078704526
- Exchange energy = -9.031723952362
- Correlation energy = -0.328328416551
- Nuclear repulsion energy = 9.141054168247
-
- Numeric. integr. density = 10.000000231088
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886357D+01 Symmetry=a1
- MO Center= 1.5D-18, -2.2D-20, -6.5D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552149 1 O s 2 0.467292 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.400739D-01 Symmetry=a1
- MO Center= -3.2D-17, 1.8D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.537054 1 O s 10 0.421132 1 O s
- 2 -0.185067 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.782817D-01 Symmetry=b1
- MO Center= 9.0D-17, -1.4D-17, 1.6D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.359898 1 O px 3 0.235321 1 O px
- 11 0.228678 1 O px 21 0.182283 2 H s
- 24 -0.182283 3 H s 20 0.158832 2 H s
- 23 -0.158832 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.239483D-01 Symmetry=a1
- MO Center= -8.2D-18, 2.8D-17, -1.6D-01, r^2= 6.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.366691 1 O pz 9 0.362993 1 O pz
- 10 -0.341101 1 O s 5 0.259044 1 O pz
- 6 -0.238438 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.432770D-01 Symmetry=b2
- MO Center= 6.8D-17, 3.9D-21, -5.5D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498189 1 O py 8 0.422822 1 O py
- 4 0.303785 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.617712D-02 Symmetry=a1
- MO Center= -8.0D-15, -4.2D-17, 6.8D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.893108 1 O s 22 -0.732155 2 H s
- 25 -0.732155 3 H s 13 0.287127 1 O pz
- 6 0.197408 1 O s 9 0.180042 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.276359D-02 Symmetry=b1
- MO Center= 9.0D-15, -6.8D-18, 6.3D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.327419 2 H s 25 -1.327419 3 H s
- 11 -0.575945 1 O px 7 -0.237760 1 O px
- 3 -0.175113 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.504070D-01 Symmetry=b1
- MO Center= 3.5D-15, -5.3D-18, 1.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.328908 2 H s 24 -1.328908 3 H s
- 22 -1.052430 2 H s 25 1.052430 3 H s
- 11 -0.849570 1 O px 7 -0.195372 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.919035D-01 Symmetry=a1
- MO Center= -3.8D-15, -2.4D-17, 5.8D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.574277 2 H s 24 1.574277 3 H s
- 10 -0.923745 1 O s 13 -0.804144 1 O pz
- 22 -0.727763 2 H s 25 -0.727763 3 H s
- 9 -0.216136 1 O pz 6 -0.159278 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.368368D-01 Symmetry=b2
- MO Center= -7.4D-18, -3.0D-22, -6.5D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120990 1 O py 8 -0.805406 1 O py
- 4 -0.273309 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.526955D-01 Symmetry=a1
- MO Center= 7.0D-17, -2.7D-17, -4.0D-01, r^2= 1.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.416773 1 O pz 9 -0.779645 1 O pz
- 21 -0.413770 2 H s 24 -0.413770 3 H s
- 10 0.287178 1 O s 5 -0.246543 1 O pz
- 6 0.212840 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.662519D-01 Symmetry=b1
- MO Center= -5.9D-17, 3.2D-31, -9.1D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.762563 1 O px 7 -0.837224 1 O px
- 22 -0.774417 2 H s 25 0.774417 3 H s
- 21 -0.277954 2 H s 24 0.277954 3 H s
- 3 -0.256386 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.033844D+00 Symmetry=a1
- MO Center= -5.8D-16, -2.0D-21, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.124610 1 O s 6 -1.439072 1 O s
- 13 0.897048 1 O pz 21 -0.741052 2 H s
- 24 -0.741052 3 H s 22 -0.368911 2 H s
- 25 -0.368911 3 H s 14 -0.253810 1 O dxx
- 19 -0.216989 1 O dzz 17 -0.179254 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 1.993161D+00 Symmetry=b1
- MO Center= 5.0D-15, -2.4D-17, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.646926 2 H s 24 -1.646926 3 H s
- 20 -0.904310 2 H s 23 0.904310 3 H s
- 22 -0.793014 2 H s 25 0.793014 3 H s
- 16 -0.709754 1 O dxz 11 -0.432786 1 O px
- 3 0.157395 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.051346D+00 Symmetry=a1
- MO Center= -6.8D-15, 9.1D-18, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.687543 2 H s 24 1.687543 3 H s
- 20 -0.976448 2 H s 23 -0.976448 3 H s
- 10 -0.650475 1 O s 22 -0.514130 2 H s
- 25 -0.514130 3 H s 13 -0.493909 1 O pz
- 14 -0.332983 1 O dxx 17 0.207865 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00153629
-
- moments of inertia (a.u.)
- ------------------
- 2.250665754918 0.000000000000 0.000000000000
- 0.000000000000 6.391496542812 0.000000000000
- 0.000000000000 0.000000000000 4.140830787894
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.887419 -0.057820 -0.057820 1.003058
-
- 2 2 0 0 -3.213338 -3.661009 -3.661009 4.108680
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 0.000000 0.000000 0.000000 0.000000
- 2 0 2 0 -5.458622 -2.729311 -2.729311 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.380088 -3.246196 -3.246196 2.112304
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.123954 0.000000 0.000000 0.005355
- 2 H 1.433297 0.000000 0.997343 -0.007114 0.000000 -0.002678
- 3 H -1.433297 0.000000 0.997343 0.007114 0.000000 -0.002678
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 1 -76.43609119 -6.7D-03 0.00725 0.00606 0.07309 0.14394 1.0
-
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96299 -0.00725
- 2 Stretch 1 3 0.96299 -0.00725
- 3 Bend 2 1 3 103.92643 -0.00219
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 1.0
- Time prior to 1st pass: 1.0
-
- Kinetic energy = 76.283049123314
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4360951811 -8.55D+01 7.11D-04 8.64D-04 1.0
-
- Kinetic energy = 76.203573797121
-
- d= 0,ls=0.0,diis 2 -76.4361246164 -2.94D-05 5.28D-04 6.74D-04 1.1
-
- Kinetic energy = 76.277316544264
-
- d= 0,ls=0.0,diis 3 -76.4361672026 -4.26D-05 1.83D-04 1.47D-04 1.1
-
- Kinetic energy = 76.253201299014
-
- d= 0,ls=0.0,diis 4 -76.4361787026 -1.15D-05 1.59D-05 7.92D-07 1.1
-
- Kinetic energy = 76.254076602436
-
- d= 0,ls=0.0,diis 5 -76.4361787618 -5.92D-08 1.53D-06 6.51D-09 1.2
-
-
- Total DFT energy = -76.436178761780
- One electron energy = -122.855090686315
- Coulomb energy = 46.739242126155
- Exchange energy = -9.021206541888
- Correlation energy = -0.327799018772
- Nuclear repulsion energy = 9.028675359040
-
- Numeric. integr. density = 10.000001325641
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886478D+01 Symmetry=a1
- MO Center= -5.5D-18, 9.0D-21, -6.4D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552155 1 O s 2 0.467303 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.341773D-01 Symmetry=a1
- MO Center= 4.4D-17, -1.6D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538778 1 O s 10 0.424697 1 O s
- 2 -0.185656 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.766248D-01 Symmetry=b1
- MO Center= 4.2D-17, -1.2D-17, 1.7D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.358479 1 O px 3 0.234173 1 O px
- 11 0.229520 1 O px 21 0.182915 2 H s
- 24 -0.182915 3 H s 20 0.158076 2 H s
- 23 -0.158076 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.209144D-01 Symmetry=a1
- MO Center= 1.3D-17, 1.3D-17, -1.6D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.370031 1 O pz 9 0.363118 1 O pz
- 10 -0.335615 1 O s 5 0.259392 1 O pz
- 6 -0.235408 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.422224D-01 Symmetry=b2
- MO Center= 5.7D-17, -7.3D-22, -5.4D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498409 1 O py 8 0.422465 1 O py
- 4 0.304028 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.379279D-02 Symmetry=a1
- MO Center= 1.2D-14, -4.5D-17, 6.7D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.889799 1 O s 22 -0.724981 2 H s
- 25 -0.724981 3 H s 13 0.293427 1 O pz
- 6 0.199053 1 O s 9 0.182164 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 8.989835D-02 Symmetry=b1
- MO Center= -1.1D-14, -2.5D-32, 6.3D-01, r^2= 3.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.294495 2 H s 25 -1.294495 3 H s
- 11 -0.579545 1 O px 7 -0.241028 1 O px
- 3 -0.177605 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.475741D-01 Symmetry=b1
- MO Center= -8.9D-16, 0.0D+00, 1.8D-01, r^2= 2.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.316878 2 H s 24 -1.316878 3 H s
- 22 -1.063674 2 H s 25 1.063674 3 H s
- 11 -0.829783 1 O px 7 -0.195865 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.816205D-01 Symmetry=a1
- MO Center= 7.6D-16, -1.7D-17, 5.9D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.528999 2 H s 24 1.528999 3 H s
- 10 -0.845333 1 O s 13 -0.760275 1 O pz
- 22 -0.737462 2 H s 25 -0.737462 3 H s
- 9 -0.208456 1 O pz 6 -0.156254 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.371605D-01 Symmetry=b2
- MO Center= 9.2D-18, 4.1D-21, -6.4D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120904 1 O py 8 -0.805352 1 O py
- 4 -0.273429 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.531442D-01 Symmetry=a1
- MO Center= 3.3D-16, 7.9D-18, -3.9D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.397752 1 O pz 9 -0.781592 1 O pz
- 21 -0.396025 2 H s 24 -0.396025 3 H s
- 10 0.255467 1 O s 5 -0.247883 1 O pz
- 6 0.213101 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.655674D-01 Symmetry=b1
- MO Center= 1.3D-15, -1.1D-18, -9.8D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.772511 1 O px 7 -0.837334 1 O px
- 22 -0.743467 2 H s 25 0.743467 3 H s
- 21 -0.299552 2 H s 24 0.299552 3 H s
- 3 -0.255877 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.031682D+00 Symmetry=a1
- MO Center= -2.3D-15, 1.4D-17, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.073332 1 O s 6 -1.435587 1 O s
- 13 0.867664 1 O pz 21 -0.719861 2 H s
- 24 -0.719861 3 H s 22 -0.364989 2 H s
- 25 -0.364989 3 H s 14 -0.252901 1 O dxx
- 19 -0.215026 1 O dzz 17 -0.179878 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.004395D+00 Symmetry=b1
- MO Center= -2.2D-16, -4.3D-32, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.639102 2 H s 24 -1.639102 3 H s
- 20 -0.910294 2 H s 23 0.910294 3 H s
- 22 -0.793884 2 H s 25 0.793884 3 H s
- 16 -0.711930 1 O dxz 11 -0.416506 1 O px
- 3 0.155995 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.047148D+00 Symmetry=a1
- MO Center= -7.8D-16, 8.7D-23, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.674277 2 H s 24 1.674277 3 H s
- 20 -0.979012 2 H s 23 -0.979012 3 H s
- 10 -0.597950 1 O s 22 -0.521277 2 H s
- 25 -0.521277 3 H s 13 -0.466032 1 O pz
- 14 -0.339017 1 O dxx 17 0.201063 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00344348
-
- moments of inertia (a.u.)
- ------------------
- 2.236885719831 0.000000000000 0.000000000000
- 0.000000000000 6.555747211954 0.000000000000
- 0.000000000000 0.000000000000 4.318861492123
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.878403 -0.070350 -0.070350 1.019102
-
- 2 2 0 0 -3.157469 -3.721399 -3.721399 4.285329
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.476746 -2.738373 -2.738373 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.409719 -3.256475 -3.256475 2.103231
-
-
- Parallel integral file used 1 records with 0 large values
-
- Line search:
- step= 1.00 grad=-4.2D-04 hess= 3.3D-04 energy= -76.436179 mode=downhill
- new step= 0.63 predicted energy= -76.436223
-
- --------
- Step 2
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06484821
- 2 H 1.0000 0.76867812 0.00000000 0.52739885
- 3 H 1.0000 -0.76867812 0.00000000 0.52739885
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0695593670
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0129158389
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 1.2
- Time prior to 1st pass: 1.2
-
- Kinetic energy = 76.258198126760
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4362106235 -8.55D+01 2.59D-04 1.15D-04 1.2
-
- Kinetic energy = 76.287179053749
-
- d= 0,ls=0.0,diis 2 -76.4362145678 -3.94D-06 1.91D-04 8.97D-05 1.3
-
- Kinetic energy = 76.260366413439
-
- d= 0,ls=0.0,diis 3 -76.4362202618 -5.69D-06 6.62D-05 1.91D-05 1.3
-
- Kinetic energy = 76.269064671577
-
- d= 0,ls=0.0,diis 4 -76.4362217488 -1.49D-06 5.89D-06 1.07D-07 1.3
-
- Kinetic energy = 76.268735968138
-
- d= 0,ls=0.0,diis 5 -76.4362217568 -8.00D-09 5.74D-07 9.30D-10 1.4
-
-
- Total DFT energy = -76.436221756789
- One electron energy = -122.926349028256
- Coulomb energy = 46.773570262931
- Exchange energy = -9.025010380673
- Correlation energy = -0.327991977832
- Nuclear repulsion energy = 9.069559367041
-
- Numeric. integr. density = 10.000000924994
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886435D+01 Symmetry=a1
- MO Center= -7.9D-18, -3.0D-21, -6.5D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552153 1 O s 2 0.467299 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.363150D-01 Symmetry=a1
- MO Center= 1.7D-17, 1.3D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538148 1 O s 10 0.423411 1 O s
- 2 -0.185441 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.772398D-01 Symmetry=b1
- MO Center= 1.4D-17, -7.3D-17, 1.7D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.359002 1 O px 3 0.234591 1 O px
- 11 0.229205 1 O px 21 0.182677 2 H s
- 24 -0.182677 3 H s 20 0.158356 2 H s
- 23 -0.158356 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.220245D-01 Symmetry=a1
- MO Center= 4.3D-17, 2.5D-17, -1.6D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.368837 1 O pz 9 0.363074 1 O pz
- 10 -0.337584 1 O s 5 0.259265 1 O pz
- 6 -0.236519 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.426083D-01 Symmetry=b2
- MO Center= 2.7D-18, -5.1D-23, -5.4D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498332 1 O py 8 0.422593 1 O py
- 4 0.303939 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.468674D-02 Symmetry=a1
- MO Center= -1.7D-16, 4.9D-24, 6.7D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.891086 1 O s 22 -0.727683 2 H s
- 25 -0.727683 3 H s 13 0.291155 1 O pz
- 6 0.198443 1 O s 9 0.181388 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.095263D-02 Symmetry=b1
- MO Center= -2.2D-16, -7.7D-34, 6.3D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.306433 2 H s 25 -1.306433 3 H s
- 11 -0.578249 1 O px 7 -0.239838 1 O px
- 3 -0.176692 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.485904D-01 Symmetry=b1
- MO Center= 0.0D+00, 2.8D-32, 1.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.321195 2 H s 24 -1.321195 3 H s
- 22 -1.059613 2 H s 25 1.059613 3 H s
- 11 -0.837026 1 O px 7 -0.195688 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.853738D-01 Symmetry=a1
- MO Center= -5.7D-16, 1.7D-17, 5.9D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.545379 2 H s 24 1.545379 3 H s
- 10 -0.873686 1 O s 13 -0.776159 1 O pz
- 22 -0.733872 2 H s 25 -0.733872 3 H s
- 9 -0.211266 1 O pz 6 -0.157397 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.370398D-01 Symmetry=b2
- MO Center= -1.5D-17, -1.2D-21, -6.4D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120934 1 O py 8 -0.805373 1 O py
- 4 -0.273386 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.529857D-01 Symmetry=a1
- MO Center= -2.9D-16, 7.1D-18, -4.0D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.404577 1 O pz 9 -0.780897 1 O pz
- 21 -0.402396 2 H s 24 -0.402396 3 H s
- 10 0.266757 1 O s 5 -0.247396 1 O pz
- 6 0.213070 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.657953D-01 Symmetry=b1
- MO Center= 4.6D-16, -1.2D-32, -9.6D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.768876 1 O px 7 -0.837297 1 O px
- 22 -0.754743 2 H s 25 0.754743 3 H s
- 21 -0.291632 2 H s 24 0.291632 3 H s
- 3 -0.256066 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.032492D+00 Symmetry=a1
- MO Center= 4.2D-16, -7.1D-19, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.091949 1 O s 6 -1.436869 1 O s
- 13 0.878415 1 O pz 21 -0.727570 2 H s
- 24 -0.727570 3 H s 22 -0.366403 2 H s
- 25 -0.366403 3 H s 14 -0.253257 1 O dxx
- 19 -0.215738 1 O dzz 17 -0.179651 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.000213D+00 Symmetry=b1
- MO Center= 3.9D-14, 3.7D-17, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.641899 2 H s 24 -1.641899 3 H s
- 20 -0.908054 2 H s 23 0.908054 3 H s
- 22 -0.793582 2 H s 25 0.793582 3 H s
- 16 -0.711252 1 O dxz 11 -0.422459 1 O px
- 3 0.156540 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.048505D+00 Symmetry=a1
- MO Center= -3.8D-14, 9.1D-24, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.679084 2 H s 24 1.679084 3 H s
- 20 -0.978056 2 H s 23 -0.978056 3 H s
- 10 -0.616955 1 O s 22 -0.518694 2 H s
- 25 -0.518694 3 H s 13 -0.476132 1 O pz
- 14 -0.336839 1 O dxx 17 0.203495 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00270809
-
- moments of inertia (a.u.)
- ------------------
- 2.242194125664 0.000000000000 0.000000000000
- 0.000000000000 6.495257333379 0.000000000000
- 0.000000000000 0.000000000000 4.253063207715
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 0.000000 0.000000 0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.881756 -0.065580 -0.065580 1.012916
-
- 2 2 0 0 -3.178109 -3.699075 -3.699075 4.220041
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.470115 -2.735057 -2.735057 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.398870 -3.252794 -3.252794 2.106719
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.122545 0.000000 0.000000 -0.000759
- 2 H 1.452591 0.000000 0.996639 0.000052 0.000000 0.000380
- 3 H -1.452591 0.000000 0.996639 -0.000052 0.000000 0.000380
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 2 -76.43622176 -1.3D-04 0.00027 0.00027 0.00914 0.01934 1.5
- ok ok
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.97037 0.00027
- 2 Stretch 1 3 0.97037 0.00027
- 3 Bend 2 1 3 104.77331 -0.00026
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-WATER 6-311G* meta-GGA XC geometry
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 1.5
- Time prior to 1st pass: 1.5
-
- Kinetic energy = 76.269244971828
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 222096
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1184419
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777670
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.4362222033 -8.55D+01 9.53D-05 3.37D-06 1.5
-
- Kinetic energy = 76.272078076846
-
- d= 0,ls=0.0,diis 2 -76.4362225940 -3.91D-07 3.28D-05 1.59D-06 1.6
-
- Kinetic energy = 76.267794817205
-
- d= 0,ls=0.0,diis 3 -76.4362226556 -6.17D-08 1.30D-05 9.63D-07 1.6
-
- Kinetic energy = 76.269675766810
-
- d= 0,ls=0.0,diis 4 -76.4362227303 -7.47D-08 8.13D-07 1.68D-09 1.6
-
-
- Total DFT energy = -76.436222730346
- One electron energy = -122.932825886999
- Coulomb energy = 46.777143343671
- Exchange energy = -9.025350028114
- Correlation energy = -0.328011571936
- Nuclear repulsion energy = 9.072821413032
-
- Numeric. integr. density = 10.000000948150
-
- Total iterative time = 0.2s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1
- MO Center= 2.0D-17, -2.1D-19, -6.4D-02, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552153 1 O s 2 0.467298 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.363247D-01 Symmetry=a1
- MO Center= -3.1D-17, 3.5D-17, 1.5D-01, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538187 1 O s 10 0.423352 1 O s
- 2 -0.185453 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.776531D-01 Symmetry=b1
- MO Center= 0.0D+00, -3.1D-35, 1.7D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.358998 1 O px 3 0.234569 1 O px
- 11 0.229000 1 O px 21 0.182584 2 H s
- 24 -0.182584 3 H s 20 0.158442 2 H s
- 23 -0.158442 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.216870D-01 Symmetry=a1
- MO Center= -9.5D-18, -1.5D-33, -1.6D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.369361 1 O pz 9 0.363237 1 O pz
- 10 -0.337122 1 O s 5 0.259403 1 O pz
- 6 -0.236218 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.425772D-01 Symmetry=b2
- MO Center= 6.8D-17, 1.5D-21, -5.4D-02, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498362 1 O py 8 0.422580 1 O py
- 4 0.303920 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.481390D-02 Symmetry=a1
- MO Center= 6.1D-16, 1.9D-17, 6.7D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.891905 1 O s 22 -0.727985 2 H s
- 25 -0.727985 3 H s 13 0.290735 1 O pz
- 6 0.198594 1 O s 9 0.181075 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.106942D-02 Symmetry=b1
- MO Center= -7.8D-16, -9.2D-33, 6.3D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.306741 2 H s 25 -1.306741 3 H s
- 11 -0.578097 1 O px 7 -0.239640 1 O px
- 3 -0.176528 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.490911D-01 Symmetry=b1
- MO Center= 5.4D-15, -2.9D-17, 1.8D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.323078 2 H s 24 -1.323078 3 H s
- 22 -1.057732 2 H s 25 1.057732 3 H s
- 11 -0.840216 1 O px 7 -0.196033 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.851863D-01 Symmetry=a1
- MO Center= -6.3D-15, -8.5D-22, 5.9D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.545091 2 H s 24 1.545091 3 H s
- 10 -0.875283 1 O s 13 -0.775549 1 O pz
- 22 -0.733239 2 H s 25 -0.733239 3 H s
- 9 -0.210498 1 O pz 6 -0.157284 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.370693D-01 Symmetry=b2
- MO Center= 3.1D-19, 6.5D-22, -6.3D-02, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120923 1 O py 8 -0.805396 1 O py
- 4 -0.273386 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.528595D-01 Symmetry=a1
- MO Center= -2.0D-17, -1.9D-17, -3.9D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.403458 1 O pz 9 -0.781214 1 O pz
- 21 -0.400737 2 H s 24 -0.400737 3 H s
- 10 0.268184 1 O s 5 -0.247600 1 O pz
- 6 0.211486 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.658656D-01 Symmetry=b1
- MO Center= 5.6D-16, -1.4D-18, -9.5D-02, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.770499 1 O px 7 -0.837371 1 O px
- 22 -0.754789 2 H s 25 0.754789 3 H s
- 21 -0.292511 2 H s 24 0.292511 3 H s
- 3 -0.256025 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.032415D+00 Symmetry=a1
- MO Center= 5.8D-16, -1.2D-17, 2.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.090960 1 O s 6 -1.437073 1 O s
- 13 0.874308 1 O pz 21 -0.724870 2 H s
- 24 -0.724870 3 H s 22 -0.367535 2 H s
- 25 -0.367535 3 H s 14 -0.253314 1 O dxx
- 19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1
- MO Center= -1.9D-14, 1.1D-17, 4.4D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.642070 2 H s 24 -1.642070 3 H s
- 20 -0.907926 2 H s 23 0.907926 3 H s
- 22 -0.792821 2 H s 25 0.792821 3 H s
- 16 -0.711183 1 O dxz 11 -0.423992 1 O px
- 3 0.156905 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1
- MO Center= 1.8D-14, 2.4D-22, 5.2D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.679273 2 H s 24 1.679273 3 H s
- 20 -0.977675 2 H s 23 -0.977675 3 H s
- 10 -0.618732 1 O s 22 -0.518399 2 H s
- 25 -0.518399 3 H s 13 -0.475912 1 O pz
- 14 -0.337735 1 O dxx 17 0.203346 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = 0.00415300
-
- moments of inertia (a.u.)
- ------------------
- 2.231770022548 0.000000000000 0.000000000000
- 0.000000000000 6.491112067909 0.000000000000
- 0.000000000000 0.000000000000 4.259342045361
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.880768 -0.072151 -0.072151 1.025071
-
- 2 2 0 0 -3.172559 -3.699415 -3.699415 4.226271
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.469619 -2.734809 -2.734809 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.400194 -3.250036 -3.250036 2.099879
-
-
- Parallel integral file used 1 records with 0 large values
-
- Line search:
- step= 1.00 grad=-1.9D-06 hess= 8.9D-07 energy= -76.436223 mode=accept
- new step= 1.00 predicted energy= -76.436223
-
- --------
- Step 3
- --------
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06392934
- 2 H 1.0000 0.76924532 0.00000000 0.52693942
- 3 H 1.0000 -0.76924532 0.00000000 0.52693942
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0728214130
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0250706909
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
-
- The DFT is already converged
-
- Total DFT energy = -76.436222730346
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.120809 0.000000 0.000000 -0.000037
- 2 H 1.453663 0.000000 0.995771 0.000006 0.000000 0.000018
- 3 H -1.453663 0.000000 0.995771 -0.000006 0.000000 0.000018
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 3 -76.43622273 -9.7D-07 0.00002 0.00001 0.00087 0.00174 1.8
- ok ok ok ok
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96998 0.00002
- 2 Stretch 1 3 0.96998 0.00002
- 3 Bend 2 1 3 104.94320 -0.00001
-
-
- ----------------------
- Optimization converged
- ----------------------
-
-
- Step Energy Delta E Gmax Grms Xrms Xmax Walltime
- ---- ---------------- -------- -------- -------- -------- -------- --------
-@ 3 -76.43622273 -9.7D-07 0.00002 0.00001 0.00087 0.00174 1.8
- ok ok ok ok
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Gradient
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96998 0.00002
- 2 Stretch 1 3 0.96998 0.00002
- 3 Bend 2 1 3 104.94320 -0.00001
-
-
-
- Geometry "geometry" -> "geometry"
- ---------------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.06392934
- 2 H 1.0000 0.76924532 0.00000000 0.52693942
- 3 H 1.0000 -0.76924532 0.00000000 0.52693942
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0728214130
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 1.0250706909
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
- Final and change from initial internal coordinates
- --------------------------------------------------
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value Change
- ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
- 1 Stretch 1 2 0.96998 -0.03002
- 2 Stretch 1 3 0.96998 -0.03002
- 3 Bend 2 1 3 104.94320 14.94320
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.83300 | 0.96998
- 3 H | 1 O | 1.83300 | 0.96998
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 104.94
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
-
- Task times cpu: 1.7s wall: 1.8s
- Summary of allocated global arrays
------------------------------------
- No active global arrays
-
-
-
- GA Statistics for process 0
- ------------------------------
-
- create destroy get put acc scatter gather read&inc
-calls: 1042 1042 5.00e+04 7390 1.00e+04 0 0 2706
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total: 1.72e+07 4.94e+06 8.13e+06 0.00e+00 0.00e+00 2.16e+04
-bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 195000 bytes
-MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
-MA usage statistics:
-
- allocation statistics:
- heap stack
- ---- -----
- current number of blocks 0 0
- maximum number of blocks 25 55
- current total bytes 0 0
- maximum total bytes 2636216 22510904
- maximum total K-bytes 2637 22511
- maximum total M-bytes 3 23
-
-
- NWChem Input Module
- -------------------
-
-
-
-
-
- CITATION
- --------
- Please cite the following reference when publishing
- results obtained with NWChem:
-
- M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
- T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
- E. Apra, T.L. Windus, W.A. de Jong
- "NWChem: a comprehensive and scalable open-source
- solution for large scale molecular simulations"
- Comput. Phys. Commun. 181, 1477 (2010)
- doi:10.1016/j.cpc.2010.04.018
-
- AUTHORS
- -------
- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
- T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
- J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
- S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
- V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
- A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
- J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
- J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
- V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
- L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
- L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
- K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
- J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
- M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
- J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
- R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
- K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
- A. T. Wong, Z. Zhang.
-
- Total times cpu: 1.7s wall: 1.8s
diff --git a/tests/data/parsers/nwchem/single_point/input.b b/tests/data/parsers/nwchem/single_point/input.b
deleted file mode 100644
index 489efd01927811b3e7d9c26683d516910d8d8726..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.b and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.b^-1 b/tests/data/parsers/nwchem/single_point/input.b^-1
deleted file mode 100644
index cb2eef4ba82f144408c4c4be2a3e263a4bcfa8b0..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.b^-1 and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.c b/tests/data/parsers/nwchem/single_point/input.c
deleted file mode 100644
index 9018360d65a49dda333511f8531383512fceb991..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.c and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.db b/tests/data/parsers/nwchem/single_point/input.db
deleted file mode 100644
index fcae848aacc0a5a9731d01ab6c849118721d6a7a..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.db and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.gridpts.0 b/tests/data/parsers/nwchem/single_point/input.gridpts.0
deleted file mode 100644
index 2784a14b884d07b6fb3244a3794af0c732c0c59d..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.gridpts.0 and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.movecs b/tests/data/parsers/nwchem/single_point/input.movecs
deleted file mode 100644
index 9cc91324575cd01737f2901da7b7dac7ab95c52a..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.movecs and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.nw b/tests/data/parsers/nwchem/single_point/input.nw
deleted file mode 100644
index 19f35ea987bed6923d42784fb69dedce9a589832..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/single_point/input.nw
+++ /dev/null
@@ -1,18 +0,0 @@
-title "WATER 6-311G* meta-GGA XC geometry"
-echo
-geometry units angstroms
- O 0.00000000 0.00000000 -0.06392934
- H 0.76924532 0.00000000 0.52693942
- H -0.76924532 0.00000000 0.52693942
-end
-basis
- H library 6-311G*
- O library 6-311G*
-end
-dft
- iterations 50
- print kinetic_energy
- xc xtpss03 ctpss03
- decomp
-end
-task dft gradient
diff --git a/tests/data/parsers/nwchem/single_point/input.p b/tests/data/parsers/nwchem/single_point/input.p
deleted file mode 100644
index 9c6e6abd7b8b531a0fc326b81f1070c6db3308df..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.p and /dev/null differ
diff --git a/tests/data/parsers/nwchem/single_point/input.zmat b/tests/data/parsers/nwchem/single_point/input.zmat
deleted file mode 100644
index 328dcace281d00a0511de31321f367da587369b4..0000000000000000000000000000000000000000
Binary files a/tests/data/parsers/nwchem/single_point/input.zmat and /dev/null differ
diff --git a/tests/data/parsers/nwchem/sp_output.out b/tests/data/parsers/nwchem/sp_output.out
deleted file mode 100644
index 182b28d07b00f7966d5002723f5ee334ddc90a8e..0000000000000000000000000000000000000000
--- a/tests/data/parsers/nwchem/sp_output.out
+++ /dev/null
@@ -1,773 +0,0 @@
- argument 1 = input.nw
-
-
-
-============================== echo of input deck ==============================
-title "WATER 6-311G* meta-GGA XC geometry"
-echo
-geometry units angstroms
- O 0.00000000 0.00000000 -0.06392934
- H 0.76924532 0.00000000 0.52693942
- H -0.76924532 0.00000000 0.52693942
-end
-basis
- H library 6-311G*
- O library 6-311G*
-end
-dft
- iterations 50
- print kinetic_energy
- xc xtpss03 ctpss03
- decomp
-end
-task dft gradient
-================================================================================
-
-
-
-
-
-
- Northwest Computational Chemistry Package (NWChem) 6.6
- ------------------------------------------------------
-
-
- Environmental Molecular Sciences Laboratory
- Pacific Northwest National Laboratory
- Richland, WA 99352
-
- Copyright (c) 1994-2015
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
-
- NWChem is an open-source computational chemistry package
- distributed under the terms of the
- Educational Community License (ECL) 2.0
- A copy of the license is included with this distribution
- in the LICENSE.TXT file
-
- ACKNOWLEDGMENT
- --------------
-
- This software and its documentation were developed at the
- EMSL at Pacific Northwest National Laboratory, a multiprogram
- national laboratory, operated for the U.S. Department of Energy
- by Battelle under Contract Number DE-AC05-76RL01830. Support
- for this work was provided by the Department of Energy Office
- of Biological and Environmental Research, Office of Basic
- Energy Sciences, and the Office of Advanced Scientific Computing.
-
-
- Job information
- ---------------
-
- hostname = lenovo700
- program = nwchem
- date = Fri Aug 19 10:18:16 2016
-
- compiled = Mon_Feb_15_08:24:17_2016
- source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
- nwchem branch = 6.6
- nwchem revision = 27746
- ga revision = 10594
- input = input.nw
- prefix = input.
- data base = ./input.db
- status = startup
- nproc = 1
- time left = -1s
-
-
-
- Memory information
- ------------------
-
- heap = 13107200 doubles = 100.0 Mbytes
- stack = 13107197 doubles = 100.0 Mbytes
- global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
- total = 52428797 doubles = 400.0 Mbytes
- verify = yes
- hardfail = no
-
-
- Directory information
- ---------------------
-
- 0 permanent = .
- 0 scratch = .
-
-
-
-
- NWChem Input Module
- -------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
- ----------------------------------
-
- Scaling coordinates for geometry "geometry" by 1.889725989
- (inverse scale = 0.529177249)
-
- C2V symmetry detected
-
- ------
- auto-z
- ------
-
-
- Geometry "geometry" -> ""
- -------------------------
-
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
-
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 O 8.0000 0.00000000 0.00000000 -0.11817375
- 2 H 1.0000 0.76924532 0.00000000 0.47269501
- 3 H 1.0000 -0.76924532 0.00000000 0.47269501
-
- Atomic Mass
- -----------
-
- O 15.994910
- H 1.007825
-
-
- Effective nuclear repulsion energy (a.u.) 9.0728214087
-
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
-
- Symmetry information
- --------------------
-
- Group name C2v
- Group number 16
- Group order 4
- No. of unique centers 2
-
- Symmetry unique atoms
-
- 1 2
-
-
-
- Z-matrix (autoz)
- --------
-
- Units are Angstrom for bonds and degrees for angles
-
- Type Name I J K L M Value
- ----------- -------- ----- ----- ----- ----- ----- ----------
- 1 Stretch 1 2 0.96998
- 2 Stretch 1 3 0.96998
- 3 Bend 2 1 3 104.94320
-
-
- XYZ format geometry
- -------------------
- 3
- geometry
- O 0.00000000 0.00000000 -0.11817375
- H 0.76924532 0.00000000 0.47269501
- H -0.76924532 0.00000000 0.47269501
-
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 H | 1 O | 1.83300 | 0.96998
- 3 H | 1 O | 1.83300 | 0.96998
- ------------------------------------------------------------------------------
- number of included internuclear distances: 2
- ==============================================================================
-
-
-
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 H | 1 O | 3 H | 104.94
- ------------------------------------------------------------------------------
- number of included internuclear angles: 1
- ==============================================================================
-
-
-
- library name resolved from: .nwchemrc
- library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
-
- Basis "ao basis" -> "" (cartesian)
- -----
- H (Hydrogen)
- ------------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 3.38650000E+01 0.025494
- 1 S 5.09479000E+00 0.190373
- 1 S 1.15879000E+00 0.852161
-
- 2 S 3.25840000E-01 1.000000
-
- 3 S 1.02741000E-01 1.000000
-
- O (Oxygen)
- ----------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 8.58850000E+03 0.001895
- 1 S 1.29723000E+03 0.014386
- 1 S 2.99296000E+02 0.070732
- 1 S 8.73771000E+01 0.240001
- 1 S 2.56789000E+01 0.594797
- 1 S 3.74004000E+00 0.280802
-
- 2 S 4.21175000E+01 0.113889
- 2 S 9.62837000E+00 0.920811
- 2 S 2.85332000E+00 -0.003274
-
- 3 P 4.21175000E+01 0.036511
- 3 P 9.62837000E+00 0.237153
- 3 P 2.85332000E+00 0.819702
-
- 4 S 9.05661000E-01 1.000000
-
- 5 P 9.05661000E-01 1.000000
-
- 6 S 2.55611000E-01 1.000000
-
- 7 P 2.55611000E-01 1.000000
-
- 8 D 1.29200000E+00 1.000000
-
-
-
- Summary of "ao basis" -> "" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
-
- NWChem DFT Module
- -----------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- H 6-311G* 3 3 3s
- O 6-311G* 8 19 4s3p1d
-
-
- Symmetry analysis of basis
- --------------------------
-
- a1 13
- a2 1
- b1 7
- b2 4
-
- Caching 1-el integrals
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
- Superposition of Atomic Density Guess
- -------------------------------------
-
- Sum of atomic energies: -75.77574266
-
- Non-variational initial energy
- ------------------------------
-
- Total energy = -75.913869
- 1-e energy = -121.577764
- 2-e energy = 36.591074
- HOMO = -0.469512
- LUMO = 0.068941
-
-
- Symmetry analysis of molecular orbitals - initial
- -------------------------------------------------
-
- Numbering of irreducible representations:
-
- 1 a1 2 a2 3 b1 4 b2
-
- Orbital symmetries:
-
- 1 a1 2 a1 3 b1 4 a1 5 b2
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 b1 15 a1
-
- Time after variat. SCF: 0.1
- Time prior to 1st pass: 0.1
-
- Kinetic energy = 76.830992466928
-
-
- #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./input.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
- Max. records in memory = 2 Max. records in file = 221881
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./input.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
- Max. records in memory = 16 Max. recs in file = 1183274
-
-
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 12.78 12777696
- Stack Space remaining (MW): 13.11 13106916
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d= 0,ls=0.0,diis 1 -76.3916403957 -8.55D+01 2.98D-02 4.75D-01 0.1
-
- Kinetic energy = 74.659457405067
-
- d= 0,ls=0.0,diis 2 -76.3666732282 2.50D-02 1.73D-02 7.89D-01 0.2
-
- Kinetic energy = 76.615658879436
-
- d= 0,ls=0.0,diis 3 -76.4341314252 -6.75D-02 2.25D-03 2.89D-02 0.2
-
- Kinetic energy = 76.266315796292
-
- d= 0,ls=0.0,diis 4 -76.4362052489 -2.07D-03 2.62D-04 2.32D-04 0.2
-
- Kinetic energy = 76.272854580222
-
- d= 0,ls=0.0,diis 5 -76.4362223482 -1.71D-05 3.50D-05 3.85D-06 0.3
-
- Kinetic energy = 76.269639449749
-
- d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.3
-
-
- Total DFT energy = -76.436222730188
- One electron energy = -122.932791189737
- Coulomb energy = 46.777104445041
- Exchange energy = -9.025345841743
- Correlation energy = -0.328011552453
- Nuclear repulsion energy = 9.072821408703
-
- Numeric. integr. density = 10.000000948145
-
- Total iterative time = 0.3s
-
-
-
- Occupations of the irreducible representations
- ----------------------------------------------
-
- irrep alpha beta
- -------- -------- --------
- a1 3.0 3.0
- a2 0.0 0.0
- b1 1.0 1.0
- b2 1.0 1.0
-
-
- DFT Final Molecular Orbital Analysis
- ------------------------------------
-
- Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1
- MO Center= 7.4D-18, -1.2D-19, -1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.552153 1 O s 2 0.467298 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.363236D-01 Symmetry=a1
- MO Center= -3.7D-17, 1.5D-17, 9.4D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.538187 1 O s 10 0.423352 1 O s
- 2 -0.185453 1 O s
-
- Vector 3 Occ=2.000000D+00 E=-4.776522D-01 Symmetry=b1
- MO Center= 1.5D-16, -2.1D-17, 1.1D-01, r^2= 8.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 7 0.358998 1 O px 3 0.234569 1 O px
- 11 0.229000 1 O px 21 0.182584 2 H s
- 24 -0.182584 3 H s 20 0.158442 2 H s
- 23 -0.158442 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.216857D-01 Symmetry=a1
- MO Center= 1.8D-17, -5.2D-17, -2.1D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 0.369361 1 O pz 9 0.363237 1 O pz
- 10 -0.337123 1 O s 5 0.259403 1 O pz
- 6 -0.236218 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.425760D-01 Symmetry=b2
- MO Center= 3.6D-18, 1.7D-20, -1.1D-01, r^2= 6.2D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 0.498362 1 O py 8 0.422580 1 O py
- 4 0.303919 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 1.481420D-02 Symmetry=a1
- MO Center= -5.6D-17, -2.1D-21, 6.2D-01, r^2= 3.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 0.891905 1 O s 22 -0.727985 2 H s
- 25 -0.727985 3 H s 13 0.290735 1 O pz
- 6 0.198594 1 O s 9 0.181075 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 9.106974D-02 Symmetry=b1
- MO Center= -4.4D-16, 6.2D-33, 5.7D-01, r^2= 3.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 22 1.306742 2 H s 25 -1.306742 3 H s
- 11 -0.578097 1 O px 7 -0.239639 1 O px
- 3 -0.176528 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 3.490916D-01 Symmetry=b1
- MO Center= 1.7D-16, 6.2D-33, 1.3D-01, r^2= 2.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.323078 2 H s 24 -1.323078 3 H s
- 22 -1.057731 2 H s 25 1.057731 3 H s
- 11 -0.840217 1 O px 7 -0.196033 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 3.851867D-01 Symmetry=a1
- MO Center= 4.3D-16, -9.3D-21, 5.3D-01, r^2= 2.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.545092 2 H s 24 1.545092 3 H s
- 10 -0.875284 1 O s 13 -0.775550 1 O pz
- 22 -0.733239 2 H s 25 -0.733239 3 H s
- 9 -0.210498 1 O pz 6 -0.157284 1 O s
-
- Vector 10 Occ=0.000000D+00 E= 7.370703D-01 Symmetry=b2
- MO Center= 4.4D-18, -6.1D-21, -1.2D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 12 1.120923 1 O py 8 -0.805396 1 O py
- 4 -0.273386 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 7.528604D-01 Symmetry=a1
- MO Center= -5.9D-17, 7.8D-21, -4.5D-01, r^2= 1.3D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 13 1.403458 1 O pz 9 -0.781215 1 O pz
- 21 -0.400737 2 H s 24 -0.400737 3 H s
- 10 0.268186 1 O s 5 -0.247600 1 O pz
- 6 0.211485 1 O s
-
- Vector 12 Occ=0.000000D+00 E= 8.658664D-01 Symmetry=b1
- MO Center= -1.5D-15, 6.1D-19, -1.5D-01, r^2= 1.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.770498 1 O px 7 -0.837371 1 O px
- 22 -0.754789 2 H s 25 0.754789 3 H s
- 21 -0.292510 2 H s 24 0.292510 3 H s
- 3 -0.256025 1 O px
-
- Vector 13 Occ=0.000000D+00 E= 1.032416D+00 Symmetry=a1
- MO Center= 9.0D-16, -8.5D-18, 2.1D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 10 3.090960 1 O s 6 -1.437073 1 O s
- 13 0.874308 1 O pz 21 -0.724870 2 H s
- 24 -0.724870 3 H s 22 -0.367535 2 H s
- 25 -0.367535 3 H s 14 -0.253314 1 O dxx
- 19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
-
- Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1
- MO Center= 1.7D-14, -1.4D-17, 3.9D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.642070 2 H s 24 -1.642070 3 H s
- 20 -0.907926 2 H s 23 0.907926 3 H s
- 22 -0.792821 2 H s 25 0.792821 3 H s
- 16 -0.711182 1 O dxz 11 -0.423992 1 O px
- 3 0.156905 1 O px
-
- Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1
- MO Center= -1.7D-14, 5.8D-22, 4.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 21 1.679273 2 H s 24 1.679273 3 H s
- 20 -0.977675 2 H s 23 -0.977675 3 H s
- 10 -0.618732 1 O s 22 -0.518399 2 H s
- 25 -0.518399 3 H s 13 -0.475912 1 O pz
- 14 -0.337734 1 O dxx 17 0.203345 1 O dyy
-
-
- center of mass
- --------------
- x = 0.00000000 y = 0.00000000 z = -0.09835407
-
- moments of inertia (a.u.)
- ------------------
- 2.231770005306 0.000000000000 0.000000000000
- 0.000000000000 6.491112075258 0.000000000000
- 0.000000000000 0.000000000000 4.259342069952
-
- Multipole analysis of the density
- ---------------------------------
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
-
- 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 1 0 0.000000 0.000000 0.000000 0.000000
- 1 0 0 1 0.880766 0.440383 0.440383 0.000000
-
- 2 2 0 0 -3.172567 -3.699419 -3.699419 4.226271
- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
- 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.469623 -2.734811 -2.734811 0.000000
- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
- 2 0 0 2 -4.580769 -3.287785 -3.287785 1.994802
-
-
- Parallel integral file used 1 records with 0 large values
-
-
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 3
- No. of electrons : 10
- Alpha electrons : 5
- Beta electrons : 5
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: on ; symmetry adaption is: on
- Maximum number of iterations: 50
- AO basis - number of functions: 25
- number of shells: 14
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
-
- XC Information
- --------------
- TPSS metaGGA Exchange Functional 1.000
- TPSS03 metaGGA Correlation Functional 1.000
-
- Grid Information
- ----------------
- Grid used for XC integration: medium
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- O 0.60 49 5.0 434
- H 0.35 45 7.0 434
- Grid pruning is: on
- Number of quadrature shells: 94
- Spatial weights used: Erf1
-
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
-
- Damping( 0%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: start ASAP start
- dE off: 2 iters 50 iters 50 iters
-
-
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
-
-
-
- NWChem DFT Gradient Module
- --------------------------
-
-
- WATER 6-311G* meta-GGA XC geometry
-
-
-
- charge = 0.00
- wavefunction = closed shell
-
- Using symmetry
-
-
- DFT ENERGY GRADIENTS
-
- atom coordinates gradient
- x y z x y z
- 1 O 0.000000 0.000000 -0.223316 0.000000 0.000000 -0.000037
- 2 H 1.453663 0.000000 0.893264 0.000006 0.000000 0.000018
- 3 H -1.453663 0.000000 0.893264 -0.000006 0.000000 0.000018
-
- ----------------------------------------
- | Time | 1-e(secs) | 2-e(secs) |
- ----------------------------------------
- | CPU | 0.00 | 0.04 |
- ----------------------------------------
- | WALL | 0.00 | 0.04 |
- ----------------------------------------
-
- Task times cpu: 0.4s wall: 0.4s
- Summary of allocated global arrays
------------------------------------
- No active global arrays
-
-
-
- GA Statistics for process 0
- ------------------------------
-
- create destroy get put acc scatter gather read&inc
-calls: 210 210 1.11e+04 1477 1964 0 0 570
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total: 3.47e+06 9.88e+05 1.60e+06 0.00e+00 0.00e+00 4.56e+03
-bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 195000 bytes
-MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
-MA usage statistics:
-
- allocation statistics:
- heap stack
- ---- -----
- current number of blocks 0 0
- maximum number of blocks 24 55
- current total bytes 0 0
- maximum total bytes 2636008 22510920
- maximum total K-bytes 2637 22511
- maximum total M-bytes 3 23
-
-
- NWChem Input Module
- -------------------
-
-
-
-
-
- CITATION
- --------
- Please cite the following reference when publishing
- results obtained with NWChem:
-
- M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
- T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
- E. Apra, T.L. Windus, W.A. de Jong
- "NWChem: a comprehensive and scalable open-source
- solution for large scale molecular simulations"
- Comput. Phys. Commun. 181, 1477 (2010)
- doi:10.1016/j.cpc.2010.04.018
-
- AUTHORS
- -------
- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
- T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
- J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
- S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
- V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
- A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
- J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
- J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
- V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
- L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
- L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
- K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
- J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
- M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
- J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
- R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
- K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
- A. T. Wong, Z. Zhang.
-
- Total times cpu: 0.4s wall: 0.4s
diff --git a/tests/data/parsers/vasp.xml b/tests/data/parsers/vasp/vasp.xml
similarity index 100%
rename from tests/data/parsers/vasp.xml
rename to tests/data/parsers/vasp/vasp.xml
diff --git a/tests/data/parsers/wien2k/AlN/AlN_ZB.scf b/tests/data/parsers/wien2k/AlN/AlN_ZB.scf
new file mode 100644
index 0000000000000000000000000000000000000000..db7b7dce2002effc152fc47094935e1331e6e352
--- /dev/null
+++ b/tests/data/parsers/wien2k/AlN/AlN_ZB.scf
@@ -0,0 +1,1374 @@
+
+:LABEL1: Calculations in /home/wph6/DeltaTest4.0/AdditionalWIEN2k/N_F_StillHigher_RMT/AlN_ZB
+:LABEL2: on node15.timewarp at Sat Mar 25 18:35:08 PDT 2017
+:LABEL3: using WIEN2k_14.2 (Release 15/10/2014) in /home/wph6/WIEN2k
+:LABEL4: using the command: run_lapw -cc 0.00001 -ec 0.00001 -p -so
+
+
+ ---------
+:ITE017: 17. ITERATION
+ ---------
+
+:NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL
+ SUBSTANCE: AlN_ZB
+
+ LATTICE = F
+:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE
+:LAT : LATTICE CONSTANTS= 8.27700 8.27700 8.27700 1.571 1.571 1.571
+:VOL : UNIT CELL VOLUME = 141.76189
+ MODE OF CALCULATION IS = RELA
+ NON-SPINPOLARIZED CALCULATION
+:IFFT : FFT-parameters: 64 64 64 Factor: 2.00
+ ATOMNUMBER= 1 Al VCOUL-ZERO = -0.99542E-01
+ ATOMNUMBER= 2 N VCOUL-ZERO = 0.27400E+00
+:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1132030E-01
+:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1132030E-01
+:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.2257065E-03
+:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.2257065E-03
+:DEN : DENSITY INTEGRAL = -283.47301531 (Ry)
+ ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.94714 -0.94714
+ ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
+:VZERO:v0,v0c,v0x -1.64121 -0.94714 -0.69408 v5,v5c,v5x -1.64121 -0.94714 -0.69408
+:VZERY:v0,v0c,v0x -0.79265 0.00000 -0.79265 v5,v5c,v5x -0.79265 0.00000 -0.79265
+:VZERX:v0,v0c,v0x -0.79265 0.00000 -0.79265 v5,v5c,v5x -0.79265 0.00000 -0.79265
+
+ ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Al
+:e__0001: OVERALL ENERGY PARAMETER IS 0.2506
+ OVERALL BASIS SET ON ATOM IS LAPW
+:E0_0001: E( 0)= 0.2506
+ APW+lo
+:E0_0001: E( 0)= -6.9499 E(BOTTOM)= -7.032 E(TOP)= -6.868 1 2 171
+ LOCAL ORBITAL
+:E1_0001: E( 1)= 0.2506
+ APW+lo
+:E1_0001: E( 1)= -4.1308 E(BOTTOM)= -4.257 E(TOP)= -4.004 0 1 169
+ LOCAL ORBITAL
+
+ ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N
+:e__0002: OVERALL ENERGY PARAMETER IS 0.2506
+ OVERALL BASIS SET ON ATOM IS LAPW
+:E0_0002: E( 0)= -1.1600 E(BOTTOM)= -1.942 E(TOP)= -200.000 1 -1 200
+ APW+lo
+:E0_0002: E( 0)= 0.6506
+ LOCAL ORBITAL
+:E1_0002: E( 1)= 0.2506
+ APW+lo
+
+ K= 0.00000 0.00000 0.00000 1
+:RKM : MATRIX SIZE 738LOs: 13 RKM= 9.86 WEIGHT= 1.00 PGR:
+ EIGENVALUES ARE:
+:EIG00001: -6.9312982 -4.0991221 -4.0991221 -4.0991221 -0.6472515
+:EIG00006: 0.4505643 0.4505643 0.4505643 0.7535873 1.3678182
+:EIG00011: 1.3678182 1.3678182 1.7450466 1.7450466 1.8480697
+:EIG00016: 1.8480697 1.8480697 1.9982066 2.3548071 2.9946494
+:EIG00021: 2.9946494 2.9946494 3.7321612 3.7321612 3.7321612
+:EIG00026: 3.8502132 3.8502132 4.1264983 4.1264983 4.1264983
+:EIG00031: 4.8231000 5.0495992 5.0495992 5.0495992 5.3290615
+:EIG00036: 5.3290615 5.3290615 5.3323514 5.3323514 5.6374908
+:EIG00041: 5.6374908 5.6571215 5.8190345 5.8190345 5.8190345
+:EIG00046: 5.9014993 5.9014993 5.9014993 5.9603177 5.9603177
+
+:EIG00051: 5.9603177 6.1526745 6.1526745 6.1526745 6.3786669
+:EIG00056: 6.3786669 6.3786669 6.4758658 6.5723627 6.7400759
+:EIG00061: 6.7400759 6.7400759 8.2832328 8.4750149 8.4750149
+:EIG00066: 8.4750149 8.5231813 8.5231813 9.1923658 9.2640066
+:EIG00071: 9.2640066 9.2640066 9.9069861 9.9069861 9.9763475
+:EIG00076: 9.9763475 9.9763475 10.0552030 10.0552030 10.0552030
+:EIG00081: 10.1847466 10.1847466 10.1847466 10.4038877 10.4038877
+:EIG00086: 10.4140969 10.4140969 10.4140969
+ ********************************************************
+
+:KPT : NUMBER OF K-POINTS: 1661
+ 0.0 0.0 angle (M,z), angle (M,x) deg
+ RELATIVISTIC LOs:
+ on atom 1 e( 1 )= -4.14549999999978
+
+ RELATIVISTIC LOs:
+ on atom 2 e( 1 )= 0.300000000000000
+
+
+ SPIN-ORBIT EIGENVALUES:
+ K= 0.00000 0.00000 0.00000 1
+ MATRIX SIZE= 188 WEIGHT= 1.00
+ EIGENVALUES ARE:
+ -6.9312982 -6.9312982 -4.1206297 -4.1206297 -4.0883858
+ -4.0883858 -4.0883858 -4.0883858 -0.6472515 -0.6472515
+ 0.4496356 0.4496356 0.4510284 0.4510284 0.4510284
+ 0.4510284 0.7535873 0.7535873 1.3653884 1.3653884
+ 1.3690367 1.3690367 1.3690367 1.3690367 1.7450466
+ 1.7450466 1.7450466 1.7450466 1.8477841 1.8477841
+ 1.8482133 1.8482133 1.8482133 1.8482133 1.9982066
+ 1.9982066 2.3548071 2.3548071 2.9929470 2.9929470
+
+ 2.9955025 2.9955025 2.9955025 2.9955025 3.7318801
+ 3.7318801 3.7323028 3.7323028 3.7323028 3.7323028
+ 3.8502133 3.8502133 3.8502133 3.8502133 4.1264910
+ 4.1264910 4.1265019 4.1265019 4.1265019 4.1265019
+ 4.8231000 4.8231000 5.0489197 5.0489197 5.0499381
+ 5.0499381 5.0499381 5.0499381 5.3285785 5.3285785
+ 5.3293015 5.3293015 5.3293015 5.3293015 5.3323541
+ 5.3323541 5.3323541 5.3323541 5.6374908 5.6374908
+
+ 5.6374908 5.6374908 5.6571215 5.6571215 5.8190302
+ 5.8190302 5.8190302 5.8190302 5.8190432 5.8190432
+ 5.9014936 5.9014936 5.9015021 5.9015021 5.9015021
+ 5.9015021 5.9603137 5.9603137 5.9603197 5.9603197
+ 5.9603197 5.9603197 6.1511775 6.1511775 6.1534243
+ 6.1534243 6.1534243 6.1534243 6.3785896 6.3785896
+ 6.3787058 6.3787058 6.3787058 6.3787058 6.4758658
+ 6.4758658 6.5723627 6.5723627 6.7384706 6.7384706
+
+ 6.7408860 6.7408860 6.7408860 6.7408860 8.2832328
+ 8.2832328 8.4746934 8.4746934 8.4751760 8.4751760
+ 8.4751760 8.4751760 8.5231813 8.5231813 8.5231813
+ 8.5231813 9.1923658 9.1923658 9.2638148 9.2638148
+ 9.2641026 9.2641026 9.2641026 9.2641026 9.9069861
+ 9.9069861 9.9069861 9.9069861 9.9762545 9.9762545
+ 9.9763943 9.9763943 9.9763943 9.9763943
+ ********************************************************
+ Insulator, EF-inconsistency corrected
+:GAP : 0.2434 Ry = 3.310 eV (provided you have a proper k-mesh)
+ Bandranges (emin - emax) and occupancy:
+:BAN00006: 6 -4.088972 -4.088386 1.00000000
+:BAN00007: 7 -4.088768 -4.088386 1.00000000
+:BAN00008: 8 -4.088736 -4.088386 1.00000000
+:BAN00009: 9 -0.647252 -0.448170 1.00000000
+:BAN00010: 10 -0.647252 -0.447890 1.00000000
+:BAN00011: 11 0.022795 0.449636 1.00000000
+:BAN00012: 12 0.022795 0.449636 1.00000000
+:BAN00013: 13 0.170565 0.451028 1.00000000
+:BAN00014: 14 0.170567 0.451028 1.00000000
+:BAN00015: 15 0.253400 0.451028 1.00000000
+:BAN00016: 16 0.254163 0.451028 1.00000000
+:BAN00017: 17 0.694432 1.036864 0.00000000
+:BAN00018: 18 0.694432 1.036914 0.00000000
+:BAN00019: 19 1.072869 1.365388 0.00000000
+:BAN00020: 20 1.073068 1.365388 0.00000000
+:BAN00021: 21 1.229562 1.469163 0.00000000
+ Energy to separate low and high energystates: -0.02721
+
+
+:NOE : NUMBER OF ELECTRONS = 16.000
+
+:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4510283786
+:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
+
+
+
+
+:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 13.000 Al
+
+ LMMAX 6
+ LM= 0 0 4 0 4 4 6 0 6 4 -3 2
+
+:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.5969 (RMT= 1.7500 )
+:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
+:QTL001: 2.2417 6.2503 0.0932 0.0097 0.0000 0.0000 0.0000 0.0185 0.0745 0.0000 0.0000 0.0000
+ Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
+:EPL001: 2.0460 -6.7725 6.0082 -4.0738 0.0125 -0.4868 0.0019 -0.5153
+ Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
+:EPH001: 0.1955 0.1674 0.2424 0.2893 0.0808 0.3248 0.0079 0.3131
+
+
+
+
+:POS002: ATOM 2 X,Y,Z = 0.25000 0.25000 0.25000 MULT= 1 ZZ= 7.000 N
+
+ LMMAX 6
+ LM= 0 0 4 0 4 4 6 0 6 4 -3 2
+
+:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 3.7166 (RMT= 1.4900 )
+:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G
+:QTL002: 1.1764 2.5350 0.0045 0.0000 0.0000 0.0000 0.0000 0.0010 0.0035 0.0000 0.0000 0.0000
+ Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
+:EPL002: 1.1048 -0.5027 0.0041 -0.8967 0.0000 10.0000 0.0000 10.0000
+ Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
+:EPH002: 0.0717 0.1968 2.5312 0.3009 0.0043 0.2844 0.0000 10.0000
+
+:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 16.000000
+
+:SUM : SUM OF EIGENVALUES = -37.818138432
+
+
+ 1.ATOM Al 1 CORE STATES
+:1S 001: 1S -110.035202900 Ry
+
+ 2.ATOM N 1 CORE STATES
+:1S 002: 1S -27.001961984 Ry
+:CINT001 Core Integral Atom 1 2.000000
+:CINT002 Core Integral Atom 2 1.999995
+
+ DENSITY AT NUCLEUS
+ JATOM VALENCE SEMI-CORE CORE TOTAL
+:RTO001: 1 97.491790 0.000000 1392.859653 1490.351443
+:RTO002: 2 8.604552 0.000000 200.425841 209.030393
+
+ CHARGES OF NEW CHARGE DENSITY
+:NTO : INTERSTITIAL CHARGE = 3.686491
+:NTO001: CHARGE SPHERE 1 = 10.596807
+:NTO002: CHARGE SPHERE 2 = 5.716697
+
+:NEC01: NUCLEAR AND ELECTRONIC CHARGE 20.00000 19.99999
+
+ CHARGES OF OLD CHARGE DENSITY
+:OTO : INTERSTITIAL CHARGE = 3.686497
+:OTO001: CHARGE SPHERE 1 = 10.596830
+:OTO002: CHARGE SPHERE 2 = 5.716673
+
+:NEC02: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000
+
+ CONVERGENCE TEST
+:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000313
+:DTO002: DIFFERENCE IN SPHERE 2 = 0.0000556
+
+:DIS : CHARGE DISTANCE ( 0.0000556 for atom 2 spin 1) 0.0000434
+:BIG check (qbig,qrms,qtot) 0.185D-04 0.319D-04 0.434D-04
+
+******************************************************
+* MULTISECANT MIXING VER6 RELEASE 6.0 OPTIONS *
+* Standard Mode with controls *
+* Regularization 1.000E-06 *
+* Trust Region Control Active *
+* Automatic Drift Correction for Forces *
+* Max Number of Memory Steps 8 *
+******************************************************
+
+:PLANE: INTERSTITIAL TOTAL 1.24577 DISTAN 1.109E-03 %
+:CHARG: CLM CHARGE /ATOM 29.33524 DISTAN 1.764E-04 %
+:DIRM : MEMORY 0/ 8 RESCALES 1.00
+:MIX : PRATT REGULARIZATION: 1.00E-06 GREED: 0.200
+
+ CHARGES OF MIXED CHARGE DENSITY
+:CTO : INTERSTITIAL CHARGE = 3.686497
+:CTO001: CHARGE SPHERE 1 = 10.596825
+:CTO002: CHARGE SPHERE 2 = 5.716678
+
+:NEC03: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000
+
+PW CHANGE H K L Current Change Residue
+:PTO001: 0 0 0 6.56315709E-02 0.00000000E+00 -1.491E-08 0.000E+00 -7.456E-08 0.000E+00
+:PTO002: -1 -1 -1 4.03941691E-02-7.87775491E-02 -6.856E-08 -6.686E-08 -3.428E-07 -3.343E-07
+:PTO003: 1 -1 -1 4.03941691E-02 7.87775491E-02 -6.856E-08 6.686E-08 -3.428E-07 3.343E-07
+:PTO004: 0 0 -2 -4.37920508E-02 0.00000000E+00 1.306E-07 0.000E+00 6.529E-07 0.000E+00
+:PTO005: 0 -2 -2 1.34176032E-01 0.00000000E+00 -7.097E-08 0.000E+00 -3.548E-07 0.000E+00
+:PTO006: -1 -1 -3 4.25301113E-02 3.71644106E-02 2.355E-07 -1.599E-07 1.178E-06 -7.993E-07
+:PTO007: 1 -1 -3 4.25301113E-02-3.71644106E-02 2.355E-07 1.599E-07 1.178E-06 7.993E-07
+:PTO008: -2 -2 -2 4.03237522E-03-3.72379188E-03 8.985E-08 6.426E-08 4.492E-07 3.213E-07
+:PTO009: 2 -2 -2 4.03237522E-03 3.72379188E-03 8.985E-08 -6.426E-08 4.492E-07 -3.213E-07
+:PTO010: 0 0 -4 2.06419291E-02 0.00000000E+00 -3.150E-09 0.000E+00 -1.575E-08 0.000E+00
+:PTO011: -1 -3 -3 2.59423358E-02-5.70491865E-03 1.696E-08 1.322E-07 8.478E-08 6.609E-07
+:PTO012: 1 -3 -3 2.59423358E-02 5.70491865E-03 1.696E-08 -1.322E-07 8.478E-08 -6.609E-07
+
+:ENE : ********** TOTAL ENERGY IN Ry = -595.36548351
+
+
+
+ ---------
+:ITE018: 18. ITERATION
+ ---------
+
+:NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL
+ SUBSTANCE: AlN_ZB
+
+ LATTICE = F
+:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE
+:LAT : LATTICE CONSTANTS= 8.27700 8.27700 8.27700 1.571 1.571 1.571
+:VOL : UNIT CELL VOLUME = 141.76189
+ MODE OF CALCULATION IS = RELA
+ NON-SPINPOLARIZED CALCULATION
+:IFFT : FFT-parameters: 64 64 64 Factor: 2.00
+ ATOMNUMBER= 1 Al VCOUL-ZERO = -0.99544E-01
+ ATOMNUMBER= 2 N VCOUL-ZERO = 0.27401E+00
+:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1132065E-01
+:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1132065E-01
+:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.2257079E-03
+:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.2257079E-03
+:DEN : DENSITY INTEGRAL = -283.47300368 (Ry)
+ ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.94714 -0.94714
+ ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
+:VZERO:v0,v0c,v0x -1.64122 -0.94714 -0.69408 v5,v5c,v5x -1.64122 -0.94714 -0.69408
+:VZERY:v0,v0c,v0x -0.79265 0.00000 -0.79265 v5,v5c,v5x -0.79265 0.00000 -0.79265
+:VZERX:v0,v0c,v0x -0.79265 0.00000 -0.79265 v5,v5c,v5x -0.79265 0.00000 -0.79265
+
+ ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Al
+:e__0001: OVERALL ENERGY PARAMETER IS 0.2510
+ OVERALL BASIS SET ON ATOM IS LAPW
+:E0_0001: E( 0)= 0.2510
+ APW+lo
+:E0_0001: E( 0)= -6.9499 E(BOTTOM)= -7.032 E(TOP)= -6.868 1 2 165
+ LOCAL ORBITAL
+:E1_0001: E( 1)= 0.2510
+ APW+lo
+:E1_0001: E( 1)= -4.1308 E(BOTTOM)= -4.257 E(TOP)= -4.004 0 1 166
+ LOCAL ORBITAL
+
+ ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N
+:e__0002: OVERALL ENERGY PARAMETER IS 0.2510
+ OVERALL BASIS SET ON ATOM IS LAPW
+:E0_0002: E( 0)= -1.1600 E(BOTTOM)= -1.942 E(TOP)= -200.000 1 -1 199
+ APW+lo
+:E0_0002: E( 0)= 0.6510
+ LOCAL ORBITAL
+:E1_0002: E( 1)= 0.2510
+ APW+lo
+
+ K= 0.00000 0.00000 0.00000 1
+:RKM : MATRIX SIZE 738LOs: 13 RKM= 9.86 WEIGHT= 1.00 PGR:
+ EIGENVALUES ARE:
+:EIG00001: -6.9313027 -4.0991267 -4.0991267 -4.0991267 -0.6472491
+:EIG00006: 0.4505676 0.4505676 0.4505676 0.7535891 1.3678179
+:EIG00011: 1.3678179 1.3678179 1.7450463 1.7450463 1.8480694
+:EIG00016: 1.8480694 1.8480694 1.9982066 2.3548065 2.9946398
+:EIG00021: 2.9946398 2.9946398 3.7321543 3.7321543 3.7321543
+:EIG00026: 3.8502064 3.8502064 4.1264978 4.1264978 4.1264978
+:EIG00031: 4.8230971 5.0495871 5.0495871 5.0495871 5.3290433
+:EIG00036: 5.3290433 5.3290433 5.3323310 5.3323310 5.6374877
+:EIG00041: 5.6374877 5.6571193 5.8190306 5.8190306 5.8190306
+:EIG00046: 5.9014986 5.9014986 5.9014986 5.9603168 5.9603168
+
+:EIG00051: 5.9603168 6.1526631 6.1526631 6.1526631 6.3786597
+:EIG00056: 6.3786597 6.3786597 6.4758653 6.5723621 6.7400630
+:EIG00061: 6.7400630 6.7400630 8.2832058 8.4749723 8.4749723
+:EIG00066: 8.4749723 8.5231590 8.5231590 9.1923473 9.2639358
+:EIG00071: 9.2639358 9.2639358 9.9069262 9.9069262 9.9763071
+:EIG00076: 9.9763071 9.9763071 10.0551769 10.0551769 10.0551769
+:EIG00081: 10.1847034 10.1847034 10.1847034 10.4038768 10.4038768
+:EIG00086: 10.4140884 10.4140884 10.4140884
+ ********************************************************
+
+:KPT : NUMBER OF K-POINTS: 1661
+ 0.0 0.0 angle (M,z), angle (M,x) deg
+ RELATIVISTIC LOs:
+ on atom 1 e( 1 )= -4.14549999999978
+
+ RELATIVISTIC LOs:
+ on atom 2 e( 1 )= 0.300000000000000
+
+
+ SPIN-ORBIT EIGENVALUES:
+ K= 0.00000 0.00000 0.00000 1
+ MATRIX SIZE= 188 WEIGHT= 1.00
+ EIGENVALUES ARE:
+ -6.9313027 -6.9313027 -4.1206343 -4.1206343 -4.0883904
+ -4.0883904 -4.0883904 -4.0883904 -0.6472491 -0.6472491
+ 0.4496389 0.4496389 0.4510317 0.4510317 0.4510317
+ 0.4510317 0.7535891 0.7535891 1.3653880 1.3653880
+ 1.3690363 1.3690363 1.3690363 1.3690363 1.7450463
+ 1.7450463 1.7450463 1.7450463 1.8477838 1.8477838
+ 1.8482130 1.8482130 1.8482130 1.8482130 1.9982066
+ 1.9982066 2.3548065 2.3548065 2.9929374 2.9929374
+
+ 2.9954929 2.9954929 2.9954929 2.9954929 3.7318732
+ 3.7318732 3.7322959 3.7322959 3.7322959 3.7322959
+ 3.8502065 3.8502065 3.8502065 3.8502065 4.1264905
+ 4.1264905 4.1265014 4.1265014 4.1265014 4.1265014
+ 4.8230971 4.8230971 5.0489075 5.0489075 5.0499259
+ 5.0499259 5.0499259 5.0499259 5.3285603 5.3285603
+ 5.3292834 5.3292834 5.3292834 5.3292834 5.3323338
+ 5.3323338 5.3323338 5.3323338 5.6374877 5.6374877
+
+ 5.6374877 5.6374877 5.6571193 5.6571193 5.8190262
+ 5.8190262 5.8190262 5.8190262 5.8190393 5.8190393
+ 5.9014929 5.9014929 5.9015014 5.9015014 5.9015014
+ 5.9015014 5.9603128 5.9603128 5.9603188 5.9603188
+ 5.9603188 5.9603188 6.1511660 6.1511660 6.1534130
+ 6.1534130 6.1534130 6.1534130 6.3785823 6.3785823
+ 6.3786986 6.3786986 6.3786986 6.3786986 6.4758653
+ 6.4758653 6.5723621 6.5723621 6.7384576 6.7384576
+
+ 6.7408730 6.7408730 6.7408730 6.7408730 8.2832058
+ 8.2832058 8.4746507 8.4746507 8.4751334 8.4751334
+ 8.4751334 8.4751334 8.5231590 8.5231590 8.5231590
+ 8.5231590 9.1923473 9.1923473 9.2637440 9.2637440
+ 9.2640318 9.2640318 9.2640318 9.2640318 9.9069262
+ 9.9069262 9.9069262 9.9069262 9.9762141 9.9762141
+ 9.9763539 9.9763539 9.9763539 9.9763539
+ ********************************************************
+ Insulator, EF-inconsistency corrected
+:GAP : 0.2434 Ry = 3.310 eV (provided you have a proper k-mesh)
+ Bandranges (emin - emax) and occupancy:
+:BAN00006: 6 -4.088977 -4.088390 1.00000000
+:BAN00007: 7 -4.088773 -4.088390 1.00000000
+:BAN00008: 8 -4.088741 -4.088390 1.00000000
+:BAN00009: 9 -0.647249 -0.448166 1.00000000
+:BAN00010: 10 -0.647249 -0.447887 1.00000000
+:BAN00011: 11 0.022796 0.449639 1.00000000
+:BAN00012: 12 0.022796 0.449639 1.00000000
+:BAN00013: 13 0.170566 0.451032 1.00000000
+:BAN00014: 14 0.170569 0.451032 1.00000000
+:BAN00015: 15 0.253402 0.451032 1.00000000
+:BAN00016: 16 0.254165 0.451032 1.00000000
+:BAN00017: 17 0.694432 1.036865 0.00000000
+:BAN00018: 18 0.694432 1.036915 0.00000000
+:BAN00019: 19 1.072870 1.365388 0.00000000
+:BAN00020: 20 1.073069 1.365388 0.00000000
+:BAN00021: 21 1.229562 1.469164 0.00000000
+ Energy to separate low and high energystates: -0.02720
+
+
+:NOE : NUMBER OF ELECTRONS = 16.000
+
+:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4510317262
+:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
+
+
+
+
+:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 13.000 Al
+
+ LMMAX 6
+ LM= 0 0 4 0 4 4 6 0 6 4 -3 2
+
+:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.5969 (RMT= 1.7500 )
+:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
+:QTL001: 2.2417 6.2503 0.0932 0.0097 0.0000 0.0000 0.0000 0.0185 0.0745 0.0000 0.0000 0.0000
+ Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
+:EPL001: 2.0460 -6.7725 6.0082 -4.0738 0.0125 -0.4868 0.0019 -0.5153
+ Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
+:EPH001: 0.1955 0.1674 0.2424 0.2893 0.0808 0.3248 0.0079 0.3131
+
+
+
+
+:POS002: ATOM 2 X,Y,Z = 0.25000 0.25000 0.25000 MULT= 1 ZZ= 7.000 N
+
+ LMMAX 6
+ LM= 0 0 4 0 4 4 6 0 6 4 -3 2
+
+:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 3.7166 (RMT= 1.4900 )
+:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G
+:QTL002: 1.1764 2.5350 0.0045 0.0000 0.0000 0.0000 0.0000 0.0010 0.0035 0.0000 0.0000 0.0000
+ Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
+:EPL002: 1.1048 -0.5027 0.0041 -0.8967 0.0000 10.0000 0.0000 10.0000
+ Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
+:EPH002: 0.0717 0.1968 2.5312 0.3009 0.0043 0.2844 0.0000 10.0000
+
+:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 16.000000
+
+:SUM : SUM OF EIGENVALUES = -37.818154383
+
+
+ 1.ATOM Al 1 CORE STATES
+:1S 001: 1S -110.035209374 Ry
+
+ 2.ATOM N 1 CORE STATES
+:1S 002: 1S -27.001953297 Ry
+:CINT001 Core Integral Atom 1 2.000000
+:CINT002 Core Integral Atom 2 1.999995
+
+ DENSITY AT NUCLEUS
+ JATOM VALENCE SEMI-CORE CORE TOTAL
+:RTO001: 1 97.491796 0.000000 1392.859654 1490.351450
+:RTO002: 2 8.604533 0.000000 200.425842 209.030375
+
+ CHARGES OF NEW CHARGE DENSITY
+:NTO : INTERSTITIAL CHARGE = 3.686498
+:NTO001: CHARGE SPHERE 1 = 10.596810
+:NTO002: CHARGE SPHERE 2 = 5.716686
+
+:NEC01: NUCLEAR AND ELECTRONIC CHARGE 20.00000 19.99999
+
+ CHARGES OF OLD CHARGE DENSITY
+:OTO : INTERSTITIAL CHARGE = 3.686497
+:OTO001: CHARGE SPHERE 1 = 10.596825
+:OTO002: CHARGE SPHERE 2 = 5.716678
+
+:NEC02: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000
+
+ CONVERGENCE TEST
+:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000236
+:DTO002: DIFFERENCE IN SPHERE 2 = 0.0000402
+
+:DIS : CHARGE DISTANCE ( 0.0000402 for atom 2 spin 1) 0.0000319
+:BIG check (qbig,qrms,qtot) 0.134D-04 0.233D-04 0.319D-04
+
+******************************************************
+* MULTISECANT MIXING VER6 RELEASE 6.0 OPTIONS *
+* Standard Mode with controls *
+* Regularization 1.000E-06 *
+* Trust Region Control Active *
+* Automatic Drift Correction for Forces *
+* Max Number of Memory Steps 8 *
+******************************************************
+
+:PLANE: INTERSTITIAL TOTAL 1.24577 DISTAN 3.557E-03 %
+:CHARG: CLM CHARGE /ATOM 29.33524 DISTAN 1.135E-04 %
+
+ Step History DMIX, Red, Pred, Trust, FRMS, FABS
+ 2 2.0000E-01 1.0000E+00 1.0000E+00 1.0000E+00
+
+:DIRM : MEMORY 1/ 8 RESCALES 3.35
+:MIX : PRATT REGULARIZATION: 1.00E-06 GREED: 0.050 Reduce 0.25 0.05
+
+ CHARGES OF MIXED CHARGE DENSITY
+:CTO : INTERSTITIAL CHARGE = 3.686497
+:CTO001: CHARGE SPHERE 1 = 10.596828
+:CTO002: CHARGE SPHERE 2 = 5.716674
+
+:NEC03: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000
+
+PW CHANGE H K L Current Change Residue
+:PTO001: 0 0 0 6.56315821E-02 0.00000000E+00 1.118E-08 0.000E+00 4.485E-07 0.000E+00
+:PTO002: -1 -1 -1 4.03942205E-02-7.87774990E-02 5.142E-08 5.014E-08 1.433E-06 -1.068E-07
+:PTO003: 1 -1 -1 4.03942205E-02 7.87774990E-02 5.142E-08 -5.014E-08 1.433E-06 1.068E-07
+:PTO004: 0 0 -2 -4.37921487E-02 0.00000000E+00 -9.793E-08 0.000E+00 3.135E-06 0.000E+00
+:PTO005: 0 -2 -2 1.34176085E-01 0.00000000E+00 5.323E-08 0.000E+00 3.482E-06 0.000E+00
+:PTO006: -1 -1 -3 4.25299346E-02 3.71645305E-02 -1.767E-07 1.199E-07 4.418E-06 -7.302E-07
+:PTO007: 1 -1 -3 4.25299346E-02-3.71645305E-02 -1.767E-07 -1.199E-07 4.418E-06 7.302E-07
+:PTO008: -2 -2 -2 4.03230783E-03-3.72384007E-03 -6.739E-08 -4.819E-08 1.494E-06 2.552E-07
+:PTO009: 2 -2 -2 4.03230783E-03 3.72384007E-03 -6.739E-08 4.819E-08 1.494E-06 -2.552E-07
+:PTO010: 0 0 -4 2.06419314E-02 0.00000000E+00 2.363E-09 0.000E+00 1.387E-06 0.000E+00
+:PTO011: -1 -3 -3 2.59423231E-02-5.70501778E-03 -1.272E-08 -9.913E-08 2.489E-06 4.987E-07
+:PTO012: 1 -3 -3 2.59423231E-02 5.70501778E-03 -1.272E-08 9.913E-08 2.489E-06 -4.987E-07
+
+:ENE : ********** TOTAL ENERGY IN Ry = -595.36548340
+
+
+
+ ---------
+:ITE019: 19. ITERATION
+ ---------
+
+:NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL
+ SUBSTANCE: AlN_ZB
+
+ LATTICE = F
+:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE
+:LAT : LATTICE CONSTANTS= 8.27700 8.27700 8.27700 1.571 1.571 1.571
+:VOL : UNIT CELL VOLUME = 141.76189
+ MODE OF CALCULATION IS = RELA
+ NON-SPINPOLARIZED CALCULATION
+:IFFT : FFT-parameters: 64 64 64 Factor: 2.00
+ ATOMNUMBER= 1 Al VCOUL-ZERO = -0.99542E-01
+ ATOMNUMBER= 2 N VCOUL-ZERO = 0.27401E+00
+:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1132038E-01
+:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1132038E-01
+:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.2257069E-03
+:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.2257069E-03
+:DEN : DENSITY INTEGRAL = -283.47301240 (Ry)
+ ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.94714 -0.94714
+ ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
+:VZERO:v0,v0c,v0x -1.64122 -0.94714 -0.69408 v5,v5c,v5x -1.64122 -0.94714 -0.69408
+:VZERY:v0,v0c,v0x -0.79265 0.00000 -0.79265 v5,v5c,v5x -0.79265 0.00000 -0.79265
+:VZERX:v0,v0c,v0x -0.79265 0.00000 -0.79265 v5,v5c,v5x -0.79265 0.00000 -0.79265
+
+ ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Al
+:e__0001: OVERALL ENERGY PARAMETER IS 0.2510
+ OVERALL BASIS SET ON ATOM IS LAPW
+:E0_0001: E( 0)= 0.2510
+ APW+lo
+:E0_0001: E( 0)= -6.9499 E(BOTTOM)= -7.032 E(TOP)= -6.868 1 2 165
+ LOCAL ORBITAL
+:E1_0001: E( 1)= 0.2510
+ APW+lo
+:E1_0001: E( 1)= -4.1308 E(BOTTOM)= -4.257 E(TOP)= -4.004 0 1 161
+ LOCAL ORBITAL
+
+ ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N
+:e__0002: OVERALL ENERGY PARAMETER IS 0.2510
+ OVERALL BASIS SET ON ATOM IS LAPW
+:E0_0002: E( 0)= -1.1600 E(BOTTOM)= -1.942 E(TOP)= -200.000 1 -1 200
+ APW+lo
+:E0_0002: E( 0)= 0.6510
+ LOCAL ORBITAL
+:E1_0002: E( 1)= 0.2510
+ APW+lo
+
+ K= 0.00000 0.00000 0.00000 1
+:RKM : MATRIX SIZE 738LOs: 13 RKM= 9.86 WEIGHT= 1.00 PGR:
+ EIGENVALUES ARE:
+:EIG00001: -6.9312993 -4.0991232 -4.0991232 -4.0991232 -0.6472509
+:EIG00006: 0.4505651 0.4505651 0.4505651 0.7535877 1.3678180
+:EIG00011: 1.3678180 1.3678180 1.7450463 1.7450463 1.8480691
+:EIG00016: 1.8480691 1.8480691 1.9982064 2.3548064 2.9946386
+:EIG00021: 2.9946386 2.9946386 3.7321541 3.7321541 3.7321541
+:EIG00026: 3.8502064 3.8502064 4.1264977 4.1264977 4.1264977
+:EIG00031: 4.8230963 5.0495867 5.0495867 5.0495867 5.3290426
+:EIG00036: 5.3290426 5.3290426 5.3323315 5.3323315 5.6374868
+:EIG00041: 5.6374868 5.6571186 5.8190302 5.8190302 5.8190302
+:EIG00046: 5.9014983 5.9014983 5.9014983 5.9603168 5.9603168
+
+:EIG00051: 5.9603168 6.1526629 6.1526629 6.1526629 6.3786594
+:EIG00056: 6.3786594 6.3786594 6.4758643 6.5723617 6.7400632
+:EIG00061: 6.7400632 6.7400632 8.2832057 8.4749712 8.4749712
+:EIG00066: 8.4749712 8.5231586 8.5231586 9.1923469 9.2639345
+:EIG00071: 9.2639345 9.2639345 9.9069256 9.9069256 9.9763063
+:EIG00076: 9.9763063 9.9763063 10.0551766 10.0551766 10.0551766
+:EIG00081: 10.1847026 10.1847026 10.1847026 10.4038764 10.4038764
+:EIG00086: 10.4140879 10.4140879 10.4140879
+ ********************************************************
+
+:KPT : NUMBER OF K-POINTS: 1661
+ 0.0 0.0 angle (M,z), angle (M,x) deg
+ RELATIVISTIC LOs:
+ on atom 1 e( 1 )= -4.14549999999978
+
+ RELATIVISTIC LOs:
+ on atom 2 e( 1 )= 0.300000000000000
+
+
+ SPIN-ORBIT EIGENVALUES:
+ K= 0.00000 0.00000 0.00000 1
+ MATRIX SIZE= 188 WEIGHT= 1.00
+ EIGENVALUES ARE:
+ -6.9312993 -6.9312993 -4.1206308 -4.1206308 -4.0883869
+ -4.0883869 -4.0883869 -4.0883869 -0.6472509 -0.6472509
+ 0.4496364 0.4496364 0.4510292 0.4510292 0.4510292
+ 0.4510292 0.7535877 0.7535877 1.3653882 1.3653882
+ 1.3690365 1.3690365 1.3690365 1.3690365 1.7450463
+ 1.7450463 1.7450463 1.7450463 1.8477835 1.8477835
+ 1.8482127 1.8482127 1.8482127 1.8482127 1.9982064
+ 1.9982064 2.3548064 2.3548064 2.9929362 2.9929362
+
+ 2.9954917 2.9954917 2.9954917 2.9954917 3.7318730
+ 3.7318730 3.7322956 3.7322956 3.7322956 3.7322956
+ 3.8502065 3.8502065 3.8502065 3.8502065 4.1264904
+ 4.1264904 4.1265013 4.1265013 4.1265013 4.1265013
+ 4.8230963 4.8230963 5.0489072 5.0489072 5.0499255
+ 5.0499255 5.0499255 5.0499255 5.3285595 5.3285595
+ 5.3292826 5.3292826 5.3292826 5.3292826 5.3323343
+ 5.3323343 5.3323343 5.3323343 5.6374868 5.6374868
+
+ 5.6374868 5.6374868 5.6571186 5.6571186 5.8190259
+ 5.8190259 5.8190259 5.8190259 5.8190389 5.8190389
+ 5.9014927 5.9014927 5.9015012 5.9015012 5.9015012
+ 5.9015012 5.9603128 5.9603128 5.9603188 5.9603188
+ 5.9603188 5.9603188 6.1511658 6.1511658 6.1534127
+ 6.1534127 6.1534127 6.1534127 6.3785821 6.3785821
+ 6.3786983 6.3786983 6.3786983 6.3786983 6.4758643
+ 6.4758643 6.5723617 6.5723617 6.7384578 6.7384578
+
+ 6.7408732 6.7408732 6.7408732 6.7408732 8.2832057
+ 8.2832057 8.4746496 8.4746496 8.4751322 8.4751322
+ 8.4751322 8.4751322 8.5231586 8.5231586 8.5231586
+ 8.5231586 9.1923469 9.1923469 9.2637427 9.2637427
+ 9.2640305 9.2640305 9.2640305 9.2640305 9.9069255
+ 9.9069255 9.9069255 9.9069255 9.9762133 9.9762133
+ 9.9763531 9.9763531 9.9763531 9.9763531
+ ********************************************************
+ Insulator, EF-inconsistency corrected
+:GAP : 0.2434 Ry = 3.310 eV (provided you have a proper k-mesh)
+ Bandranges (emin - emax) and occupancy:
+:BAN00006: 6 -4.088973 -4.088387 1.00000000
+:BAN00007: 7 -4.088770 -4.088387 1.00000000
+:BAN00008: 8 -4.088738 -4.088387 1.00000000
+:BAN00009: 9 -0.647251 -0.448169 1.00000000
+:BAN00010: 10 -0.647251 -0.447889 1.00000000
+:BAN00011: 11 0.022795 0.449636 1.00000000
+:BAN00012: 12 0.022795 0.449636 1.00000000
+:BAN00013: 13 0.170565 0.451029 1.00000000
+:BAN00014: 14 0.170568 0.451029 1.00000000
+:BAN00015: 15 0.253401 0.451029 1.00000000
+:BAN00016: 16 0.254164 0.451029 1.00000000
+:BAN00017: 17 0.694432 1.036864 0.00000000
+:BAN00018: 18 0.694432 1.036914 0.00000000
+:BAN00019: 19 1.072869 1.365388 0.00000000
+:BAN00020: 20 1.073068 1.365388 0.00000000
+:BAN00021: 21 1.229562 1.469162 0.00000000
+ Energy to separate low and high energystates: -0.02720
+
+
+:NOE : NUMBER OF ELECTRONS = 16.000
+
+:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4510292141
+:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
+
+
+
+
+:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 13.000 Al
+
+ LMMAX 6
+ LM= 0 0 4 0 4 4 6 0 6 4 -3 2
+
+:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.5969 (RMT= 1.7500 )
+:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
+:QTL001: 2.2417 6.2503 0.0932 0.0097 0.0000 0.0000 0.0000 0.0185 0.0745 0.0000 0.0000 0.0000
+ Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
+:EPL001: 2.0460 -6.7725 6.0082 -4.0738 0.0125 -0.4868 0.0019 -0.5153
+ Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
+:EPH001: 0.1955 0.1674 0.2424 0.2893 0.0808 0.3248 0.0079 0.3131
+
+
+
+
+:POS002: ATOM 2 X,Y,Z = 0.25000 0.25000 0.25000 MULT= 1 ZZ= 7.000 N
+
+ LMMAX 6
+ LM= 0 0 4 0 4 4 6 0 6 4 -3 2
+
+:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 3.7166 (RMT= 1.4900 )
+:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G
+:QTL002: 1.1764 2.5350 0.0045 0.0000 0.0000 0.0000 0.0000 0.0010 0.0035 0.0000 0.0000 0.0000
+ Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
+:EPL002: 1.1048 -0.5027 0.0041 -0.8967 0.0000 10.0000 0.0000 10.0000
+ Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
+:EPH002: 0.0717 0.1968 2.5312 0.3009 0.0043 0.2844 0.0000 10.0000
+
+:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 16.000000
+
+:SUM : SUM OF EIGENVALUES = -37.818142346
+
+
+ 1.ATOM Al 1 CORE STATES
+:1S 001: 1S -110.035204518 Ry
+
+ 2.ATOM N 1 CORE STATES
+:1S 002: 1S -27.001959812 Ry
+:CINT001 Core Integral Atom 1 2.000000
+:CINT002 Core Integral Atom 2 1.999995
+
+ DENSITY AT NUCLEUS
+ JATOM VALENCE SEMI-CORE CORE TOTAL
+:RTO001: 1 97.491772 0.000000 1392.859653 1490.351426
+:RTO002: 2 8.604547 0.000000 200.425841 209.030388
+
+ CHARGES OF NEW CHARGE DENSITY
+:NTO : INTERSTITIAL CHARGE = 3.686492
+:NTO001: CHARGE SPHERE 1 = 10.596807
+:NTO002: CHARGE SPHERE 2 = 5.716695
+
+:NEC01: NUCLEAR AND ELECTRONIC CHARGE 20.00000 19.99999
+
+ CHARGES OF OLD CHARGE DENSITY
+:OTO : INTERSTITIAL CHARGE = 3.686497
+:OTO001: CHARGE SPHERE 1 = 10.596828
+:OTO002: CHARGE SPHERE 2 = 5.716674
+
+:NEC02: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000
+
+ CONVERGENCE TEST
+:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000308
+:DTO002: DIFFERENCE IN SPHERE 2 = 0.0000522
+
+:DIS : CHARGE DISTANCE ( 0.0000522 for atom 2 spin 1) 0.0000415
+:BIG check (qbig,qrms,qtot) 0.174D-04 0.303D-04 0.415D-04
+
+******************************************************
+* MULTISECANT MIXING VER6 RELEASE 6.0 OPTIONS *
+* Standard Mode with controls *
+* Regularization 1.000E-06 *
+* Trust Region Control Active *
+* Automatic Drift Correction for Forces *
+* Max Number of Memory Steps 8 *
+******************************************************
+
+:PLANE: INTERSTITIAL TOTAL 1.24577 DISTAN 3.640E-03 %
+:CHARG: CLM CHARGE /ATOM 29.33524 DISTAN 1.631E-04 %
+
+ Step History DMIX, Red, Pred, Trust, FRMS, FABS
+ 2 2.0000E-01 1.0000E+00 1.0000E+00 1.0000E+00
+ 3 5.0000E-02 1.0000E+00 1.0000E+00 1.0000E+00
+
+:NORMS: Nuclear, Spectral, Froebius, Shanno-Pua 0.4405E+01 0.2238E+01 0.3115E+01 0.1971E+00
+:INFO : Number of Memory Steps 2 Skipping 0
+:INFO : SLambda= 3.0000000 Max 3.0000000
+
+Eigenvalues, unscaled except for SY+YY
+ # SY Real SY Imag SS YY SY+YY Real SY+YY Imag
+ 1 -1.363606E-09 0.000000E+00 2.065015E-14 1.032477E+00 9.955185E-01 0.000000E+00
+ 2 3.931995E-01 0.000000E+00 2.060676E-01 9.675226E-01 2.184080E+00 0.000000E+00
+
+:INFO : Increased using Multisecant Shanno-Phua
+:INFO : Singular value 2.189E+00 Weight 1.0000E+00 Projections 1.147E-04 1.052E-04
+:INFO : Singular value 9.935E-01 Weight 1.0000E+00 Projections 1.127E-04 1.216E-04
+
+:DIRM : MEMORY 2/8 RESCALE 2.77 RED 1.131 PRED 1.000 NEXT 0.359
+:INFO : Blimit 1.254E+00 1.340E+00 3.285E-01 1.761E+00
+:DIRP : |MSR1|= 1.682E-05 |PRATT|= 1.255E-04 ANGLE= 62.4 DEGREES
+:DIRQ : |MSR1|= 4.275E-05 |PRATT|= 9.566E-05 ANGLE= 4.0 DEGREES
+:DIR : |MSR1|= 4.594E-05 |PRATT|= 1.578E-04 ANGLE= 45.8 DEGREES
+:MIX : MSE1 REGULARIZATION: 1.03E-06 GREED: 0.049 Newton 1.00 0.29
+
+ CHARGES OF MIXED CHARGE DENSITY
+:CTO : INTERSTITIAL CHARGE = 3.686498
+:CTO001: CHARGE SPHERE 1 = 10.596819
+:CTO002: CHARGE SPHERE 2 = 5.716684
+
+:NEC03: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000
+
+PW CHANGE H K L Current Change Residue
+:PTO001: 0 0 0 6.56315500E-02 0.00000000E+00 -3.211E-08 0.000E+00 4.320E-07 0.000E+00
+:PTO002: -1 -1 -1 4.03940711E-02-7.87776201E-02 -1.494E-07 -1.211E-07 1.371E-06 -3.218E-07
+:PTO003: 1 -1 -1 4.03940711E-02 7.87776201E-02 -1.494E-07 1.211E-07 1.371E-06 3.218E-07
+:PTO004: 0 0 -2 -4.37918348E-02 0.00000000E+00 3.139E-07 0.000E+00 3.032E-06 0.000E+00
+:PTO005: 0 -2 -2 1.34175878E-01 0.00000000E+00 -2.072E-07 0.000E+00 3.755E-06 0.000E+00
+:PTO006: -1 -1 -3 4.25304384E-02 3.71641566E-02 5.038E-07 -3.739E-07 4.649E-06 -6.868E-07
+:PTO007: 1 -1 -3 4.25304384E-02-3.71641566E-02 5.038E-07 3.739E-07 4.649E-06 6.868E-07
+:PTO008: -2 -2 -2 4.03250850E-03-3.72370087E-03 2.007E-07 1.392E-07 1.527E-06 3.109E-07
+:PTO009: 2 -2 -2 4.03250850E-03 3.72370087E-03 2.007E-07 -1.392E-07 1.527E-06 -3.109E-07
+:PTO010: 0 0 -4 2.06419169E-02 0.00000000E+00 -1.452E-08 0.000E+00 1.428E-06 0.000E+00
+:PTO011: -1 -3 -3 2.59423563E-02-5.70472421E-03 3.322E-08 2.936E-07 2.516E-06 5.657E-07
+:PTO012: 1 -3 -3 2.59423563E-02 5.70472421E-03 3.322E-08 -2.936E-07 2.516E-06 -5.657E-07
+
+:ENE : ********** TOTAL ENERGY IN Ry = -595.36548341
+
+
+
+ ---------
+:ITE020: 20. ITERATION
+ ---------
+
+:NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL
+ SUBSTANCE: AlN_ZB
+
+ LATTICE = F
+:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE
+:LAT : LATTICE CONSTANTS= 8.27700 8.27700 8.27700 1.571 1.571 1.571
+:VOL : UNIT CELL VOLUME = 141.76189
+ MODE OF CALCULATION IS = RELA
+ NON-SPINPOLARIZED CALCULATION
+:IFFT : FFT-parameters: 64 64 64 Factor: 2.00
+ ATOMNUMBER= 1 Al VCOUL-ZERO = -0.99546E-01
+ ATOMNUMBER= 2 N VCOUL-ZERO = 0.27401E+00
+:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1132115E-01
+:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1132115E-01
+:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.2257101E-03
+:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.2257101E-03
+:DEN : DENSITY INTEGRAL = -283.47298428 (Ry)
+ ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.94714 -0.94714
+ ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
+:VZERO:v0,v0c,v0x -1.64122 -0.94714 -0.69408 v5,v5c,v5x -1.64122 -0.94714 -0.69408
+:VZERY:v0,v0c,v0x -0.79265 0.00000 -0.79265 v5,v5c,v5x -0.79265 0.00000 -0.79265
+:VZERX:v0,v0c,v0x -0.79265 0.00000 -0.79265 v5,v5c,v5x -0.79265 0.00000 -0.79265
+
+ ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Al
+:e__0001: OVERALL ENERGY PARAMETER IS 0.2510
+ OVERALL BASIS SET ON ATOM IS LAPW
+:E0_0001: E( 0)= 0.2510
+ APW+lo
+:E0_0001: E( 0)= -6.9499 E(BOTTOM)= -7.032 E(TOP)= -6.868 1 2 171
+ LOCAL ORBITAL
+:E1_0001: E( 1)= 0.2510
+ APW+lo
+:E1_0001: E( 1)= -4.1308 E(BOTTOM)= -4.257 E(TOP)= -4.004 0 1 170
+ LOCAL ORBITAL
+
+ ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N
+:e__0002: OVERALL ENERGY PARAMETER IS 0.2510
+ OVERALL BASIS SET ON ATOM IS LAPW
+:E0_0002: E( 0)= -1.1600 E(BOTTOM)= -1.942 E(TOP)= -200.000 1 -1 198
+ APW+lo
+:E0_0002: E( 0)= 0.6510
+ LOCAL ORBITAL
+:E1_0002: E( 1)= 0.2510
+ APW+lo
+
+ K= 0.00000 0.00000 0.00000 1
+:RKM : MATRIX SIZE 738LOs: 13 RKM= 9.86 WEIGHT= 1.00 PGR:
+ EIGENVALUES ARE:
+:EIG00001: -6.9313086 -4.0991328 -4.0991328 -4.0991328 -0.6472461
+:EIG00006: 0.4505718 0.4505718 0.4505718 0.7535915 1.3678175
+:EIG00011: 1.3678175 1.3678175 1.7450462 1.7450462 1.8480699
+:EIG00016: 1.8480699 1.8480699 1.9982070 2.3548067 2.9946416
+:EIG00021: 2.9946416 2.9946416 3.7321546 3.7321546 3.7321546
+:EIG00026: 3.8502063 3.8502063 4.1264979 4.1264979 4.1264979
+:EIG00031: 4.8230983 5.0495875 5.0495875 5.0495875 5.3290443
+:EIG00036: 5.3290443 5.3290443 5.3323299 5.3323299 5.6374893
+:EIG00041: 5.6374893 5.6571204 5.8190311 5.8190311 5.8190311
+:EIG00046: 5.9014990 5.9014990 5.9014990 5.9603168 5.9603168
+
+:EIG00051: 5.9603168 6.1526633 6.1526633 6.1526633 6.3786601
+:EIG00056: 6.3786601 6.3786601 6.4758669 6.5723629 6.7400624
+:EIG00061: 6.7400624 6.7400624 8.2832054 8.4749735 8.4749735
+:EIG00066: 8.4749735 8.5231591 8.5231591 9.1923476 9.2639367
+:EIG00071: 9.2639367 9.2639367 9.9069263 9.9069263 9.9763078
+:EIG00076: 9.9763078 9.9763078 10.0551768 10.0551768 10.0551768
+:EIG00081: 10.1847040 10.1847040 10.1847040 10.4038774 10.4038774
+:EIG00086: 10.4140891 10.4140891 10.4140891
+ ********************************************************
+
+:KPT : NUMBER OF K-POINTS: 1661
+ 0.0 0.0 angle (M,z), angle (M,x) deg
+ RELATIVISTIC LOs:
+ on atom 1 e( 1 )= -4.14549999999978
+
+ RELATIVISTIC LOs:
+ on atom 2 e( 1 )= 0.300000000000000
+
+
+ SPIN-ORBIT EIGENVALUES:
+ K= 0.00000 0.00000 0.00000 1
+ MATRIX SIZE= 188 WEIGHT= 1.00
+ EIGENVALUES ARE:
+ -6.9313086 -6.9313086 -4.1206404 -4.1206404 -4.0883965
+ -4.0883965 -4.0883965 -4.0883965 -0.6472461 -0.6472461
+ 0.4496431 0.4496431 0.4510358 0.4510359 0.4510359
+ 0.4510359 0.7535915 0.7535915 1.3653877 1.3653877
+ 1.3690360 1.3690360 1.3690360 1.3690360 1.7450462
+ 1.7450462 1.7450462 1.7450462 1.8477843 1.8477843
+ 1.8482135 1.8482135 1.8482135 1.8482135 1.9982070
+ 1.9982070 2.3548067 2.3548067 2.9929391 2.9929391
+
+ 2.9954946 2.9954946 2.9954946 2.9954946 3.7318735
+ 3.7318735 3.7322961 3.7322961 3.7322961 3.7322961
+ 3.8502064 3.8502064 3.8502064 3.8502064 4.1264907
+ 4.1264907 4.1265016 4.1265016 4.1265016 4.1265016
+ 4.8230983 4.8230983 5.0489080 5.0489080 5.0499264
+ 5.0499264 5.0499264 5.0499264 5.3285612 5.3285612
+ 5.3292843 5.3292843 5.3292843 5.3292843 5.3323327
+ 5.3323327 5.3323327 5.3323327 5.6374893 5.6374893
+
+ 5.6374893 5.6374893 5.6571204 5.6571204 5.8190267
+ 5.8190267 5.8190267 5.8190267 5.8190398 5.8190398
+ 5.9014933 5.9014933 5.9015018 5.9015018 5.9015018
+ 5.9015018 5.9603127 5.9603127 5.9603188 5.9603188
+ 5.9603188 5.9603188 6.1511662 6.1511662 6.1534132
+ 6.1534132 6.1534132 6.1534132 6.3785828 6.3785828
+ 6.3786990 6.3786990 6.3786990 6.3786990 6.4758669
+ 6.4758669 6.5723629 6.5723629 6.7384571 6.7384571
+
+ 6.7408725 6.7408725 6.7408725 6.7408725 8.2832054
+ 8.2832054 8.4746519 8.4746519 8.4751346 8.4751346
+ 8.4751346 8.4751346 8.5231591 8.5231591 8.5231591
+ 8.5231591 9.1923476 9.1923476 9.2637450 9.2637450
+ 9.2640328 9.2640328 9.2640328 9.2640328 9.9069263
+ 9.9069263 9.9069263 9.9069263 9.9762148 9.9762148
+ 9.9763546 9.9763546 9.9763546 9.9763546
+ ********************************************************
+ Insulator, EF-inconsistency corrected
+:GAP : 0.2434 Ry = 3.310 eV (provided you have a proper k-mesh)
+ Bandranges (emin - emax) and occupancy:
+:BAN00006: 6 -4.088983 -4.088396 1.00000000
+:BAN00007: 7 -4.088779 -4.088396 1.00000000
+:BAN00008: 8 -4.088747 -4.088396 1.00000000
+:BAN00009: 9 -0.647246 -0.448162 1.00000000
+:BAN00010: 10 -0.647246 -0.447883 1.00000000
+:BAN00011: 11 0.022798 0.449643 1.00000000
+:BAN00012: 12 0.022798 0.449643 1.00000000
+:BAN00013: 13 0.170569 0.451036 1.00000000
+:BAN00014: 14 0.170571 0.451036 1.00000000
+:BAN00015: 15 0.253405 0.451036 1.00000000
+:BAN00016: 16 0.254168 0.451036 1.00000000
+:BAN00017: 17 0.694432 1.036867 0.00000000
+:BAN00018: 18 0.694432 1.036917 0.00000000
+:BAN00019: 19 1.072871 1.365388 0.00000000
+:BAN00020: 20 1.073071 1.365388 0.00000000
+:BAN00021: 21 1.229563 1.469168 0.00000000
+ Energy to separate low and high energystates: -0.02720
+
+
+:NOE : NUMBER OF ELECTRONS = 16.000
+
+:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4510358520
+:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
+
+
+
+
+:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 13.000 Al
+
+ LMMAX 6
+ LM= 0 0 4 0 4 4 6 0 6 4 -3 2
+
+:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.5969 (RMT= 1.7500 )
+:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
+:QTL001: 2.2417 6.2503 0.0932 0.0097 0.0000 0.0000 0.0000 0.0185 0.0745 0.0000 0.0000 0.0000
+ Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
+:EPL001: 2.0460 -6.7725 6.0082 -4.0738 0.0125 -0.4868 0.0019 -0.5153
+ Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
+:EPH001: 0.1955 0.1674 0.2424 0.2893 0.0808 0.3248 0.0079 0.3131
+
+
+
+
+:POS002: ATOM 2 X,Y,Z = 0.25000 0.25000 0.25000 MULT= 1 ZZ= 7.000 N
+
+ LMMAX 6
+ LM= 0 0 4 0 4 4 6 0 6 4 -3 2
+
+:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 3.7166 (RMT= 1.4900 )
+:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G
+:QTL002: 1.1764 2.5350 0.0045 0.0000 0.0000 0.0000 0.0000 0.0010 0.0035 0.0000 0.0000 0.0000
+ Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
+:EPL002: 1.1048 -0.5026 0.0041 -0.8966 0.0000 10.0000 0.0000 10.0000
+ Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
+:EPH002: 0.0717 0.1968 2.5312 0.3009 0.0043 0.2844 0.0000 10.0000
+
+:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 16.000000
+
+:SUM : SUM OF EIGENVALUES = -37.818177572
+
+
+ 1.ATOM Al 1 CORE STATES
+:1S 001: 1S -110.035217831 Ry
+
+ 2.ATOM N 1 CORE STATES
+:1S 002: 1S -27.001942934 Ry
+:CINT001 Core Integral Atom 1 2.000000
+:CINT002 Core Integral Atom 2 1.999995
+
+ DENSITY AT NUCLEUS
+ JATOM VALENCE SEMI-CORE CORE TOTAL
+:RTO001: 1 97.491835 0.000000 1392.859656 1490.351490
+:RTO002: 2 8.604509 0.000000 200.425844 209.030353
+
+ CHARGES OF NEW CHARGE DENSITY
+:NTO : INTERSTITIAL CHARGE = 3.686508
+:NTO001: CHARGE SPHERE 1 = 10.596814
+:NTO002: CHARGE SPHERE 2 = 5.716673
+
+:NEC01: NUCLEAR AND ELECTRONIC CHARGE 20.00000 19.99999
+
+ CHARGES OF OLD CHARGE DENSITY
+:OTO : INTERSTITIAL CHARGE = 3.686498
+:OTO001: CHARGE SPHERE 1 = 10.596819
+:OTO002: CHARGE SPHERE 2 = 5.716684
+
+:NEC02: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000
+
+ CONVERGENCE TEST
+:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000126
+:DTO002: DIFFERENCE IN SPHERE 2 = 0.0000285
+
+:DIS : CHARGE DISTANCE ( 0.0000285 for atom 2 spin 1) 0.0000205
+:BIG check (qbig,qrms,qtot) 0.949D-05 0.156D-04 0.205D-04
+
+******************************************************
+* MULTISECANT MIXING VER6 RELEASE 6.0 OPTIONS *
+* Standard Mode with controls *
+* Regularization 1.000E-06 *
+* Trust Region Control Active *
+* Automatic Drift Correction for Forces *
+* Max Number of Memory Steps 8 *
+******************************************************
+
+:PLANE: INTERSTITIAL TOTAL 1.24577 DISTAN 3.484E-03 %
+:CHARG: CLM CHARGE /ATOM 29.33523 DISTAN 7.605E-05 %
+
+ Step History DMIX, Red, Pred, Trust, FRMS, FABS
+ 2 2.0000E-01 1.0000E+00 1.0000E+00 1.0000E+00
+ 3 5.0000E-02 1.1309E+00 1.0000E+00 1.0000E+00
+ 4 4.9275E-02 1.0000E+00 3.5876E-01 1.7611E+00
+
+:NORMS: Nuclear, Spectral, Froebius, Shanno-Pua 0.2858E+01 0.2167E+01 0.2284E+01 0.3829E+00
+:INFO : Number of Memory Steps 3 Skipping 0
+:INFO : SLambda= 2.8584022 Max 2.8584022
+
+Eigenvalues, unscaled except for SY+YY
+ # SY Real SY Imag SS YY SY+YY Real SY+YY Imag
+ 1 1.051205E+00 0.000000E+00 5.749180E-01 2.700440E+00 5.698819E+00 0.000000E+00
+ 2 3.571670E-04 0.000000E+00 7.598530E-15 2.993510E-01 3.062333E-01 0.000000E+00
+ 3 -3.207421E-10 0.000000E+00 1.724783E-04 2.086523E-04 7.370472E-04 0.000000E+00
+
+:INFO : Increased using Multisecant Shanno-Phua
+:INFO : Singular value 5.700E+00 Weight 1.0000E+00 Projections 1.695E-04 6.322E-07
+:INFO : Singular value 3.062E-01 Weight 1.0000E+00 Projections -2.338E-03 1.665E-04
+:INFO : Singular value 7.370E-04 Weight 9.9999E-01 Projections 2.214E-03 3.220E-03
+
+:DIRM : MEMORY 3/8 RESCALE 2.11 RED 0.753 PRED 0.359 NEXT 0.063
+:INFO : Blimit 1.641E+00 1.319E+00 4.580E-01 2.416E+00
+:DIRP : |MSR1|= 1.861E-05 |PRATT|= 9.141E-05 ANGLE= 74.3 DEGREES
+:DIRQ : |MSR1|= 3.725E-05 |PRATT|= 4.462E-05 ANGLE= 14.1 DEGREES
+:DIR : |MSR1|= 4.164E-05 |PRATT|= 1.017E-04 ANGLE= 60.7 DEGREES
+:MIX : MSE1 REGULARIZATION: 2.70E-06 GREED: 0.069 Newton 1.00 0.41
+
+ CHARGES OF MIXED CHARGE DENSITY
+:CTO : INTERSTITIAL CHARGE = 3.686510
+:CTO001: CHARGE SPHERE 1 = 10.596813
+:CTO002: CHARGE SPHERE 2 = 5.716677
+
+:NEC03: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000
+
+PW CHANGE H K L Current Change Residue
+:PTO001: 0 0 0 6.56315198E-02 0.00000000E+00 -3.026E-08 0.000E+00 4.859E-07 0.000E+00
+:PTO002: -1 -1 -1 4.03939101E-02-7.87774207E-02 -1.610E-07 1.994E-07 1.577E-06 2.343E-07
+:PTO003: 1 -1 -1 4.03939101E-02 7.87774207E-02 -1.610E-07 -1.994E-07 1.577E-06 -2.343E-07
+:PTO004: 0 0 -2 -4.37910911E-02 0.00000000E+00 7.436E-07 0.000E+00 3.289E-06 0.000E+00
+:PTO005: 0 -2 -2 1.34174940E-01 0.00000000E+00 -9.378E-07 0.000E+00 3.164E-06 0.000E+00
+:PTO006: -1 -1 -3 4.25308618E-02 3.71634007E-02 4.234E-07 -7.559E-07 4.057E-06 -7.440E-07
+:PTO007: 1 -1 -3 4.25308618E-02-3.71634007E-02 4.234E-07 7.559E-07 4.057E-06 7.440E-07
+:PTO008: -2 -2 -2 4.03279509E-03-3.72356079E-03 2.866E-07 1.401E-07 1.435E-06 1.507E-07
+:PTO009: 2 -2 -2 4.03279509E-03 3.72356079E-03 2.866E-07 -1.401E-07 1.435E-06 -1.507E-07
+:PTO010: 0 0 -4 2.06417979E-02 0.00000000E+00 -1.190E-07 0.000E+00 1.350E-06 0.000E+00
+:PTO011: -1 -3 -3 2.59423441E-02-5.70432750E-03 -1.219E-08 3.967E-07 2.485E-06 3.558E-07
+:PTO012: 1 -3 -3 2.59423441E-02 5.70432750E-03 -1.219E-08 -3.967E-07 2.485E-06 -3.558E-07
+
+:ENE : ********** TOTAL ENERGY IN Ry = -595.36548338
+
+
+
+ ---------
+:ITE021: 21. ITERATION
+ ---------
+
+:NATO : 2 INDEPENDENT AND 2 TOTAL ATOMS IN UNITCELL
+ SUBSTANCE: AlN_ZB
+
+ LATTICE = F
+:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE
+:LAT : LATTICE CONSTANTS= 8.27700 8.27700 8.27700 1.571 1.571 1.571
+:VOL : UNIT CELL VOLUME = 141.76189
+ MODE OF CALCULATION IS = RELA
+ NON-SPINPOLARIZED CALCULATION
+:IFFT : FFT-parameters: 64 64 64 Factor: 2.00
+ ATOMNUMBER= 1 Al VCOUL-ZERO = -0.99548E-01
+ ATOMNUMBER= 2 N VCOUL-ZERO = 0.27401E+00
+:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1132186E-01
+:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1132186E-01
+:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.2257152E-03
+:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.2257152E-03
+:DEN : DENSITY INTEGRAL = -283.47291806 (Ry)
+ ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.94714 -0.94714
+ ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
+:VZERO:v0,v0c,v0x -1.64123 -0.94714 -0.69409 v5,v5c,v5x -1.64123 -0.94714 -0.69409
+:VZERY:v0,v0c,v0x -0.79265 0.00000 -0.79265 v5,v5c,v5x -0.79265 0.00000 -0.79265
+:VZERX:v0,v0c,v0x -0.79265 0.00000 -0.79265 v5,v5c,v5x -0.79265 0.00000 -0.79265
+
+ ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Al
+:e__0001: OVERALL ENERGY PARAMETER IS 0.2510
+ OVERALL BASIS SET ON ATOM IS LAPW
+:E0_0001: E( 0)= 0.2510
+ APW+lo
+:E0_0001: E( 0)= -6.9499 E(BOTTOM)= -7.032 E(TOP)= -6.868 1 2 168
+ LOCAL ORBITAL
+:E1_0001: E( 1)= 0.2510
+ APW+lo
+:E1_0001: E( 1)= -4.1308 E(BOTTOM)= -4.257 E(TOP)= -4.004 0 1 166
+ LOCAL ORBITAL
+
+ ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N
+:e__0002: OVERALL ENERGY PARAMETER IS 0.2510
+ OVERALL BASIS SET ON ATOM IS LAPW
+:E0_0002: E( 0)= -1.1600 E(BOTTOM)= -1.942 E(TOP)= -200.000 1 -1 195
+ APW+lo
+:E0_0002: E( 0)= 0.6510
+ LOCAL ORBITAL
+:E1_0002: E( 1)= 0.2510
+ APW+lo
+
+ K= 0.00000 0.00000 0.00000 1
+:RKM : MATRIX SIZE 738LOs: 13 RKM= 9.86 WEIGHT= 1.00 PGR:
+ EIGENVALUES ARE:
+:EIG00001: -6.9313126 -4.0991367 -4.0991367 -4.0991367 -0.6472472
+:EIG00006: 0.4505701 0.4505701 0.4505701 0.7535915 1.3678173
+:EIG00011: 1.3678173 1.3678173 1.7450457 1.7450457 1.8480704
+:EIG00016: 1.8480704 1.8480704 1.9982082 2.3548078 2.9946399
+:EIG00021: 2.9946399 2.9946399 3.7321542 3.7321542 3.7321542
+:EIG00026: 3.8502053 3.8502053 4.1264976 4.1264976 4.1264976
+:EIG00031: 4.8230982 5.0495878 5.0495878 5.0495878 5.3290432
+:EIG00036: 5.3290432 5.3290432 5.3323288 5.3323288 5.6374888
+:EIG00041: 5.6374888 5.6571211 5.8190316 5.8190316 5.8190316
+:EIG00046: 5.9014990 5.9014990 5.9014990 5.9603164 5.9603164
+
+:EIG00051: 5.9603164 6.1526627 6.1526627 6.1526627 6.3786607
+:EIG00056: 6.3786607 6.3786607 6.4758682 6.5723638 6.7400624
+:EIG00061: 6.7400624 6.7400624 8.2832051 8.4749724 8.4749724
+:EIG00066: 8.4749724 8.5231587 8.5231587 9.1923474 9.2639349
+:EIG00071: 9.2639349 9.2639349 9.9069244 9.9069244 9.9763062
+:EIG00076: 9.9763062 9.9763062 10.0551753 10.0551753 10.0551753
+:EIG00081: 10.1847031 10.1847031 10.1847031 10.4038771 10.4038771
+:EIG00086: 10.4140887 10.4140887 10.4140887
+ ********************************************************
+
+:KPT : NUMBER OF K-POINTS: 1661
+ 0.0 0.0 angle (M,z), angle (M,x) deg
+ RELATIVISTIC LOs:
+ on atom 1 e( 1 )= -4.14549999999978
+
+ RELATIVISTIC LOs:
+ on atom 2 e( 1 )= 0.300000000000000
+
+
+ SPIN-ORBIT EIGENVALUES:
+ K= 0.00000 0.00000 0.00000 1
+ MATRIX SIZE= 188 WEIGHT= 1.00
+ EIGENVALUES ARE:
+ -6.9313126 -6.9313126 -4.1206443 -4.1206443 -4.0884004
+ -4.0884004 -4.0884004 -4.0884004 -0.6472472 -0.6472472
+ 0.4496414 0.4496414 0.4510342 0.4510342 0.4510342
+ 0.4510342 0.7535915 0.7535915 1.3653875 1.3653875
+ 1.3690358 1.3690358 1.3690358 1.3690358 1.7450457
+ 1.7450457 1.7450457 1.7450457 1.8477847 1.8477847
+ 1.8482140 1.8482140 1.8482140 1.8482140 1.9982082
+ 1.9982082 2.3548078 2.3548078 2.9929375 2.9929375
+
+ 2.9954930 2.9954930 2.9954930 2.9954930 3.7318731
+ 3.7318731 3.7322957 3.7322957 3.7322957 3.7322957
+ 3.8502054 3.8502054 3.8502054 3.8502054 4.1264904
+ 4.1264904 4.1265013 4.1265013 4.1265013 4.1265013
+ 4.8230982 4.8230982 5.0489082 5.0489082 5.0499266
+ 5.0499266 5.0499266 5.0499266 5.3285602 5.3285602
+ 5.3292832 5.3292832 5.3292832 5.3292832 5.3323316
+ 5.3323316 5.3323316 5.3323316 5.6374888 5.6374888
+
+ 5.6374888 5.6374888 5.6571211 5.6571211 5.8190273
+ 5.8190273 5.8190273 5.8190273 5.8190403 5.8190403
+ 5.9014933 5.9014933 5.9015019 5.9015019 5.9015019
+ 5.9015019 5.9603124 5.9603124 5.9603184 5.9603184
+ 5.9603184 5.9603184 6.1511656 6.1511656 6.1534126
+ 6.1534126 6.1534126 6.1534126 6.3785834 6.3785834
+ 6.3786996 6.3786996 6.3786996 6.3786996 6.4758682
+ 6.4758682 6.5723638 6.5723638 6.7384571 6.7384571
+
+ 6.7408725 6.7408725 6.7408725 6.7408725 8.2832051
+ 8.2832051 8.4746508 8.4746508 8.4751335 8.4751335
+ 8.4751335 8.4751335 8.5231587 8.5231587 8.5231587
+ 8.5231587 9.1923474 9.1923474 9.2637432 9.2637432
+ 9.2640309 9.2640309 9.2640309 9.2640309 9.9069244
+ 9.9069244 9.9069244 9.9069244 9.9762132 9.9762132
+ 9.9763530 9.9763530 9.9763530 9.9763530
+ ********************************************************
+ Insulator, EF-inconsistency corrected
+:GAP : 0.2434 Ry = 3.310 eV (provided you have a proper k-mesh)
+ Bandranges (emin - emax) and occupancy:
+:BAN00006: 6 -4.088987 -4.088400 1.00000000
+:BAN00007: 7 -4.088783 -4.088400 1.00000000
+:BAN00008: 8 -4.088751 -4.088400 1.00000000
+:BAN00009: 9 -0.647247 -0.448164 1.00000000
+:BAN00010: 10 -0.647247 -0.447884 1.00000000
+:BAN00011: 11 0.022797 0.449641 1.00000000
+:BAN00012: 12 0.022797 0.449641 1.00000000
+:BAN00013: 13 0.170568 0.451034 1.00000000
+:BAN00014: 14 0.170571 0.451034 1.00000000
+:BAN00015: 15 0.253404 0.451034 1.00000000
+:BAN00016: 16 0.254167 0.451034 1.00000000
+:BAN00017: 17 0.694433 1.036867 0.00000000
+:BAN00018: 18 0.694433 1.036917 0.00000000
+:BAN00019: 19 1.072872 1.365387 0.00000000
+:BAN00020: 20 1.073071 1.365387 0.00000000
+:BAN00021: 21 1.229562 1.469167 0.00000000
+ Energy to separate low and high energystates: -0.02720
+
+
+:NOE : NUMBER OF ELECTRONS = 16.000
+
+:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4510342173
+:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
+
+
+
+
+:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 13.000 Al
+
+ LMMAX 6
+ LM= 0 0 4 0 4 4 6 0 6 4 -3 2
+
+:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.5969 (RMT= 1.7500 )
+:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
+:QTL001: 2.2417 6.2503 0.0932 0.0097 0.0000 0.0000 0.0000 0.0185 0.0745 0.0000 0.0000 0.0000
+ Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
+:EPL001: 2.0460 -6.7725 6.0082 -4.0738 0.0125 -0.4868 0.0019 -0.5153
+ Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
+:EPH001: 0.1955 0.1674 0.2424 0.2893 0.0808 0.3248 0.0079 0.3131
+
+
+
+
+:POS002: ATOM 2 X,Y,Z = 0.25000 0.25000 0.25000 MULT= 1 ZZ= 7.000 N
+
+ LMMAX 6
+ LM= 0 0 4 0 4 4 6 0 6 4 -3 2
+
+:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 3.7166 (RMT= 1.4900 )
+:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G
+:QTL002: 1.1764 2.5350 0.0045 0.0000 0.0000 0.0000 0.0000 0.0010 0.0035 0.0000 0.0000 0.0000
+ Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
+:EPL002: 1.1048 -0.5027 0.0041 -0.8966 0.0000 10.0000 0.0000 10.0000
+ Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
+:EPH002: 0.0717 0.1968 2.5312 0.3009 0.0043 0.2844 0.0000 10.0000
+
+:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 16.000000
+
+:SUM : SUM OF EIGENVALUES = -37.818218359
+
+
+ 1.ATOM Al 1 CORE STATES
+:1S 001: 1S -110.035221408 Ry
+
+ 2.ATOM N 1 CORE STATES
+:1S 002: 1S -27.001952042 Ry
+:CINT001 Core Integral Atom 1 2.000000
+:CINT002 Core Integral Atom 2 1.999995
+
+ DENSITY AT NUCLEUS
+ JATOM VALENCE SEMI-CORE CORE TOTAL
+:RTO001: 1 97.491837 0.000000 1392.859647 1490.351484
+:RTO002: 2 8.604518 0.000000 200.425865 209.030383
+
+ CHARGES OF NEW CHARGE DENSITY
+:NTO : INTERSTITIAL CHARGE = 3.686503
+:NTO001: CHARGE SPHERE 1 = 10.596813
+:NTO002: CHARGE SPHERE 2 = 5.716678
+
+:NEC01: NUCLEAR AND ELECTRONIC CHARGE 20.00000 19.99999
+
+ CHARGES OF OLD CHARGE DENSITY
+:OTO : INTERSTITIAL CHARGE = 3.686510
+:OTO001: CHARGE SPHERE 1 = 10.596813
+:OTO002: CHARGE SPHERE 2 = 5.716677
+
+:NEC02: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000
+
+ CONVERGENCE TEST
+:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000019
+:DTO002: DIFFERENCE IN SPHERE 2 = 0.0000035
+
+:DIS : CHARGE DISTANCE ( 0.0000035 for atom 2 spin 1) 0.0000027
+:BIG check (qbig,qrms,qtot) 0.117D-05 0.200D-05 0.271D-05
+
+******************************************************
+* MULTISECANT MIXING VER6 RELEASE 6.0 OPTIONS *
+* Standard Mode with controls *
+* Regularization 1.000E-06 *
+* Trust Region Control Active *
+* Automatic Drift Correction for Forces *
+* Max Number of Memory Steps 8 *
+******************************************************
+
+:PLANE: INTERSTITIAL TOTAL 1.24576 DISTAN 3.451E-03 %
+:CHARG: CLM CHARGE /ATOM 29.33523 DISTAN 1.275E-05 %
+
+ Step History DMIX, Red, Pred, Trust, FRMS, FABS
+ 2 2.0000E-01 1.0000E+00 1.0000E+00 1.0000E+00
+ 3 5.0000E-02 1.1309E+00 1.0000E+00 1.0000E+00
+ 4 4.9275E-02 7.5251E-01 3.5876E-01 1.7611E+00
+ 5 6.8703E-02 1.0000E+00 6.2822E-02 2.4163E+00
+
+:NORMS: Nuclear, Spectral, Froebius, Shanno-Pua 0.1625E+01 0.1129E+01 0.1284E+01 0.7413E+00
+:INFO : Number of Memory Steps 4 Skipping 0
+:INFO : SLambda= 1.6246746 Max 1.6246746
+
+Eigenvalues, unscaled except for SY+YY
+ # SY Real SY Imag SS YY SY+YY Real SY+YY Imag
+ 1 2.336391E+00 0.000000E+00 2.283521E+00 2.909352E+00 6.633252E+00 0.000000E+00
+ 2 3.904753E-01 0.000000E+00 1.442154E-01 9.283997E-01 1.632490E+00 0.000000E+00
+ 3 8.369186E-07 0.000000E+00 8.569303E-15 1.622477E-01 1.645288E-01 0.000000E+00
+ 4 -1.856159E-11 0.000000E+00 2.158291E-08 9.099798E-08 1.465687E-07 0.000000E+00
+
+:INFO : Increased using Multisecant Shanno-Phua
+:INFO : Singular value 6.643E+00 Weight 1.0000E+00 Projections 1.239E-04 -6.984E-07
+:INFO : Singular value 1.630E+00 Weight 1.0000E+00 Projections -2.020E-05 3.475E-06
+:INFO : Singular value 1.645E-01 Weight 1.0000E+00 Projections -9.378E-05 1.512E-04
+:INFO : Singular value 1.466E-07 Weight 2.5316E-03 Projections 1.233E-05 -4.280E-05
+
+:DIRM : MEMORY 4/8 RESCALE 1.43 RED 0.810 PRED 0.063 NEXT 0.086
+:INFO : Blimit 2.430E+00 1.439E+00 6.960E-01 4.007E+00
+:DIRP : |MSR1|= 8.239E-08 |PRATT|= 6.137E-05 ANGLE= 75.4 DEGREES
+:DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES
+:DIR : |MSR1|= 5.607E-07 |PRATT|= 6.182E-05 ANGLE= 85.7 DEGREES
+:MIX : MSE1 REGULARIZATION: 2.91E-06 GREED: 0.104 Newton 1.00 0.01
+
+ CHARGES OF MIXED CHARGE DENSITY
+:CTO : INTERSTITIAL CHARGE = 3.686510
+:CTO001: CHARGE SPHERE 1 = 10.596813
+:CTO002: CHARGE SPHERE 2 = 5.716678
+
+:NEC03: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000
+
+PW CHANGE H K L Current Change Residue
+:PTO001: 0 0 0 6.56315194E-02 0.00000000E+00 -3.830E-10 0.000E+00 5.200E-07 0.000E+00
+:PTO002: -1 -1 -1 4.03939138E-02-7.87774217E-02 3.708E-09 -1.007E-09 1.804E-06 -6.784E-08
+:PTO003: 1 -1 -1 4.03939138E-02 7.87774217E-02 3.708E-09 1.007E-09 1.804E-06 6.784E-08
+:PTO004: 0 0 -2 -4.37910871E-02 0.00000000E+00 4.052E-09 0.000E+00 2.517E-06 0.000E+00
+:PTO005: 0 -2 -2 1.34174939E-01 0.00000000E+00 -8.438E-10 0.000E+00 4.366E-06 0.000E+00
+:PTO006: -1 -1 -3 4.25308612E-02 3.71633994E-02 -6.114E-10 -1.296E-09 3.726E-06 9.743E-08
+:PTO007: 1 -1 -3 4.25308612E-02-3.71633994E-02 -6.114E-10 1.296E-09 3.726E-06 -9.743E-08
+:PTO008: -2 -2 -2 4.03279622E-03-3.72356267E-03 1.125E-09 -1.883E-09 1.161E-06 -4.780E-09
+:PTO009: 2 -2 -2 4.03279622E-03 3.72356267E-03 1.125E-09 1.883E-09 1.161E-06 4.780E-09
+:PTO010: 0 0 -4 2.06417985E-02 0.00000000E+00 6.005E-10 0.000E+00 1.530E-06 0.000E+00
+:PTO011: -1 -3 -3 2.59423468E-02-5.70432747E-03 2.720E-09 3.560E-11 2.582E-06 -6.293E-08
+:PTO012: 1 -3 -3 2.59423468E-02 5.70432747E-03 2.720E-09 -3.560E-11 2.582E-06 6.293E-08
+
+:ENE : ********** TOTAL ENERGY IN Ry = -595.36548332
+
diff --git a/tests/data/parsers/wien2k/AlN/AlN_ZB.struct b/tests/data/parsers/wien2k/AlN/AlN_ZB.struct
new file mode 100644
index 0000000000000000000000000000000000000000..8eb153f4aedb01fd99c5028ef590866668dc5836
--- /dev/null
+++ b/tests/data/parsers/wien2k/AlN/AlN_ZB.struct
@@ -0,0 +1,113 @@
+AlN_ZB
+F LATTICE,NONEQUIV.ATOMS: 2
+MODE OF CALC=RELA unit=bohr
+ 8.277004 8.277004 8.277004 90.000000 90.000000 90.000000
+ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
+ MULT= 1 ISPLIT= 2
+Al NPT= 781 R0=0.00010000 RMT= 1.75000 Z: 13.0
+LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
+ 0.0000000 1.0000000 0.0000000
+ 0.0000000 0.0000000 1.0000000
+ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000
+ MULT= 1 ISPLIT= 2
+N NPT= 781 R0=0.00010000 RMT= 1.49000 Z: 7.0
+LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
+ 0.0000000 1.0000000 0.0000000
+ 0.0000000 0.0000000 1.0000000
+ 24 NUMBER OF SYMMETRY OPERATIONS
+ 1 0 0 0.00000000
+ 0-1 0 0.00000000
+ 0 0-1 0.00000000
+ 1
+ 1 0 0 0.00000000
+ 0 0-1 0.00000000
+ 0-1 0 0.00000000
+ 2
+ 0 1 0 0.00000000
+-1 0 0 0.00000000
+ 0 0-1 0.00000000
+ 3
+ 0 0 1 0.00000000
+-1 0 0 0.00000000
+ 0-1 0 0.00000000
+ 4
+ 0 1 0 0.00000000
+ 0 0-1 0.00000000
+-1 0 0 0.00000000
+ 5
+ 0 0 1 0.00000000
+ 0-1 0 0.00000000
+-1 0 0 0.00000000
+ 6
+ 0-1 0 0.00000000
+ 1 0 0 0.00000000
+ 0 0-1 0.00000000
+ 7
+ 0 0-1 0.00000000
+ 1 0 0 0.00000000
+ 0-1 0 0.00000000
+ 8
+-1 0 0 0.00000000
+ 0 1 0 0.00000000
+ 0 0-1 0.00000000
+ 9
+-1 0 0 0.00000000
+ 0 0 1 0.00000000
+ 0-1 0 0.00000000
+ 10
+ 0-1 0 0.00000000
+ 0 0-1 0.00000000
+ 1 0 0 0.00000000
+ 11
+ 0 0-1 0.00000000
+ 0-1 0 0.00000000
+ 1 0 0 0.00000000
+ 12
+ 0 0 1 0.00000000
+ 0 1 0 0.00000000
+ 1 0 0 0.00000000
+ 13
+ 0 1 0 0.00000000
+ 0 0 1 0.00000000
+ 1 0 0 0.00000000
+ 14
+-1 0 0 0.00000000
+ 0 0-1 0.00000000
+ 0 1 0 0.00000000
+ 15
+-1 0 0 0.00000000
+ 0-1 0 0.00000000
+ 0 0 1 0.00000000
+ 16
+ 0 0 1 0.00000000
+ 1 0 0 0.00000000
+ 0 1 0 0.00000000
+ 17
+ 0 1 0 0.00000000
+ 1 0 0 0.00000000
+ 0 0 1 0.00000000
+ 18
+ 0 0-1 0.00000000
+ 0 1 0 0.00000000
+-1 0 0 0.00000000
+ 19
+ 0-1 0 0.00000000
+ 0 0 1 0.00000000
+-1 0 0 0.00000000
+ 20
+ 0 0-1 0.00000000
+-1 0 0 0.00000000
+ 0 1 0 0.00000000
+ 21
+ 0-1 0 0.00000000
+-1 0 0 0.00000000
+ 0 0 1 0.00000000
+ 22
+ 1 0 0 0.00000000
+ 0 0 1 0.00000000
+ 0 1 0 0.00000000
+ 23
+ 1 0 0 0.00000000
+ 0 1 0 0.00000000
+ 0 0 1 0.00000000
+ 24
diff --git a/tests/data/parsers/nwchem/geo_output.out b/tests/data/proc/match/geo_output.out
similarity index 100%
rename from tests/data/parsers/nwchem/geo_output.out
rename to tests/data/proc/match/geo_output.out
diff --git a/tests/data/proc/match/si.out b/tests/data/proc/match/si.out
new file mode 100644
index 0000000000000000000000000000000000000000..81ff9844dfefbbb001b527ab4b13e4419c6ff0af
--- /dev/null
+++ b/tests/data/proc/match/si.out
@@ -0,0 +1,623 @@
+date ma 10.10.2016 13.59.45 +0300
+hostname lenovo700
+system Linux lenovo700 4.4.0-38-generic #57-Ubuntu SMP Tue Sep 6 15:42:33 UTC 2016 x86_64 x86_64 x86_64 GNU/Linux
+user lauri
+output data in /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/crystal/parser/parser-crystal/crystalparser/regtest/crystal14/single_point/dft/si.out
+crystal executable in /home/lauri/crystal14/bin/Linux-ifort_XE_openmpi_emt64/v1_0_1
+input data in /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/crystal/parser/parser-crystal/crystalparser/regtest/crystal14/single_point/dft/si.d12
+temporary directory /home/lauri/tmp15790_lauri
+TEST08 - SILICON STO-3G
+CRYSTAL
+0 0 0
+227
+5.42
+1
+14 .125 .125 .125
+RAYCOV
+1
+1 0.55
+END
+14 3
+1 0 3 2. 0.
+1 1 3 8. 0.
+1 1 3 4. 0.
+99 0
+END
+SETPRINT
+1
+66 -999
+DFT
+EXCHANGE
+BECKE
+CORRELAT
+PZ
+END
+SHRINK
+4 4
+TOLDEE
+7
+NODIRECT
+END
+
+
+
+ *******************************************************************************
+ * *
+ * CRYSTAL14 *
+ * public : 1.0.4 - Feb 23rd, 2016 *
+ * HTTP://WWW.CRYSTAL.UNITO.IT *
+ * *
+ * MAIN AUTHORS *
+ * *
+ * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), *
+ * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), *
+ * K. DOLL(5), N.M. HARRISON(2,6), I. J. BUSH(7), Ph. D'ARCO(8), *
+ * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8) *
+ * *
+ * CONTRIBUTIONS TO THE CURRENT RELEASE HAVE BEEN GIVEN BY *
+ * *
+ * L. MASCHIO(1,11), S. CASASSA(1,11), A. ERBA(1,11), M. FERRABONE(1,11), *
+ * M. DE LA PIERRE(1,11), M. FERRERO(1,11), V. LACIVITA(1,11), *
+ * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), *
+ * M. RERAT(14), B. KIRTMAN(15), R. DEMICHELIS(1,16) *
+ * *
+ * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) *
+ * http://www.crystal.unito.it *
+ * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) *
+ * http://www.stfc.ac.uk/CSE/randd/cmg/CRYSTAL/25806.aspx *
+ * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) *
+ * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) *
+ * (5) UNIVERSITAET ULM - ULM (GERMANY); (6) IMPERIAL COLLEGE - LONDON (UK) *
+ * (7) NAG - OXFORD (UK); (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) *
+ * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) *
+ *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) *
+ *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) *
+ *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) *
+ *(13) UNIVERSITY OF STOCKHOLM - STOCKHOLM (SWEDEN) *
+ *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) *
+ *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) *
+ *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) *
+ * *
+ ********************************************************************************
+ EEEEEEEEEE STARTING DATE 10 10 2016 TIME 13:59:45.2
+ TEST08 - SILICON STO-3G
+
+ CRYSTAL CALCULATION
+ (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY)
+ CRYSTAL FAMILY : CUBIC
+ CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL
+
+ SPACE GROUP (CENTROSYMMETRIC) : F D 3 M
+
+ LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL
+ A B C ALPHA BETA GAMMA
+ 5.42000 5.42000 5.42000 90.00000 90.00000 90.00000
+
+
+ NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 1
+
+ INPUT COORDINATES
+
+ ATOM AT. N. COORDINATES
+ 1 14 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01
+
+ *******************************************************************************
+
+ << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL
+
+ *******************************************************************************
+
+ LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL
+ A B C ALPHA BETA GAMMA VOLUME
+ 3.83252 3.83252 3.83252 60.00000 60.00000 60.00000 39.805022
+
+ COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS)
+
+ N. ATOM EQUIV AT. N. X Y Z
+
+ 1 1 1 14 SI 1.25000000000E-01 1.25000000000E-01 1.25000000000E-01
+ 2 1 2 14 SI -1.25000000000E-01 -1.25000000000E-01 -1.25000000000E-01
+
+ NUMBER OF SYMMETRY OPERATORS : 48
+ *******************************************************************************
+ * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM
+ *******************************************************************************
+
+ GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP
+ *******************************************************************************
+ * MODIFICATION OF ATOMIC RADII
+ *******************************************************************************
+ AT. NO. OLD RADIUS NEW RADIUS
+ 1 0.680 0.550
+
+ GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14
+ NO.OF VECTORS CREATED 6999 STARS 105 RMAX 76.64647 BOHR
+
+ GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3
+ (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500)
+ *******************************************************************************
+ LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM
+ PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME= 39.805022 - DENSITY 2.334 g/cm^3
+ A B C ALPHA BETA GAMMA
+ 3.83251875 3.83251875 3.83251875 60.000000 60.000000 60.000000
+ *******************************************************************************
+ ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 2
+ ATOM X/A Y/B Z/C
+ *******************************************************************************
+ 1 T 14 SI 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01
+ 2 F 14 SI -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01
+
+ TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL
+ -1.0000 1.0000 1.0000 1.0000 -1.0000 1.0000 1.0000 1.0000 -1.0000
+
+ *******************************************************************************
+ CRYSTALLOGRAPHIC CELL (VOLUME= 159.22008800)
+ A B C ALPHA BETA GAMMA
+ 5.42000000 5.42000000 5.42000000 90.000000 90.000000 90.000000
+
+ COORDINATES IN THE CRYSTALLOGRAPHIC CELL
+ ATOM X/A Y/B Z/C
+ *******************************************************************************
+ 1 T 14 SI 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01
+ 2 F 14 SI -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01
+
+ T = ATOM BELONGING TO THE ASYMMETRIC UNIT
+
+ **** 48 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS
+ **** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME
+ V INV ROTATION MATRICES TRANSLATORS
+ 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00
+ 2 2 0.00 1.00 0.00 1.00 -0.00 -0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50
+ 3 3 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.50 0.00 0.00
+ 4 4 0.00 0.00 1.00 -1.00 -1.00 -1.00 1.00 -0.00 -0.00 0.00 0.50 0.00
+ 5 6 0.00 0.00 1.00 1.00 -0.00 -0.00 0.00 1.00 0.00 0.00 0.00 0.00
+ 6 5 0.00 1.00 0.00 0.00 0.00 1.00 1.00 -0.00 -0.00 0.00 0.00 0.00
+ 7 8 1.00 -0.00 -0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.50
+ 8 7 1.00 -0.00 -0.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.50 0.00
+ 9 10 -1.00 -1.00 -1.00 0.00 1.00 0.00 1.00 -0.00 -0.00 0.50 0.00 0.00
+ 10 9 0.00 0.00 1.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50
+ 11 12 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.50 0.00
+ 12 11 -1.00 -1.00 -1.00 1.00 -0.00 -0.00 0.00 0.00 1.00 0.50 0.00 0.00
+ 13 13 0.00 -1.00 -0.00 -1.00 0.00 0.00 0.00 -0.00 -1.00 0.00 0.00 0.00
+ 14 14 -1.00 0.00 0.00 0.00 -1.00 -0.00 1.00 1.00 1.00 0.00 0.00 0.50
+ 15 16 0.00 -0.00 -1.00 1.00 1.00 1.00 0.00 -1.00 -0.00 0.00 0.50 0.00
+ 16 15 1.00 1.00 1.00 0.00 -0.00 -1.00 -1.00 0.00 0.00 0.50 0.00 0.00
+ 17 17 -1.00 0.00 0.00 0.00 -0.00 -1.00 0.00 -1.00 -0.00 0.00 0.00 0.00
+ 18 18 0.00 -0.00 -1.00 0.00 -1.00 -0.00 -1.00 0.00 0.00 0.00 0.00 0.00
+ 19 21 0.00 -0.00 -1.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50
+ 20 22 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 -1.00 -0.00 0.50 0.00 0.00
+ 21 19 0.00 -1.00 -0.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.50 0.00
+ 22 20 0.00 -1.00 -0.00 0.00 -0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.50
+ 23 23 1.00 1.00 1.00 0.00 -1.00 -0.00 0.00 -0.00 -1.00 0.50 0.00 0.00
+ 24 24 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 -0.00 -1.00 0.00 0.50 0.00
+ 25 25 -1.00 0.00 0.00 0.00 -1.00 -0.00 0.00 -0.00 -1.00 0.00 0.00 0.00
+ 26 26 0.00 -1.00 -0.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50
+ 27 27 1.00 1.00 1.00 0.00 -0.00 -1.00 0.00 -1.00 -0.00 0.50 0.00 0.00
+ 28 28 0.00 -0.00 -1.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.50 0.00
+ 29 30 0.00 -0.00 -1.00 -1.00 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 0.00
+ 30 29 0.00 -1.00 -0.00 0.00 -0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00
+ 31 32 -1.00 0.00 0.00 0.00 -0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.50
+ 32 31 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 -1.00 -0.00 0.00 0.50 0.00
+ 33 34 1.00 1.00 1.00 0.00 -1.00 -0.00 -1.00 0.00 0.00 0.50 0.00 0.00
+ 34 33 0.00 -0.00 -1.00 0.00 -1.00 -0.00 1.00 1.00 1.00 0.00 0.00 0.50
+ 35 36 0.00 -1.00 -0.00 1.00 1.00 1.00 0.00 -0.00 -1.00 0.00 0.50 0.00
+ 36 35 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 -0.00 -1.00 0.50 0.00 0.00
+ 37 37 0.00 1.00 0.00 1.00 -0.00 -0.00 0.00 0.00 1.00 0.00 0.00 0.00
+ 38 38 1.00 -0.00 -0.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50
+ 39 40 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.50 0.00
+ 40 39 -1.00 -1.00 -1.00 0.00 0.00 1.00 1.00 -0.00 -0.00 0.50 0.00 0.00
+ 41 41 1.00 -0.00 -0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00
+ 42 42 0.00 0.00 1.00 0.00 1.00 0.00 1.00 -0.00 -0.00 0.00 0.00 0.00
+ 43 45 0.00 0.00 1.00 1.00 -0.00 -0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50
+ 44 46 -1.00 -1.00 -1.00 1.00 -0.00 -0.00 0.00 1.00 0.00 0.50 0.00 0.00
+ 45 43 0.00 1.00 0.00 -1.00 -1.00 -1.00 1.00 -0.00 -0.00 0.00 0.50 0.00
+ 46 44 0.00 1.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.50
+ 47 47 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.50 0.00 0.00
+ 48 48 1.00 -0.00 -0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.50 0.00
+
+ DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM)
+ X Y Z
+ 0.000000000000E+00 0.271000000000E+01 0.271000000000E+01
+ 0.271000000000E+01 0.000000000000E+00 0.271000000000E+01
+ 0.271000000000E+01 0.271000000000E+01 0.000000000000E+00
+
+
+ CARTESIAN COORDINATES - PRIMITIVE CELL
+ *******************************************************************************
+ * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM)
+ *******************************************************************************
+ 1 14 SI 6.775000000000E-01 6.775000000000E-01 6.775000000000E-01
+ 2 14 SI -6.775000000000E-01 -6.775000000000E-01 -6.775000000000E-01
+
+ *******************************************************************************
+ LOCAL ATOMIC FUNCTIONS BASIS SET
+ *******************************************************************************
+ ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF
+ *******************************************************************************
+ 1 SI 1.280 1.280 1.280
+ 1 S
+ 4.078E+02 1.543E-01 0.000E+00 0.000E+00
+ 7.428E+01 5.353E-01 0.000E+00 0.000E+00
+ 2.010E+01 4.446E-01 0.000E+00 0.000E+00
+ 2- 5 SP
+ 2.319E+01-9.997E-02 1.559E-01 0.000E+00
+ 5.390E+00 3.995E-01 6.077E-01 0.000E+00
+ 1.753E+00 7.001E-01 3.920E-01 0.000E+00
+ 6- 9 SP
+ 1.479E+00-2.196E-01 1.059E-02 0.000E+00
+ 4.126E-01 2.256E-01 5.952E-01 0.000E+00
+ 1.615E-01 9.004E-01 4.620E-01 0.000E+00
+ 2 SI -1.280 -1.280 -1.280
+ INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION
+ INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 %
+ INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE
+ INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb
+ INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb
+
+ *******************************************************************************
+ NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID
+ NEW DEFAULT: LEVEL SHIFTER 6 0
+ IF THE SYSTEM IS A METAL USE KEYWORD NOSHIFT
+ *******************************************************************************
+
+ WARNING **** RDDFTP **** PZ FUNCTIONAL MAY GIVE PROBLEMS IF OPTIMIZING GEOMETRY
+ INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 7
+ INFORMATION **** READM2 **** MONO- AND BI-ELECTRON INTEGRALS WRITTEN ON DISK (NO DIRECT SCF)
+ *******************************************************************************
+ N. OF ATOMS PER CELL 2 COULOMB OVERLAP TOL (T1) 10** -6
+ NUMBER OF SHELLS 6 COULOMB PENETRATION TOL (T2) 10** -6
+ NUMBER OF AO 18 EXCHANGE OVERLAP TOL (T3) 10** 20
+ N. OF ELECTRONS PER CELL 28 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** 20
+ CORE ELECTRONS PER CELL 20 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** 20
+ N. OF SYMMETRY OPERATORS 48 POLE ORDER IN MONO ZONE 4
+ *******************************************************************************
+ TYPE OF CALCULATION : RESTRICTED CLOSED SHELL
+ KOHN-SHAM HAMILTONIAN
+
+ (EXCHANGE)[CORRELATION] FUNCTIONAL:(BECKE 88)[PERDEW-ZUNGER]
+
+ EIGENVALUE LEVEL SHIFTING OF 0.600 HARTREE
+
+ CAPPA:IS1 4;IS2 4;IS3 4; K PTS MONK NET 8; SYMMOPS:K SPACE 48;G SPACE 48
+
+ *******************************************************************************
+ MAX NUMBER OF SCF CYCLES 50 CONVERGENCE ON DELTAP 10**-17
+ WEIGHT OF F(I) IN F(I+1) 30% CONVERGENCE ON ENERGY 10**- 7
+ EIGENVALUE LEVEL SHIFTING OF 0.600 HARTREE
+ SHRINK. FACT.(MONKH.) 4 4 4 NUMBER OF K POINTS IN THE IBZ 8
+ SHRINKING FACTOR(GILAT NET) 4 NUMBER OF K POINTS(GILAT NET) 8
+ *******************************************************************************
+ *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 4)
+ 1-R( 0 0 0) 2-C( 1 0 0) 3-R( 2 0 0) 4-C( 1 1 0)
+ 5-C( 2 1 0) 6-C( 3 1 0) 7-R( 2 2 0) 8-C( 3 2 1)
+
+ DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.)
+ X Y Z X Y Z
+ 0.0000000 5.1211578 5.1211578 -0.6134536 0.6134536 0.6134536
+ 5.1211578 0.0000000 5.1211578 0.6134536 -0.6134536 0.6134536
+ 5.1211578 5.1211578 0.0000000 0.6134536 0.6134536 -0.6134536
+
+ DISK SPACE FOR EIGENVECTORS (FTN 10) 4212 REALS
+
+ SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED
+
+ MATRIX SIZE: P(G) 4450, F(G) 2402, P(G) IRR 225, F(G) IRR 225
+ MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 55
+
+ INFORMATION **** GENBUF **** COULOMB BIPO BUFFER LENGTH (WORDS) = 56450
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.01 TCPU 0.01
+
+ NEIGHBORS OF THE NON-EQUIVALENT ATOMS
+
+ N = NUMBER OF NEIGHBORS AT DISTANCE R
+ ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES)
+ 1 SI 4 2.3469 4.4351 2 SI 0 0 0 2 SI 1 0 0 2 SI 0 1 0
+ 2 SI 0 0 1
+ 1 SI 12 3.8325 7.2424 1 SI -1 0 0 1 SI 1 0 0 1 SI -1 0 1
+ 1 SI 1 0-1 1 SI -1 1 0 1 SI 1-1 0
+ 1 SI 0-1 0 1 SI 0 1 0 1 SI 0-1 1
+ 1 SI 0 1-1 1 SI 0 0-1 1 SI 0 0 1
+ 1 SI 12 4.4940 8.4925 2 SI 1 0-1 2 SI -1 0 1 2 SI 1-1 0
+ 2 SI -1 1 0 2 SI 0 1-1 2 SI 0-1 1
+ 2 SI 1 1-1 2 SI 1-1 1 2 SI -1 1 1
+ 2 SI 1 1 0 2 SI 1 0 1 2 SI 0 1 1
+ 1 SI 6 5.4200 10.2423 1 SI -1-1 1 1 SI 1 1-1 1 SI -1 1-1
+ 1 SI 1-1 1 1 SI -1 1 1 1 SI 1-1-1
+ 1 SI 12 5.9063 11.1613 2 SI -1 0 0 2 SI 0-1 0 2 SI 0 0-1
+ 2 SI 2 0-1 2 SI 2-1 0 2 SI -1 0 2
+ 2 SI -1 2 0 2 SI 0 2-1 2 SI 0-1 2
+ 2 SI 2 0 0 2 SI 0 2 0 2 SI 0 0 2
+ 1 SI 24 6.6381 12.5442 1 SI -2 0 1 1 SI 2 0-1 1 SI -2 1 0
+ 1 SI 2-1 0 1 SI -2 1 1 1 SI 2-1-1
+ 1 SI -1-1 0 1 SI 1 1 0 1 SI -1-1 2
+ 1 SI 1 1-2 1 SI -1 0-1 1 SI 1 0 1
+ 1 SI -1 0 2 1 SI 1 0-2 1 SI -1 2-1
+ 1 SI 1-2 1 1 SI -1 2 0 1 SI 1-2 0
+ 1 SI 0-2 1 1 SI 0 2-1 1 SI 0-1-1
+ 1 SI 0 1 1 1 SI 0-1 2 1 SI 0 1-2
+
+
+ THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.01 TCPU 0.01
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.01 TCPU 0.01
+ INFORMATION **** GENBUF **** COULOMB BIPO BUFFER LENGTH (WORDS) = 56450
+ INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 0
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONIRR TELAPSE 0.02 TCPU 0.02
+
+ DFT PARAMETERS
+
+ ATOM ELECTRONS NET CHARGE R(ANGSTROM)
+ 1 14 SI 14.0000 0.0000 1.17000000
+
+ SIZE OF GRID= 1583
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 0.18 TCPU 0.18
+ BECKE WEIGHT FUNCTION
+ RADSAFE = 2.00
+ TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14
+
+ RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R)
+
+ ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT):
+ 1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5)
+ 5( 12[ 350]9999.0)
+
+ GAUSS70 FOR COULOMB GAUSS70 FOR EXCHANGE
+ **SHELL_ORTHODOX** SPACE FOR BIEL. INTEGRALS 1 BUFFERS
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHLC TELAPSE 0.22 TCPU 0.21
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMAD TELAPSE 0.23 TCPU 0.23
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 0.23 TCPU 0.23
+ EEEEEEEEEE INT_CALC TERMINATION DATE 10 10 2016 TIME 13:59:45.4
+
+ *******************************************************************************
+ TEST08 - SILICON STO-3G
+ CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL
+ *******************************************************************************
+
+ CAPPA:IS1 4;IS2 4;IS3 4; K PTS MONK NET 8; SYMMOPS:K SPACE 48;G SPACE 48
+
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 0.23 TCPU 0.23
+
+ AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
+ ATOMIC WAVEFUNCTION(S)
+
+
+ NUCLEAR CHARGE 14.0 SYMMETRY SPECIES S P
+ N. ELECTRONS 14.0 NUMBER OF PRIMITIVE GTOS 9 6
+ NUMBER OF CONTRACTED GTOS 3 2
+ NUMBER OF CLOSED SHELLS 3 1
+ OPEN SHELL OCCUPATION 0 2
+
+ ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY
+ 14.0 4 -2.854661871E+02 2.826751667E+02 -2.009873596E+00 6.8E-07
+
+ AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
+
+ CHARGE NORMALIZATION FACTOR 1.00000000
+ TOTAL ATOMIC CHARGES:
+ 14.0000000 14.0000000
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.23 TCPU 0.23
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL2 TELAPSE 0.23 TCPU 0.23
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.23 TCPU 0.23
+ NUMERICALLY INTEGRATED DENSITY 28.0000654140
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.27 TCPU 0.27
+ CYC 0 ETOT(AU) -5.730466534391E+02 DETOT -5.73E+02 tst 0.00E+00 PX 1.00E+00
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.27 TCPU 0.27
+ INSULATING STATE
+ TOP OF VALENCE BANDS - BAND 14; K 1; EIG 2.7350370E-02 AU
+ BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.1833098E-01 AU
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.27 TCPU 0.27
+ CHARGE NORMALIZATION FACTOR 1.00000000
+ TOTAL ATOMIC CHARGES:
+ 14.0000000 14.0000000
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.27 TCPU 0.27
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL2 TELAPSE 0.27 TCPU 0.27
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.27 TCPU 0.27
+ NUMERICALLY INTEGRATED DENSITY 28.0000663084
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.35 TCPU 0.35
+ CYC 1 ETOT(AU) -5.732997929797E+02 DETOT -2.53E-01 tst 0.00E+00 PX 1.00E+00
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.36 TCPU 0.35
+ INSULATING STATE
+ TOP OF VALENCE BANDS - BAND 14; K 1; EIG -6.0457725E-03 AU
+ BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 8.5502450E-02 AU
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.36 TCPU 0.35
+ CHARGE NORMALIZATION FACTOR 1.00000000
+ TOTAL ATOMIC CHARGES:
+ 14.0000000 14.0000000
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.36 TCPU 0.35
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL2 TELAPSE 0.36 TCPU 0.35
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.36 TCPU 0.35
+ NUMERICALLY INTEGRATED DENSITY 28.0000662644
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.43 TCPU 0.42
+ CYC 2 ETOT(AU) -5.733004996670E+02 DETOT -7.07E-04 tst 6.04E-05 PX 5.17E-03
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.43 TCPU 0.43
+ INSULATING STATE
+ TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.5564833E-02 AU
+ BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 7.6360145E-02 AU
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.43 TCPU 0.43
+ CHARGE NORMALIZATION FACTOR 1.00000000
+ TOTAL ATOMIC CHARGES:
+ 14.0000000 14.0000000
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.43 TCPU 0.43
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL2 TELAPSE 0.43 TCPU 0.43
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.43 TCPU 0.43
+ NUMERICALLY INTEGRATED DENSITY 28.0000662390
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.50 TCPU 0.50
+ CYC 3 ETOT(AU) -5.733005775874E+02 DETOT -7.79E-05 tst 7.85E-06 PX 1.89E-03
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.50 TCPU 0.50
+ INSULATING STATE
+ TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8237902E-02 AU
+ BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 7.3874645E-02 AU
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.50 TCPU 0.50
+ CHARGE NORMALIZATION FACTOR 1.00000000
+ TOTAL ATOMIC CHARGES:
+ 14.0000000 14.0000000
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.50 TCPU 0.50
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL2 TELAPSE 0.50 TCPU 0.50
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.50 TCPU 0.50
+ NUMERICALLY INTEGRATED DENSITY 28.0000662264
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.58 TCPU 0.58
+ CYC 4 ETOT(AU) -5.733005827817E+02 DETOT -5.19E-06 tst 8.37E-07 PX 4.69E-04
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.58 TCPU 0.58
+ INSULATING STATE
+ TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8989570E-02 AU
+ BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 7.3198136E-02 AU
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.58 TCPU 0.58
+ CHARGE NORMALIZATION FACTOR 1.00000000
+ TOTAL ATOMIC CHARGES:
+ 14.0000000 14.0000000
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.58 TCPU 0.58
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL2 TELAPSE 0.58 TCPU 0.58
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.58 TCPU 0.58
+ NUMERICALLY INTEGRATED DENSITY 28.0000662200
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.65 TCPU 0.65
+ CYC 5 ETOT(AU) -5.733005834035E+02 DETOT -6.22E-07 tst 4.50E-07 PX 1.50E-04
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.65 TCPU 0.65
+ INSULATING STATE
+ TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.9202028E-02 AU
+ BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 7.3012207E-02 AU
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.65 TCPU 0.65
+ CHARGE NORMALIZATION FACTOR 1.00000000
+ TOTAL ATOMIC CHARGES:
+ 14.0000000 14.0000000
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.65 TCPU 0.65
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL2 TELAPSE 0.65 TCPU 0.65
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.65 TCPU 0.65
+ NUMERICALLY INTEGRATED DENSITY 28.0000662166
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.73 TCPU 0.72
+ CYC 6 ETOT(AU) -5.733005836304E+02 DETOT -2.27E-07 tst 2.31E-07 PX 9.41E-05
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.73 TCPU 0.72
+ INSULATING STATE
+ TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.9261637E-02 AU
+ BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 7.2961376E-02 AU
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.73 TCPU 0.72
+ CHARGE NORMALIZATION FACTOR 1.00000000
+ TOTAL ATOMIC CHARGES:
+ 14.0000000 14.0000000
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.73 TCPU 0.72
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL2 TELAPSE 0.73 TCPU 0.72
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.73 TCPU 0.72
+ NUMERICALLY INTEGRATED DENSITY 28.0000662147
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.80 TCPU 0.79
+ CYC 7 ETOT(AU) -5.733005837407E+02 DETOT -1.10E-07 tst 1.16E-07 PX 5.94E-05
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.80 TCPU 0.80
+ INSULATING STATE
+ TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.9277609E-02 AU
+ BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 7.2948280E-02 AU
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.80 TCPU 0.80
+ CHARGE NORMALIZATION FACTOR 1.00000000
+ TOTAL ATOMIC CHARGES:
+ 14.0000000 14.0000000
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.80 TCPU 0.80
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL2 TELAPSE 0.80 TCPU 0.80
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.80 TCPU 0.80
+ NUMERICALLY INTEGRATED DENSITY 28.0000662136
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.87 TCPU 0.87
+ CYC 8 ETOT(AU) -5.733005837980E+02 DETOT -5.73E-08 tst 5.81E-08 PX 3.77E-05
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.87 TCPU 0.87
+ INSULATING STATE
+ TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.9281240E-02 AU
+ BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 7.2945636E-02 AU
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.87 TCPU 0.87
+ CHARGE NORMALIZATION FACTOR 1.00000000
+ TOTAL ATOMIC CHARGES:
+ 14.0000000 14.0000000
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 0.87 TCPU 0.87
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL2 TELAPSE 0.87 TCPU 0.87
+ +++ ENERGIES IN A.U. +++
+ ::: EXT EL-POLE : L = 0 -5.2192971259332E+02
+ ::: EXT EL-POLE : L = 1 1.4448096749765E-19
+ ::: EXT EL-POLE : L = 2 -1.6389161368698E-19
+ ::: EXT EL-POLE : L = 3 4.8918823496908E-04
+ ::: EXT EL-POLE : L = 4 4.6145483693999E-04
+ ::: EXT EL-SPHEROPOLE 5.3086717699715E+00
+ ::: BIELET ZONE E-E 6.9187500296542E+02
+ ::: TOTAL E-E 1.7525491278515E+02
+ ::: TOTAL E-N + N-E -1.1650275142986E+03
+ ::: TOTAL N-N -1.0308337123869E+02
+ ::: KINETIC ENERGY 5.6242709835935E+02
+ ::: PSEUDO TOTAL ENERGY -5.3042887439278E+02
+ ::: VIRIAL COEFFICIENT 1.0292794519721E+00
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 0.87 TCPU 0.87
+ NUMERICALLY INTEGRATED DENSITY 28.0000662130
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.95 TCPU 0.94
+ CYC 9 ETOT(AU) -5.733005838297E+02 DETOT -3.17E-08 tst 2.90E-08 PX 3.77E-05
+
+ == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -5.7330058382967E+02 CYCLES 9
+
+
+ ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.00000+(BECKE EXCH)*1.00000+PZ CORR
+
+
+ TOTAL ENERGY(DFT)(AU)( 9) -5.7330058382967E+02 DE-3.2E-08 tester 2.9E-08
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 0.95 TCPU 0.94
+
+ FINAL EIGENVALUES (A.U.)
+ (LABELS REFER TO SYMMETRY CLASSIFICATION)
+
+ 1 ( 0 0 0)
+ -6.4667E+01( 2) -6.4667E+01( 1) -4.7979E+00( 2) -4.7890E+00( 1) -3.1589E+00( 3)
+ -3.1589E+00( 3) -3.1589E+00( 3) -3.1581E+00( 4) -3.1581E+00( 4) -3.1581E+00( 4)
+ -5.1293E-01( 1) -1.9281E-02( 3) -1.9281E-02( 3) -1.9281E-02( 3) 7.2946E-02( 2)
+ 1.2836E-01( 4) 1.2836E-01( 4) 1.2836E-01( 4)
+
+ 2 ( 1 0 0)
+ -6.4667E+01( 1) -6.4667E+01( 1) -4.7969E+00( 1) -4.7900E+00( 1) -3.1611E+00( 1)
+ -3.1596E+00( 2) -3.1596E+00( 2) -3.1576E+00( 2) -3.1576E+00( 2) -3.1560E+00( 1)
+ -4.8224E-01( 1) -1.9074E-01( 1) -6.0183E-02( 2) -6.0183E-02( 2) 9.3120E-02( 1)
+ 1.9039E-01( 2) 1.9039E-01( 2) 2.9098E-01( 1)
+
+ 3 ( 2 0 0)
+ -6.4667E+01( 2) -6.4667E+01( 1) -4.7956E+00( 2) -4.7912E+00( 1) -3.1626E+00( 1)
+ -3.1599E+00( 4) -3.1599E+00( 4) -3.1575E+00( 3) -3.1575E+00( 3) -3.1549E+00( 2)
+ -4.2321E-01( 1) -3.1507E-01( 2) -8.5593E-02( 3) -8.5593E-02( 3) 8.9606E-02( 2)
+ 2.3540E-01( 4) 2.3540E-01( 4) 4.1194E-01( 1)
+
+ 4 ( 1 1 0)
+ -6.4667E+01( 2) -6.4667E+01( 1) -4.7964E+00( 2) -4.7904E+00( 1) -3.1611E+00( 3)
+ -3.1611E+00( 3) -3.1588E+00( 2) -3.1575E+00( 1) -3.1566E+00( 3) -3.1566E+00( 3)
+ -4.7143E-01( 1) -1.8078E-01( 2) -1.0820E-01( 3) -1.0820E-01( 3) 1.3141E-01( 1)
+ 1.8118E-01( 2) 2.7585E-01( 3) 2.7585E-01( 3)
+
+ 5 ( 2 1 0)
+ -6.4667E+01( 1) -6.4667E+01( 1) -4.7949E+00( 1) -4.7919E+00( 1) -3.1622E+00( 1)
+ -3.1614E+00( 2) -3.1594E+00( 1) -3.1579E+00( 1) -3.1565E+00( 2) -3.1550E+00( 1)
+ -4.0851E-01( 1) -2.9562E-01( 1) -1.6625E-01( 1) -1.2558E-01( 2) 1.6113E-01( 1)
+ 2.3076E-01( 1) 3.1705E-01( 2) 3.7451E-01( 1)
+
+ 6 ( 3 1 0)
+ -6.4667E+01( 2) -6.4667E+01( 1) -4.7956E+00( 2) -4.7913E+00( 1) -3.1617E+00( 2)
+ -3.1608E+00( 1) -3.1601E+00( 4) -3.1574E+00( 3) -3.1573E+00( 2) -3.1550E+00( 1)
+ -4.3441E-01( 1) -2.5996E-01( 2) -1.7287E-01( 1) -8.7640E-02( 3) 1.4378E-01( 2)
+ 2.4133E-01( 4) 2.8604E-01( 1) 3.4464E-01( 2)
+
+ 7 ( 2 2 0)
+ -6.4667E+01( 1) -6.4667E+01( 1) -4.7934E+00( 1) -4.7934E+00( 1) -3.1625E+00( 3)
+ -3.1625E+00( 3) -3.1577E+00( 1) -3.1577E+00( 1) -3.1560E+00( 2) -3.1560E+00( 2)
+ -3.5306E-01( 1) -3.5306E-01( 1) -1.5491E-01( 2) -1.5491E-01( 2) 1.7031E-01( 1)
+ 1.7031E-01( 1) 3.9047E-01( 3) 3.9047E-01( 3)
+
+ 8 ( 3 2 1)
+ -6.4667E+01( 1) -6.4667E+01( 1) -4.7934E+00( 1) -4.7934E+00( 1) -3.1619E+00( 2)
+ -3.1619E+00( 2) -3.1591E+00( 1) -3.1591E+00( 1) -3.1553E+00( 2) -3.1553E+00( 2)
+ -3.4771E-01( 1) -3.4771E-01( 1) -1.7764E-01( 2) -1.7764E-01( 2) 2.3062E-01( 1)
+ 2.3062E-01( 1) 3.5408E-01( 2) 3.5408E-01( 2)
+ EIGENVECTORS IN FORTRAN UNIT 10
+ TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 0.95 TCPU 0.95
+ EEEEEEEEEE TERMINATION DATE 10 10 2016 TIME 13:59:46.1
+ma 10.10.2016 13.59.46 +0300
+Contents of temporary directory:
+total 1144
+-rw-rw-r-- 1 lauri lauri 122360 loka 10 13:59 fort.1
+-rw-rw-r-- 1 lauri lauri 9784 loka 10 13:59 fort.10
+-rw-rw-r-- 1 lauri lauri 1808 loka 10 13:59 fort.11
+-rw-rw-r-- 1 lauri lauri 405316 loka 10 13:59 fort.44
+-rw-rw-r-- 1 lauri lauri 225096 loka 10 13:59 fort.55
+-rw-rw-r-- 1 lauri lauri 8632 loka 10 13:59 fort.61
+-rw-rw-r-- 1 lauri lauri 8848 loka 10 13:59 fort.62
+-rw-rw-r-- 1 lauri lauri 9784 loka 10 13:59 fort.8
+-rw-rw-r-- 1 lauri lauri 100532 loka 10 13:59 fort.9
+-rw-rw-r-- 1 lauri lauri 3424 loka 10 13:59 fort.95
+-rw-rw-r-- 1 lauri lauri 254002 loka 10 13:59 fort.98
+wave function binary file /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/crystal/parser/parser-crystal/crystalparser/regtest/crystal14/single_point/dft/si.f9
+file fort.98 saved as /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/crystal/parser/parser-crystal/crystalparser/regtest/crystal14/single_point/dft/si.f98
+temporary directory /home/lauri/tmp15790_lauri removed
diff --git a/tests/test_parsing.py b/tests/test_parsing.py
index da33754457c4c048a82155dc30d119ce5b3866ff..a15b1f839967682e33aa8e48cf828e6fcb3145c4 100644
--- a/tests/test_parsing.py
+++ b/tests/test_parsing.py
@@ -29,20 +29,23 @@ parser_examples = [
('parsers/template', 'tests/data/parsers/template.json'),
('parsers/exciting', 'tests/data/parsers/exciting/Ag/INFO.OUT'),
('parsers/exciting', 'tests/data/parsers/exciting/GW/INFO.OUT'),
- ('parsers/vasp', 'tests/data/parsers/vasp.xml'),
+ ('parsers/vasp', 'tests/data/parsers/vasp/vasp.xml'),
('parsers/vaspoutcar', 'tests/data/parsers/vasp_outcar/OUTCAR'),
- ('parsers/fhi-aims', 'tests/data/parsers/aims.out'),
+ ('parsers/fhi-aims', 'tests/data/parsers/fhi-aims/aims.out'),
('parsers/cp2k', 'tests/data/parsers/cp2k/si_bulk8.out'),
('parsers/crystal', 'tests/data/parsers/crystal/si.out'),
('parsers/cpmd', 'tests/data/parsers/cpmd/geo_output.out'),
- ('parsers/nwchem', 'tests/data/parsers/nwchem/md/output.out'),
- ('parsers/bigdft', 'tests/data/parsers/bigdft/n2_output.out')
+ ('parsers/nwchem', 'tests/data/parsers/nwchem/single_point/output.out'),
+ ('parsers/bigdft', 'tests/data/parsers/bigdft/n2_output.out'),
+ ('parsers/wien2k', 'tests/data/parsers/wien2k/AlN/AlN_ZB.scf'),
]
faulty_unknown_one_d_matid_example = [
('parsers/template', 'tests/data/normalizers/no_sim_cell_boolean_positions.json')
]
+correct_num_output_files = 14
+
class TestLocalBackend(object):
@@ -285,8 +288,7 @@ def test_parser(parser_name, mainfile):
def test_match(no_warn):
- directory = 'tests/data/proc/match'
-
+ directory = 'tests/data/parsers'
count = 0
for dirpath, _, filenames in os.walk(directory):
for filename in filenames:
@@ -295,4 +297,4 @@ def test_match(no_warn):
if parser.is_mainfile(fullname, lambda fn: open(fn)):
count += 1
- assert count == 6
+ assert count == correct_num_output_files