Commit aa6df075 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Support for most basic metainfos, some XC functionals now supported, adding...

Support for most basic metainfos, some XC functionals now supported, adding more. Added proper scala integration.
parent c45a92f9
Pipeline #8793 failed with stage
in 14 minutes
2 angstroemd0 -1.98834837256869932E+01 (Ha) Geometry + metaData forces
free
N 0.00000000000000000E+00 0.00000000000000000E+00 0.00000000000000000E+00
N 0.00000000000000000E+00 0.00000000000000000E+00 1.11498999595642090E+00
forces
N -1.69406589450860068E-21 -1.69406589450860068E-21 5.67055414067696439E-02
N 1.69406589450860068E-21 1.69406589450860068E-21 -5.67055414067696439E-02
#---------------------------------------------------------------------- Minimal input file
#This file indicates the minimal set of input variables which has to be given to perform
#the run. The code would produce the same output if this file is used as input.
posinp:
units: angstroem
positions:
- N: [0.0, 0.0, 0.0]
- N: [0.0, 0.0, 1.114989995956421]
properties:
format: xyz
source: posinp.xyz
psolver:
environment:
gammaS: water
alphaS: water
betaV: water
---
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 : 2016-12-02 08:53:38.687
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: -1.96096887307935148E+01, gnrm: 3.17E-01, D: -1.58E-03,
DIIS weights: [ 1.00E+00, 1.00E+00], Orthogonalization Method: 0}