diff --git a/.gitignore b/.gitignore
index a6cb8b615eb7a44af58c9563596ab6264ef6dbe6..bef77d679d3049ca070ac6f6b540a5be56cf1b1d 100644
--- a/.gitignore
+++ b/.gitignore
@@ -52,3 +52,12 @@ TAGS
lib/
env/
+
+# CP2K files
+*.inp
+*.wfn
+test/unittests/BASIS_SET
+test/unittests/GTH_POTENTIALS
+
+# Setuptools install folder
+parser/parser-cp2k/cp2kparser.egg-info/
diff --git a/test/unittests/cp2k_2.6.2/atom_label/output_file/Si.out b/test/unittests/cp2k_2.6.2/atom_label/output_file/Si.out
deleted file mode 100644
index 53ef61ab31e4f1dc89753d985fbbc689950a9333..0000000000000000000000000000000000000000
--- a/test/unittests/cp2k_2.6.2/atom_label/output_file/Si.out
+++ /dev/null
@@ -1,1435 +0,0 @@
- DBCSR| Multiplication driver SMM
- DBCSR| Multrec recursion limit 512
- DBCSR| Multiplication stack size 1000
- DBCSR| Multiplication size stacks 3
- DBCSR| Use subcommunicators T
- DBCSR| Use MPI combined types F
- DBCSR| Use MPI memory allocation T
- DBCSR| Use Communication thread T
- DBCSR| Communication thread load 87
-
-
- **** **** ****** ** PROGRAM STARTED AT 2016-02-08 21:57:50.982
- ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
- ** **** ****** PROGRAM STARTED BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 5982
- **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
- ab-base/parsers/cp2k/test/unittests/c
- p2k_2.6 (copy).2/atom_label/output_fi
- le
-
- CP2K| version string: CP2K version 2.6.2
- CP2K| source code revision number: svn:15893
- CP2K| is freely available from http://www.cp2k.org/
- CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
- CP2K| Program compiled on lauri-Lenovo-Z50-70
- CP2K| Program compiled for Linux-x86-64-gfortran_basic
- CP2K| Input file name Si.inp
-
- GLOBAL| Force Environment number 1
- GLOBAL| Basis set file name ../../data/BASIS_SET
- GLOBAL| Geminal file name BASIS_GEMINAL
- GLOBAL| Potential file name ../../data/GTH_POTENTIALS
- GLOBAL| MM Potential file name MM_POTENTIAL
- GLOBAL| Coordinate file name __STD_INPUT__
- GLOBAL| Method name CP2K
- GLOBAL| Project name si_bulk
- GLOBAL| Preferred FFT library FFTW3
- GLOBAL| Preferred diagonalization lib. SL
- GLOBAL| Run type ENERGY_FORCE
- GLOBAL| All-to-all communication in single precision F
- GLOBAL| FFTs using library dependent lengths F
- GLOBAL| Global print level MEDIUM
- GLOBAL| Total number of message passing processes 1
- GLOBAL| Number of threads for this process 1
- GLOBAL| This output is from process 0
-
- MEMORY| system memory details [Kb]
- MEMORY| rank 0 min max average
- MEMORY| MemTotal 8070384 8070384 8070384 8070384
- MEMORY| MemFree 2876536 2876536 2876536 2876536
- MEMORY| Buffers 838968 838968 838968 838968
- MEMORY| Cached 2360704 2360704 2360704 2360704
- MEMORY| Slab 560220 560220 560220 560220
- MEMORY| SReclaimable 524224 524224 524224 524224
- MEMORY| MemLikelyFree 6600432 6600432 6600432 6600432
-
-
- *** Fundamental physical constants (SI units) ***
-
- *** Literature: B. J. Mohr and B. N. Taylor,
- *** CODATA recommended values of the fundamental physical
- *** constants: 2006, Web Version 5.1
- *** http://physics.nist.gov/constants
-
- Speed of light in vacuum [m/s] 2.99792458000000E+08
- Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
- Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
- Planck constant (h) [J*s] 6.62606896000000E-34
- Planck constant (h-bar) [J*s] 1.05457162825177E-34
- Elementary charge [C] 1.60217648700000E-19
- Electron mass [kg] 9.10938215000000E-31
- Electron g factor [ ] -2.00231930436220E+00
- Proton mass [kg] 1.67262163700000E-27
- Fine-structure constant 7.29735253760000E-03
- Rydberg constant [1/m] 1.09737315685270E+07
- Avogadro constant [1/mol] 6.02214179000000E+23
- Boltzmann constant [J/K] 1.38065040000000E-23
- Atomic mass unit [kg] 1.66053878200000E-27
- Bohr radius [m] 5.29177208590000E-11
-
- *** Conversion factors ***
-
- [u] -> [a.u.] 1.82288848426455E+03
- [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
- [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
- [a.u.] -> [s] 2.41888432650478E-17
- [a.u.] -> [fs] 2.41888432650478E-02
- [a.u.] -> [J] 4.35974393937059E-18
- [a.u.] -> [N] 8.23872205491840E-08
- [a.u.] -> [K] 3.15774647902944E+05
- [a.u.] -> [kJ/mol] 2.62549961709828E+03
- [a.u.] -> [kcal/mol] 6.27509468713739E+02
- [a.u.] -> [Pa] 2.94210107994716E+13
- [a.u.] -> [bar] 2.94210107994716E+08
- [a.u.] -> [atm] 2.90362800883016E+08
- [a.u.] -> [eV] 2.72113838565563E+01
- [a.u.] -> [Hz] 6.57968392072181E+15
- [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
- [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
-
-
- CELL_TOP| Volume [angstrom^3]: 160.165
- CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
- CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
- CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
- CELL_TOP| Angle (b,c), alpha [degree]: 90.000
- CELL_TOP| Angle (a,c), beta [degree]: 90.000
- CELL_TOP| Angle (a,b), gamma [degree]: 90.000
- CELL_TOP| Numerically orthorhombic: YES
-
- GENERATE| Preliminary Number of Bonds generated: 0
- GENERATE| Achieved consistency in connectivity generation.
-
- CELL| Volume [angstrom^3]: 160.165
- CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
- CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
- CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
- CELL| Angle (b,c), alpha [degree]: 90.000
- CELL| Angle (a,c), beta [degree]: 90.000
- CELL| Angle (a,b), gamma [degree]: 90.000
- CELL| Numerically orthorhombic: YES
-
- CELL_REF| Volume [angstrom^3]: 160.165
- CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
- CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
- CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
- CELL_REF| Angle (b,c), alpha [degree]: 90.000
- CELL_REF| Angle (a,c), beta [degree]: 90.000
- CELL_REF| Angle (a,b), gamma [degree]: 90.000
- CELL_REF| Numerically orthorhombic: YES
-
- *******************************************************************************
- *******************************************************************************
- ** **
- ** ##### ## ## **
- ** ## ## ## ## ## **
- ** ## ## ## ###### **
- ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
- ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
- ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
- ** ## ### ## ## ## ## ## ## ## ## ## ## **
- ** ####### ##### ## ##### ## ## #### ## ##### ## **
- ** ## ## **
- ** **
- ** ... make the atoms dance **
- ** **
- ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
- ** **
- *******************************************************************************
-
- DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
- DFT| Multiplicity 1
- DFT| Number of spin states 1
- DFT| Charge 0
- DFT| Self-interaction correction (SIC) NO
- DFT| Cutoffs: density 1.000000E-10
- DFT| gradient 1.000000E-10
- DFT| tau 1.000000E-10
- DFT| cutoff_smoothing_range 0.000000E+00
- DFT| XC density smoothing NONE
- DFT| XC derivatives PW
- FUNCTIONAL| ROUTINE=NEW
- FUNCTIONAL| PADE:
- FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
-
- QS| Method: GPW
- QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
- QS| Number of grid levels: 2
- QS| Density cutoff [a.u.]: 25.0
- QS| Multi grid cutoff [a.u.]: 1) grid level 25.0
- QS| 2) grid level 8.3
- QS| Grid level progression factor: 3.0
- QS| Relative density cutoff [a.u.]: 12.5
- QS| Consistent realspace mapping and integration
- QS| Interaction thresholds: eps_pgf_orb: 3.2E-02
- QS| eps_filter_matrix: 0.0E+00
- QS| eps_core_charge: 1.0E-05
- QS| eps_rho_gspace: 1.0E-03
- QS| eps_rho_rspace: 1.0E-03
- QS| eps_gvg_rspace: 3.2E-02
- QS| eps_ppl: 1.0E-02
- QS| eps_ppnl: 3.2E-04
-
-
- ATOMIC KIND INFORMATION
-
- 1. Atomic kind: Si Number of atoms: 1
-
- Orbital Basis Set DZVP-GTH-PADE
-
- Number of orbital shell sets: 2
- Number of orbital shells: 5
- Number of primitive Cartesian functions: 5
- Number of Cartesian basis functions: 14
- Number of spherical basis functions: 13
- Norm type: 2
-
- Normalised Cartesian orbitals:
-
- Set Shell Orbital Exponent Coefficient
-
- 1 1 3s 1.203242 0.269412
- 0.468841 -0.102290
- 0.167986 -0.147195
- 0.057562 -0.015996
-
- 1 2 4s 1.203242 0.000000
- 0.468841 0.000000
- 0.167986 0.000000
- 0.057562 0.083755
-
- 1 3 4px 1.203242 0.085242
- 0.468841 -0.143473
- 0.167986 -0.083408
- 0.057562 -0.014565
- 1 3 4py 1.203242 0.085242
- 0.468841 -0.143473
- 0.167986 -0.083408
- 0.057562 -0.014565
- 1 3 4pz 1.203242 0.085242
- 0.468841 -0.143473
- 0.167986 -0.083408
- 0.057562 -0.014565
-
- 1 4 5px 1.203242 0.000000
- 0.468841 0.000000
- 0.167986 0.000000
- 0.057562 0.040189
- 1 4 5py 1.203242 0.000000
- 0.468841 0.000000
- 0.167986 0.000000
- 0.057562 0.040189
- 1 4 5pz 1.203242 0.000000
- 0.468841 0.000000
- 0.167986 0.000000
- 0.057562 0.040189
-
- 2 1 3dx2 0.450000 0.406941
- 2 1 3dxy 0.450000 0.704842
- 2 1 3dxz 0.450000 0.704842
- 2 1 3dy2 0.450000 0.406941
- 2 1 3dyz 0.450000 0.704842
- 2 1 3dz2 0.450000 0.406941
-
- Potential information for GTH-PADE-q4
-
- Description: Goedecker-Teter-Hutter pseudopotential
- Goedecker et al., PRB 54, 1703 (1996)
- Hartwigsen et al., PRB 58, 3641 (1998)
- Krack, TCA 114, 145 (2005)
-
- Gaussian exponent of the core charge distribution: 2.582645
- Electronic configuration (s p d ...): 2 2
-
- Parameters of the local part of the GTH pseudopotential:
-
- rloc C1 C2 C3 C4
- 0.440000 -7.336103
-
- Parameters of the non-local part of the GTH pseudopotential:
-
- l r(l) h(i,j,l)
-
- 0 0.422738 5.906928 -1.261894
- -1.261894 3.258196
- 1 0.484278 2.727013
-
-
- MOLECULE KIND INFORMATION
-
-
- All atoms are their own molecule, skipping detailed information
-
-
- TOTAL NUMBERS AND MAXIMUM NUMBERS
-
- Total number of - Atomic kinds: 1
- - Atoms: 1
- - Shell sets: 2
- - Shells: 5
- - Primitive Cartesian functions: 5
- - Cartesian basis functions: 14
- - Spherical basis functions: 13
-
- Maximum angular momentum of- Orbital basis functions: 2
- - Local part of the GTH pseudopotential: 0
- - Non-local part of the GTH pseudopotential: 2
-
-
- MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
-
- Atom Kind Element X Y Z Z(eff) Mass
-
- 1 1 Si 14 2.500000 2.500000 2.500000 4.00 28.0855
-
-
-
-
- SCF PARAMETERS Density guess: ATOMIC
- --------------------------------------------------------
- max_scf: 100
- max_scf_history: 0
- max_diis: 4
- --------------------------------------------------------
- eps_scf: 1.00E-03
- eps_scf_history: 0.00E+00
- eps_diis: 1.00E-01
- eps_eigval: 1.00E-05
- --------------------------------------------------------
- level_shift [a.u.]: 0.00
- --------------------------------------------------------
- Mixing method: DIRECT_P_MIXING
- --------------------------------------------------------
- No outer SCF
-
- PW_GRID| Information for grid number 1
- PW_GRID| Cutoff [a.u.] 25.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -12 11 Points: 24
- PW_GRID| Bounds 2 -12 11 Points: 24
- PW_GRID| Bounds 3 -12 11 Points: 24
- PW_GRID| Volume element (a.u.^3) 0.7819E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 2
- PW_GRID| Cutoff [a.u.] 8.3
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -7 7 Points: 15
- PW_GRID| Bounds 2 -7 7 Points: 15
- PW_GRID| Bounds 3 -7 7 Points: 15
- PW_GRID| Volume element (a.u.^3) 0.3203 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 1
- RS_GRID| Bounds 1 -12 11 Points: 24
- RS_GRID| Bounds 2 -12 11 Points: 24
- RS_GRID| Bounds 3 -12 11 Points: 24
-
- RS_GRID| Information for grid number 2
- RS_GRID| Bounds 1 -7 7 Points: 15
- RS_GRID| Bounds 2 -7 7 Points: 15
- RS_GRID| Bounds 3 -7 7 Points: 15
-
- DISTRIBUTION OF THE PARTICLES (ROWS)
- Process row Number of particles Number of matrix rows
- 0 1 -1
- Sum 1 -1
-
- DISTRIBUTION OF THE PARTICLES (COLUMNS)
- Process col Number of particles Number of matrix columns
- 0 1 -1
- Sum 1 -1
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 7
- Total number of matrix elements: 1183
- Average number of particle pairs: 7
- Maximum number of particle pairs: 7
- Average number of matrix element: 1183
- Maximum number of matrix elements: 1183
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 1
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 1
- Maximum number of blocks per CPU: 1
- Average number of matrix elements per CPU: 179
- Maximum number of matrix elements per CPU: 179
-
- Number of electrons: 4
- Number of occupied orbitals: 2
- Number of molecular orbitals: 2
-
- Number of orbital functions: 13
- Number of independent orbital functions: 13
-
- Extrapolation method: initial_guess
-
- Atomic guess: The first density matrix is obtained in terms of atomic orbitals
- and electronic configurations assigned to each atomic kind
-
- Guess for atomic kind: Si
-
- Electronic structure
- Total number of core electrons 10.00
- Total number of valence electrons 4.00
- Total number of electrons 14.00
- Multiplicity not specified
- S [ 2.00 2.00] 2.00
- P [ 6.00] 2.00
-
-
- *******************************************************************************
- Iteration Convergence Energy [au]
- *******************************************************************************
- 1 0.191310 -3.618313869735
- 2 0.731569E-01 -3.691159009622
- 3 0.405574E-02 -3.699900512584
- 4 0.328704E-02 -3.699908407293
- 5 0.320845E-02 -3.699909118998
- 6 0.316809E-02 -3.699909477757
- 7 0.331859E-05 -3.699923449535
- 8 0.110258E-06 -3.699923449550
-
- Energy components [Hartree] Total Energy :: -3.699923449550
- Band Energy :: -1.012729790251
- Kinetic Energy :: 1.397012768229
- Potential Energy :: -5.096936217779
- Virial (-V/T) :: 3.648453567279
- Core Energy :: -5.703543362687
- XC Energy :: -0.980691562795
- Coulomb Energy :: 2.984311475932
- Total Pseudopotential Energy :: -7.145739758818
- Local Pseudopotential Energy :: -7.987908627736
- Nonlocal Pseudopotential Energy :: 0.842168868918
- Confinement :: 0.451836279031
-
- Orbital energies State L Occupation Energy[a.u.] Energy[eV]
-
- 1 0 2.000 -0.378230 -10.292155
-
- 1 1 2.000 -0.128135 -3.486734
-
- Re-scaling the density matrix to get the right number of electrons
- # Electrons Trace(P) Scaling factor
- 4 3.957 1.011
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998780673 0.0001219327
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0053166081
- Total charge density g-space grids: -0.0053166081
-
- 1 P_Mix/Diag. 0.40E+00 0.0 0.64432149 -3.7606254532 -3.76E+00
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998576518 0.0001423482
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052961926
- Total charge density g-space grids: -0.0052961926
-
- 2 P_Mix/Diag. 0.40E+00 0.0 0.88692566 -3.7558758346 4.75E-03
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998492106 0.0001507894
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052877513
- Total charge density g-space grids: -0.0052877513
-
- 3 P_Mix/Diag. 0.40E+00 0.0 0.99775281 -3.7551723033 7.04E-04
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998341809 0.0001658191
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052727217
- Total charge density g-space grids: -0.0052727217
-
- 4 P_Mix/Diag. 0.40E+00 0.0 0.88473926 -3.7553858800 -2.14E-04
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998383660 0.0001616340
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052769068
- Total charge density g-space grids: -0.0052769068
-
- 5 P_Mix/Diag. 0.40E+00 0.0 1.10524957 -3.7541679160 1.22E-03
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998386315 0.0001613685
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052771723
- Total charge density g-space grids: -0.0052771723
-
- 6 P_Mix/Diag. 0.40E+00 0.0 0.90828300 -3.7538836602 2.84E-04
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998292882 0.0001707118
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052678290
- Total charge density g-space grids: -0.0052678290
-
- 7 P_Mix/Diag. 0.40E+00 0.0 0.87883798 -3.7539652510 -8.16E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998360717 0.0001639283
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052746125
- Total charge density g-space grids: -0.0052746125
-
- 8 P_Mix/Diag. 0.40E+00 0.0 1.24444359 -3.7536328321 3.32E-04
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998363177 0.0001636823
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052748585
- Total charge density g-space grids: -0.0052748585
-
- 9 P_Mix/Diag. 0.40E+00 0.0 1.12228515 -3.7535213108 1.12E-04
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998293918 0.0001706082
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052679326
- Total charge density g-space grids: -0.0052679326
-
- 10 P_Mix/Diag. 0.40E+00 0.0 1.17428844 -3.7535756656 -5.44E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998352922 0.0001647078
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052738329
- Total charge density g-space grids: -0.0052738329
-
- 11 P_Mix/Diag. 0.40E+00 0.0 1.38284077 -3.7534361953 1.39E-04
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998349119 0.0001650881
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052734527
- Total charge density g-space grids: -0.0052734527
-
- 12 P_Mix/Diag. 0.40E+00 0.0 1.35878697 -3.7533903052 4.59E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998306310 0.0001693690
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052691718
- Total charge density g-space grids: -0.0052691718
-
- 13 P_Mix/Diag. 0.40E+00 0.0 1.39324934 -3.7534082376 -1.79E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998343227 0.0001656773
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052728635
- Total charge density g-space grids: -0.0052728635
-
- 14 P_Mix/Diag. 0.40E+00 0.0 1.46370606 -3.7533544207 5.38E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998338851 0.0001661149
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052724259
- Total charge density g-space grids: -0.0052724259
-
- 15 P_Mix/Diag. 0.40E+00 0.0 1.46252632 -3.7533421479 1.23E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998317909 0.0001682091
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052703317
- Total charge density g-space grids: -0.0052703317
-
- 16 P_Mix/Diag. 0.40E+00 0.0 1.47241590 -3.7533471117 -4.96E-06
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998336195 0.0001663805
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052721603
- Total charge density g-space grids: -0.0052721603
-
- 17 P_Mix/Diag. 0.40E+00 0.0 1.48860299 -3.7533323146 1.48E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998333675 0.0001666325
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052719082
- Total charge density g-space grids: -0.0052719082
-
- 18 P_Mix/Diag. 0.40E+00 0.0 1.48891540 -3.7533299128 2.40E-06
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998324468 0.0001675532
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052709876
- Total charge density g-space grids: -0.0052709876
-
- 19 P_Mix/Diag. 0.40E+00 0.0 1.49089328 -3.7533312496 -1.34E-06
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998332703 0.0001667297
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052718111
- Total charge density g-space grids: -0.0052718111
-
- 20 P_Mix/Diag. 0.40E+00 0.0 1.49410501 -3.7533277776 3.47E-06
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998331518 0.0001668482
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052716926
- Total charge density g-space grids: -0.0052716926
-
- 21 P_Mix/Diag. 0.40E+00 0.0 1.49422329 -3.7533273482 4.29E-07
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998327571 0.0001672429
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052712979
- Total charge density g-space grids: -0.0052712979
-
- 22 P_Mix/Diag. 0.40E+00 0.0 1.49457523 -3.7533276671 -3.19E-07
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998331166 0.0001668834
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052716574
- Total charge density g-space grids: -0.0052716574
-
- 23 P_Mix/Diag. 0.40E+00 0.0 1.49518714 -3.7533269083 7.59E-07
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330643 0.0001669357
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052716051
- Total charge density g-space grids: -0.0052716051
-
- 24 P_Mix/Diag. 0.40E+00 0.0 1.49521728 -3.7533268307 7.77E-08
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998328957 0.0001671043
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052714365
- Total charge density g-space grids: -0.0052714365
-
- 25 P_Mix/Diag. 0.40E+00 0.0 1.49527716 -3.7533268974 -6.67E-08
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330509 0.0001669491
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715917
- Total charge density g-space grids: -0.0052715917
-
- 26 P_Mix/Diag. 0.40E+00 0.0 1.49539213 -3.7533267400 1.57E-07
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330282 0.0001669718
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715690
- Total charge density g-space grids: -0.0052715690
-
- 27 P_Mix/Diag. 0.40E+00 0.0 1.49539934 -3.7533267249 1.51E-08
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998329562 0.0001670438
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052714970
- Total charge density g-space grids: -0.0052714970
-
- 28 P_Mix/Diag. 0.40E+00 0.0 1.49540929 -3.7533267366 -1.17E-08
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330229 0.0001669771
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715636
- Total charge density g-space grids: -0.0052715636
-
- 29 P_Mix/Diag. 0.40E+00 0.0 1.49543061 -3.7533267060 3.06E-08
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330131 0.0001669869
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715539
- Total charge density g-space grids: -0.0052715539
-
- 30 P_Mix/Diag. 0.40E+00 0.0 1.49543240 -3.7533267027 3.36E-09
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998329823 0.0001670177
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715231
- Total charge density g-space grids: -0.0052715231
-
- 31 P_Mix/Diag. 0.40E+00 0.0 1.49543404 -3.7533267040 -1.27E-09
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330109 0.0001669891
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715517
- Total charge density g-space grids: -0.0052715517
-
- 32 P_Mix/Diag. 0.40E+00 0.0 1.49543788 -3.7533266987 5.24E-09
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330068 0.0001669932
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715475
- Total charge density g-space grids: -0.0052715475
-
- 33 P_Mix/Diag. 0.40E+00 0.0 1.49543837 -3.7533266978 8.85E-10
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998329936 0.0001670064
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715344
- Total charge density g-space grids: -0.0052715344
-
- 34 P_Mix/Diag. 0.40E+00 0.0 1.49543865 -3.7533266976 2.27E-10
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330058 0.0001669942
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715466
- Total charge density g-space grids: -0.0052715466
-
- 35 P_Mix/Diag. 0.40E+00 0.0 1.49543930 -3.7533266970 6.10E-10
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330040 0.0001669960
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715448
- Total charge density g-space grids: -0.0052715448
-
- 36 P_Mix/Diag. 0.40E+00 0.0 1.49543945 -3.7533266967 2.76E-10
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998329984 0.0001670016
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715392
- Total charge density g-space grids: -0.0052715392
-
- 37 P_Mix/Diag. 0.40E+00 0.0 1.49543950 -3.7533266965 2.48E-10
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330036 0.0001669964
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715444
- Total charge density g-space grids: -0.0052715444
-
- 38 P_Mix/Diag. 0.40E+00 0.0 1.49543959 -3.7533266965 -7.25E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330029 0.0001669971
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715437
- Total charge density g-space grids: -0.0052715437
-
- 39 P_Mix/Diag. 0.40E+00 0.0 1.49543964 -3.7533266965 9.75E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330005 0.0001669995
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715412
- Total charge density g-space grids: -0.0052715412
-
- 40 P_Mix/Diag. 0.40E+00 0.0 1.49543965 -3.7533266963 1.34E-10
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330027 0.0001669973
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715435
- Total charge density g-space grids: -0.0052715435
-
- 41 P_Mix/Diag. 0.40E+00 0.0 1.49543965 -3.7533266964 -9.82E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330024 0.0001669976
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715432
- Total charge density g-space grids: -0.0052715432
-
- 42 P_Mix/Diag. 0.40E+00 0.0 1.49543967 -3.7533266964 3.74E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330013 0.0001669987
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715421
- Total charge density g-space grids: -0.0052715421
-
- 43 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 6.20E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330023 0.0001669977
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715431
- Total charge density g-space grids: -0.0052715431
-
- 44 P_Mix/Diag. 0.40E+00 0.0 1.49543967 -3.7533266964 -5.53E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330022 0.0001669978
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715430
- Total charge density g-space grids: -0.0052715430
-
- 45 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266964 1.51E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330017 0.0001669983
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715425
- Total charge density g-space grids: -0.0052715425
-
- 46 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.73E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330021 0.0001669979
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715429
- Total charge density g-space grids: -0.0052715429
-
- 47 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266964 -2.63E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330021 0.0001669979
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715429
- Total charge density g-space grids: -0.0052715429
-
- 48 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 6.23E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330019 0.0001669981
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715427
- Total charge density g-space grids: -0.0052715427
-
- 49 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.18E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330021 0.0001669979
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715429
- Total charge density g-space grids: -0.0052715429
-
- 50 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -1.18E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 51 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.62E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715427
- Total charge density g-space grids: -0.0052715427
-
- 52 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 5.05E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 53 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -5.13E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 54 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.11E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 55 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.16E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 56 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -2.21E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 57 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 4.69E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 58 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 9.24E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 59 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -9.50E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 60 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.99E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 61 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 3.97E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 62 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -4.07E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 63 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 8.53E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 64 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.70E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 65 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -1.76E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 66 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 3.82E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 67 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 7.06E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 68 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -7.37E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 69 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.73E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 70 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.98E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 71 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -3.20E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 72 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 6.66E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 73 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.33E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 74 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -1.33E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 75 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.66E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 76 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 4.44E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 77 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -6.22E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 78 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.78E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 79 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.66E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 80 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -3.55E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 81 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.78E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 82 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 0.00E+00
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 83 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -8.88E-16
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 84 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 8.88E-16
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 85 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 0.00E+00
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 86 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -4.44E-16
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 87 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -4.44E-16
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 88 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -4.44E-16
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 89 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.22E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 90 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -1.78E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 91 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.33E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 92 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -8.88E-16
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 93 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.33E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 94 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -2.66E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 95 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.33E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 96 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.33E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 97 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -1.78E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 98 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 0.00E+00
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 99 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.78E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 100 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -1.78E-15
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- Overlap energy of the core charge distribution: 0.00000000000000
- Self energy of the core charge distribution: -10.25799242814102
- Core Hamiltonian energy: 1.92579058823322
- Hartree energy: 5.54661302811071
- Exchange-correlation energy: -0.96773788454698
-
- Total energy: -3.75332669634408
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- # Total charge 4.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 3.428 0.572
-
- Total Charge 0.572
- !-----------------------------------------------------------------------------!
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.732386971085636
-
-
- -------------------------------------------------------------------------------
- - -
- - DBCSR STATISTICS -
- - -
- -------------------------------------------------------------------------------
- COUNTER CPU ACC ACC%
- number of processed stacks 101 0 0.0
- matmuls inhomo. stacks 0 0 0.0
- matmuls total 101 0 0.0
- flops 13 x 13 x 2 68276 0 0.0
- flops total 68276 0 0.0
- marketing flops 68276
- -------------------------------------------------------------------------------
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 311 cutoff [a.u.] 25.00
- count for grid 2: 332 cutoff [a.u.] 8.33
- total gridlevel count : 643
-
- -------------------------------------------------------------------------------
- - -
- - MESSAGE PASSING PERFORMANCE -
- - -
- -------------------------------------------------------------------------------
-
- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
- MP_Group 3 0.000
- MP_Bcast 102 0.000 4. 1.73
- MP_Allreduce 1170 0.001 8. 18.26
- MP_Sync 2 0.000
- MP_Alltoall 2316 0.001 522. 910.17
- MP_Wait 2424 0.001
- MP_ISend 808 0.001 228. 129.82
- MP_IRecv 808 0.000 228. 418.38
- MP_Memory 2424 0.001
- -------------------------------------------------------------------------------
-
-
- -------------------------------------------------------------------------------
- - -
- - R E F E R E N C E S -
- - -
- -------------------------------------------------------------------------------
-
- CP2K version 2.6.2, the CP2K developers group (2015).
- CP2K is freely available from http://www.cp2k.org/ .
-
- Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
- PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
- Sparse matrix multiplication: The distributed block-compressed sparse
- row library.
- http://dx.doi.org/10.1016/j.parco.2014.03.012
-
-
- Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
- WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
- CP2K: atomistic simulations of condensed matter systems.
- http://dx.doi.org/10.1002/wcms.1159
-
-
- Krack, M.
- THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
- Pseudopotentials for H to Kr optimized for gradient-corrected
- exchange-correlation functionals.
- http://dx.doi.org/10.1007/s00214-005-0655-y
-
-
- VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
- Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
- QUICKSTEP: Fast and accurate density functional calculations using a
- mixed Gaussian and plane waves approach.
- http://dx.doi.org/10.1016/j.cpc.2004.12.014
-
-
- Frigo, M; Johnson, SG.
- PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
- The design and implementation of FFTW3.
- http://dx.doi.org/10.1109/JPROC.2004.840301
-
-
- Hartwigsen, C; Goedecker, S; Hutter, J.
- PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
- Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
- http://dx.doi.org/10.1103/PhysRevB.58.3641
-
-
- Lippert, G; Hutter, J; Parrinello, M.
- MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
- A hybrid Gaussian and plane wave density functional scheme.
- http://dx.doi.org/10.1080/002689797170220
-
-
- Goedecker, S; Teter, M; Hutter, J.
- PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
- Separable dual-space Gaussian pseudopotentials.
- http://dx.doi.org/10.1103/PhysRevB.54.1703
-
-
- -------------------------------------------------------------------------------
- - -
- - T I M I N G -
- - -
- -------------------------------------------------------------------------------
- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
- MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.002 0.002 0.577 0.577
- qs_forces 1 2.0 0.000 0.000 0.552 0.552
- qs_energies_scf 1 3.0 0.000 0.000 0.548 0.548
- scf_env_do_scf 1 4.0 0.000 0.000 0.533 0.533
- scf_env_do_scf_inner_loop 100 5.0 0.007 0.007 0.533 0.533
- rebuild_ks_matrix 101 7.0 0.000 0.000 0.281 0.281
- qs_ks_build_kohn_sham_matrix 101 8.0 0.008 0.008 0.281 0.281
- qs_ks_update_qs_env 100 6.0 0.000 0.000 0.280 0.280
- fft_wrap_pw1pw2 607 10.0 0.002 0.002 0.164 0.164
- fft_wrap_pw1pw2_30 405 10.7 0.008 0.008 0.151 0.151
- qs_rho_update_rho 101 6.0 0.000 0.000 0.146 0.146
- calculate_rho_elec 101 7.0 0.057 0.057 0.146 0.146
- sum_up_and_integrate 101 9.0 0.002 0.002 0.131 0.131
- integrate_v_rspace 101 10.0 0.075 0.075 0.128 0.128
- fft3d_s 608 12.0 0.101 0.101 0.111 0.111
- density_rs2pw 101 8.0 0.001 0.001 0.088 0.088
- qs_vxc_create 101 9.0 0.001 0.001 0.078 0.078
- xc_vxc_pw_create 101 10.0 0.009 0.009 0.077 0.077
- xc_rho_set_and_dset_create 101 11.0 0.001 0.001 0.068 0.068
- xc_functional_eval 101 12.0 0.065 0.065 0.065 0.065
- calculate_dm_sparse 100 6.0 0.000 0.000 0.055 0.055
- cp_dbcsr_plus_fm_fm_t_native 101 7.0 0.001 0.001 0.054 0.054
- potential_pw2rs 101 11.0 0.001 0.001 0.048 0.048
- dbcsr_mm_cannon_multiply 101 8.0 0.004 0.004 0.041 0.041
- quickstep_create_force_env 1 2.0 0.000 0.000 0.023 0.023
- dbcsr_complete_redistribute 302 9.0 0.010 0.010 0.022 0.022
- copy_dbcsr_to_fm 400 7.0 0.003 0.003 0.022 0.022
- pw_poisson_solve 101 9.0 0.016 0.016 0.021 0.021
- pw_gather_s 304 12.0 0.021 0.021 0.021 0.021
- pw_scatter_s 303 12.0 0.020 0.020 0.020 0.020
- qs_diis_b_step 99 6.0 0.001 0.001 0.017 0.017
- create_qs_kind_set 1 3.0 0.000 0.000 0.014 0.014
- read_qs_kind 1 4.0 0.008 0.008 0.014 0.014
- eigensolver 100 6.0 0.000 0.000 0.014 0.014
- pw_copy 606 10.8 0.013 0.013 0.013 0.013
- dbcsr_make_images 202 9.0 0.000 0.000 0.012 0.012
- dbcsr_finalize 726 10.0 0.002 0.002 0.012 0.012
- make_images 202 10.0 0.002 0.002 0.012 0.012
- -------------------------------------------------------------------------------
-
- **** **** ****** ** PROGRAM ENDED AT 2016-02-08 21:57:51.612
- ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
- ** **** ****** PROGRAM RAN BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 5982
- **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
- ab-base/parsers/cp2k/test/unittests/c
- p2k_2.6 (copy).2/atom_label/output_fi
- le
diff --git a/test/unittests/cp2k_2.6.2/atom_position/output_file/atom_position.out b/test/unittests/cp2k_2.6.2/atom_position/output_file/atom_position.out
deleted file mode 100644
index 00b6bb96e73d213e992f415b1ac3497fd7ccf6ce..0000000000000000000000000000000000000000
--- a/test/unittests/cp2k_2.6.2/atom_position/output_file/atom_position.out
+++ /dev/null
@@ -1,1436 +0,0 @@
- DBCSR| Multiplication driver SMM
- DBCSR| Multrec recursion limit 512
- DBCSR| Multiplication stack size 1000
- DBCSR| Multiplication size stacks 3
- DBCSR| Use subcommunicators T
- DBCSR| Use MPI combined types F
- DBCSR| Use MPI memory allocation T
- DBCSR| Use Communication thread T
- DBCSR| Communication thread load 87
-
-
- **** **** ****** ** PROGRAM STARTED AT 2016-02-08 21:53:57.367
- ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
- ** **** ****** PROGRAM STARTED BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 5759
- **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
- ab-base/parsers/cp2k/test/unittests/c
- p2k_2.6 (copy).2/atom_position/output
- _file
-
- CP2K| version string: CP2K version 2.6.2
- CP2K| source code revision number: svn:15893
- CP2K| is freely available from http://www.cp2k.org/
- CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
- CP2K| Program compiled on lauri-Lenovo-Z50-70
- CP2K| Program compiled for Linux-x86-64-gfortran_basic
- CP2K| Input file name atom_position.inp
-
- GLOBAL| Force Environment number 1
- GLOBAL| Basis set file name ../../data/BASIS_SET
- GLOBAL| Geminal file name BASIS_GEMINAL
- GLOBAL| Potential file name ../../data/GTH_POTENTIALS
- GLOBAL| MM Potential file name MM_POTENTIAL
- GLOBAL| Coordinate file name __STD_INPUT__
- GLOBAL| Method name CP2K
- GLOBAL| Project name si_bulk
- GLOBAL| Preferred FFT library FFTW3
- GLOBAL| Preferred diagonalization lib. SL
- GLOBAL| Run type ENERGY_FORCE
- GLOBAL| All-to-all communication in single precision F
- GLOBAL| FFTs using library dependent lengths F
- GLOBAL| Global print level MEDIUM
- GLOBAL| Total number of message passing processes 1
- GLOBAL| Number of threads for this process 1
- GLOBAL| This output is from process 0
-
- MEMORY| system memory details [Kb]
- MEMORY| rank 0 min max average
- MEMORY| MemTotal 8070384 8070384 8070384 8070384
- MEMORY| MemFree 2883752 2883752 2883752 2883752
- MEMORY| Buffers 838356 838356 838356 838356
- MEMORY| Cached 2360536 2360536 2360536 2360536
- MEMORY| Slab 559828 559828 559828 559828
- MEMORY| SReclaimable 523940 523940 523940 523940
- MEMORY| MemLikelyFree 6606584 6606584 6606584 6606584
-
-
- *** Fundamental physical constants (SI units) ***
-
- *** Literature: B. J. Mohr and B. N. Taylor,
- *** CODATA recommended values of the fundamental physical
- *** constants: 2006, Web Version 5.1
- *** http://physics.nist.gov/constants
-
- Speed of light in vacuum [m/s] 2.99792458000000E+08
- Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
- Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
- Planck constant (h) [J*s] 6.62606896000000E-34
- Planck constant (h-bar) [J*s] 1.05457162825177E-34
- Elementary charge [C] 1.60217648700000E-19
- Electron mass [kg] 9.10938215000000E-31
- Electron g factor [ ] -2.00231930436220E+00
- Proton mass [kg] 1.67262163700000E-27
- Fine-structure constant 7.29735253760000E-03
- Rydberg constant [1/m] 1.09737315685270E+07
- Avogadro constant [1/mol] 6.02214179000000E+23
- Boltzmann constant [J/K] 1.38065040000000E-23
- Atomic mass unit [kg] 1.66053878200000E-27
- Bohr radius [m] 5.29177208590000E-11
-
- *** Conversion factors ***
-
- [u] -> [a.u.] 1.82288848426455E+03
- [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
- [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
- [a.u.] -> [s] 2.41888432650478E-17
- [a.u.] -> [fs] 2.41888432650478E-02
- [a.u.] -> [J] 4.35974393937059E-18
- [a.u.] -> [N] 8.23872205491840E-08
- [a.u.] -> [K] 3.15774647902944E+05
- [a.u.] -> [kJ/mol] 2.62549961709828E+03
- [a.u.] -> [kcal/mol] 6.27509468713739E+02
- [a.u.] -> [Pa] 2.94210107994716E+13
- [a.u.] -> [bar] 2.94210107994716E+08
- [a.u.] -> [atm] 2.90362800883016E+08
- [a.u.] -> [eV] 2.72113838565563E+01
- [a.u.] -> [Hz] 6.57968392072181E+15
- [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
- [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
-
-
- CELL_TOP| Volume [angstrom^3]: 160.165
- CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
- CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
- CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
- CELL_TOP| Angle (b,c), alpha [degree]: 90.000
- CELL_TOP| Angle (a,c), beta [degree]: 90.000
- CELL_TOP| Angle (a,b), gamma [degree]: 90.000
- CELL_TOP| Numerically orthorhombic: YES
-
- GENERATE| Preliminary Number of Bonds generated: 0
- GENERATE| Achieved consistency in connectivity generation.
-
- CELL| Volume [angstrom^3]: 160.165
- CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
- CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
- CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
- CELL| Angle (b,c), alpha [degree]: 90.000
- CELL| Angle (a,c), beta [degree]: 90.000
- CELL| Angle (a,b), gamma [degree]: 90.000
- CELL| Numerically orthorhombic: YES
-
- CELL_REF| Volume [angstrom^3]: 160.165
- CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
- CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
- CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
- CELL_REF| Angle (b,c), alpha [degree]: 90.000
- CELL_REF| Angle (a,c), beta [degree]: 90.000
- CELL_REF| Angle (a,b), gamma [degree]: 90.000
- CELL_REF| Numerically orthorhombic: YES
-
- *******************************************************************************
- *******************************************************************************
- ** **
- ** ##### ## ## **
- ** ## ## ## ## ## **
- ** ## ## ## ###### **
- ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
- ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
- ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
- ** ## ### ## ## ## ## ## ## ## ## ## ## **
- ** ####### ##### ## ##### ## ## #### ## ##### ## **
- ** ## ## **
- ** **
- ** ... make the atoms dance **
- ** **
- ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
- ** **
- *******************************************************************************
-
- DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
- DFT| Multiplicity 1
- DFT| Number of spin states 1
- DFT| Charge 0
- DFT| Self-interaction correction (SIC) NO
- DFT| Cutoffs: density 1.000000E-10
- DFT| gradient 1.000000E-10
- DFT| tau 1.000000E-10
- DFT| cutoff_smoothing_range 0.000000E+00
- DFT| XC density smoothing NONE
- DFT| XC derivatives PW
- FUNCTIONAL| ROUTINE=NEW
- FUNCTIONAL| PADE:
- FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
-
- QS| Method: GPW
- QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
- QS| Number of grid levels: 2
- QS| Density cutoff [a.u.]: 25.0
- QS| Multi grid cutoff [a.u.]: 1) grid level 25.0
- QS| 2) grid level 8.3
- QS| Grid level progression factor: 3.0
- QS| Relative density cutoff [a.u.]: 12.5
- QS| Consistent realspace mapping and integration
- QS| Interaction thresholds: eps_pgf_orb: 3.2E-02
- QS| eps_filter_matrix: 0.0E+00
- QS| eps_core_charge: 1.0E-05
- QS| eps_rho_gspace: 1.0E-03
- QS| eps_rho_rspace: 1.0E-03
- QS| eps_gvg_rspace: 3.2E-02
- QS| eps_ppl: 1.0E-02
- QS| eps_ppnl: 3.2E-04
-
-
- ATOMIC KIND INFORMATION
-
- 1. Atomic kind: Si Number of atoms: 1
-
- Orbital Basis Set DZVP-GTH-PADE
-
- Number of orbital shell sets: 2
- Number of orbital shells: 5
- Number of primitive Cartesian functions: 5
- Number of Cartesian basis functions: 14
- Number of spherical basis functions: 13
- Norm type: 2
-
- Normalised Cartesian orbitals:
-
- Set Shell Orbital Exponent Coefficient
-
- 1 1 3s 1.203242 0.269412
- 0.468841 -0.102290
- 0.167986 -0.147195
- 0.057562 -0.015996
-
- 1 2 4s 1.203242 0.000000
- 0.468841 0.000000
- 0.167986 0.000000
- 0.057562 0.083755
-
- 1 3 4px 1.203242 0.085242
- 0.468841 -0.143473
- 0.167986 -0.083408
- 0.057562 -0.014565
- 1 3 4py 1.203242 0.085242
- 0.468841 -0.143473
- 0.167986 -0.083408
- 0.057562 -0.014565
- 1 3 4pz 1.203242 0.085242
- 0.468841 -0.143473
- 0.167986 -0.083408
- 0.057562 -0.014565
-
- 1 4 5px 1.203242 0.000000
- 0.468841 0.000000
- 0.167986 0.000000
- 0.057562 0.040189
- 1 4 5py 1.203242 0.000000
- 0.468841 0.000000
- 0.167986 0.000000
- 0.057562 0.040189
- 1 4 5pz 1.203242 0.000000
- 0.468841 0.000000
- 0.167986 0.000000
- 0.057562 0.040189
-
- 2 1 3dx2 0.450000 0.406941
- 2 1 3dxy 0.450000 0.704842
- 2 1 3dxz 0.450000 0.704842
- 2 1 3dy2 0.450000 0.406941
- 2 1 3dyz 0.450000 0.704842
- 2 1 3dz2 0.450000 0.406941
-
- Potential information for GTH-PADE-q4
-
- Description: Goedecker-Teter-Hutter pseudopotential
- Goedecker et al., PRB 54, 1703 (1996)
- Hartwigsen et al., PRB 58, 3641 (1998)
- Krack, TCA 114, 145 (2005)
-
- Gaussian exponent of the core charge distribution: 2.582645
- Electronic configuration (s p d ...): 2 2
-
- Parameters of the local part of the GTH pseudopotential:
-
- rloc C1 C2 C3 C4
- 0.440000 -7.336103
-
- Parameters of the non-local part of the GTH pseudopotential:
-
- l r(l) h(i,j,l)
-
- 0 0.422738 5.906928 -1.261894
- -1.261894 3.258196
- 1 0.484278 2.727013
-
-
- MOLECULE KIND INFORMATION
-
-
- All atoms are their own molecule, skipping detailed information
-
-
- TOTAL NUMBERS AND MAXIMUM NUMBERS
-
- Total number of - Atomic kinds: 1
- - Atoms: 1
- - Shell sets: 2
- - Shells: 5
- - Primitive Cartesian functions: 5
- - Cartesian basis functions: 14
- - Spherical basis functions: 13
-
- Maximum angular momentum of- Orbital basis functions: 2
- - Local part of the GTH pseudopotential: 0
- - Non-local part of the GTH pseudopotential: 2
-
-
- MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
-
- Atom Kind Element X Y Z Z(eff) Mass
-
- 1 1 Si 14 2.500000 2.500000 2.500000 4.00 28.0855
-
-
-
-
- SCF PARAMETERS Density guess: ATOMIC
- --------------------------------------------------------
- max_scf: 100
- max_scf_history: 0
- max_diis: 4
- --------------------------------------------------------
- eps_scf: 1.00E-03
- eps_scf_history: 0.00E+00
- eps_diis: 1.00E-01
- eps_eigval: 1.00E-05
- --------------------------------------------------------
- level_shift [a.u.]: 0.00
- --------------------------------------------------------
- Mixing method: DIRECT_P_MIXING
- --------------------------------------------------------
- No outer SCF
-
- PW_GRID| Information for grid number 1
- PW_GRID| Cutoff [a.u.] 25.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -12 11 Points: 24
- PW_GRID| Bounds 2 -12 11 Points: 24
- PW_GRID| Bounds 3 -12 11 Points: 24
- PW_GRID| Volume element (a.u.^3) 0.7819E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 2
- PW_GRID| Cutoff [a.u.] 8.3
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -7 7 Points: 15
- PW_GRID| Bounds 2 -7 7 Points: 15
- PW_GRID| Bounds 3 -7 7 Points: 15
- PW_GRID| Volume element (a.u.^3) 0.3203 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 1
- RS_GRID| Bounds 1 -12 11 Points: 24
- RS_GRID| Bounds 2 -12 11 Points: 24
- RS_GRID| Bounds 3 -12 11 Points: 24
-
- RS_GRID| Information for grid number 2
- RS_GRID| Bounds 1 -7 7 Points: 15
- RS_GRID| Bounds 2 -7 7 Points: 15
- RS_GRID| Bounds 3 -7 7 Points: 15
-
- DISTRIBUTION OF THE PARTICLES (ROWS)
- Process row Number of particles Number of matrix rows
- 0 1 -1
- Sum 1 -1
-
- DISTRIBUTION OF THE PARTICLES (COLUMNS)
- Process col Number of particles Number of matrix columns
- 0 1 -1
- Sum 1 -1
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 7
- Total number of matrix elements: 1183
- Average number of particle pairs: 7
- Maximum number of particle pairs: 7
- Average number of matrix element: 1183
- Maximum number of matrix elements: 1183
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 1
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 1
- Maximum number of blocks per CPU: 1
- Average number of matrix elements per CPU: 179
- Maximum number of matrix elements per CPU: 179
-
- Number of electrons: 4
- Number of occupied orbitals: 2
- Number of molecular orbitals: 2
-
- Number of orbital functions: 13
- Number of independent orbital functions: 13
-
- Extrapolation method: initial_guess
-
- Atomic guess: The first density matrix is obtained in terms of atomic orbitals
- and electronic configurations assigned to each atomic kind
-
- Guess for atomic kind: Si
-
- Electronic structure
- Total number of core electrons 10.00
- Total number of valence electrons 4.00
- Total number of electrons 14.00
- Multiplicity not specified
- S [ 2.00 2.00] 2.00
- P [ 6.00] 2.00
-
-
- *******************************************************************************
- Iteration Convergence Energy [au]
- *******************************************************************************
- 1 0.191310 -3.618313869735
- 2 0.731569E-01 -3.691159009622
- 3 0.405574E-02 -3.699900512584
- 4 0.328704E-02 -3.699908407293
- 5 0.320845E-02 -3.699909118998
- 6 0.316809E-02 -3.699909477757
- 7 0.331859E-05 -3.699923449535
- 8 0.110258E-06 -3.699923449550
-
- Energy components [Hartree] Total Energy :: -3.699923449550
- Band Energy :: -1.012729790251
- Kinetic Energy :: 1.397012768229
- Potential Energy :: -5.096936217779
- Virial (-V/T) :: 3.648453567279
- Core Energy :: -5.703543362687
- XC Energy :: -0.980691562795
- Coulomb Energy :: 2.984311475932
- Total Pseudopotential Energy :: -7.145739758818
- Local Pseudopotential Energy :: -7.987908627736
- Nonlocal Pseudopotential Energy :: 0.842168868918
- Confinement :: 0.451836279031
-
- Orbital energies State L Occupation Energy[a.u.] Energy[eV]
-
- 1 0 2.000 -0.378230 -10.292155
-
- 1 1 2.000 -0.128135 -3.486734
-
- Re-scaling the density matrix to get the right number of electrons
- # Electrons Trace(P) Scaling factor
- 4 3.957 1.011
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998780673 0.0001219327
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0053166081
- Total charge density g-space grids: -0.0053166081
-
- 1 P_Mix/Diag. 0.40E+00 0.0 0.64432149 -3.7606254532 -3.76E+00
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998576518 0.0001423482
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052961926
- Total charge density g-space grids: -0.0052961926
-
- 2 P_Mix/Diag. 0.40E+00 0.0 0.88692566 -3.7558758346 4.75E-03
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998492106 0.0001507894
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052877513
- Total charge density g-space grids: -0.0052877513
-
- 3 P_Mix/Diag. 0.40E+00 0.0 0.99775281 -3.7551723033 7.04E-04
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998341809 0.0001658191
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052727217
- Total charge density g-space grids: -0.0052727217
-
- 4 P_Mix/Diag. 0.40E+00 0.0 0.88473926 -3.7553858800 -2.14E-04
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998383660 0.0001616340
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052769068
- Total charge density g-space grids: -0.0052769068
-
- 5 P_Mix/Diag. 0.40E+00 0.0 1.10524957 -3.7541679160 1.22E-03
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998386315 0.0001613685
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052771723
- Total charge density g-space grids: -0.0052771723
-
- 6 P_Mix/Diag. 0.40E+00 0.0 0.90828300 -3.7538836602 2.84E-04
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998292882 0.0001707118
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052678290
- Total charge density g-space grids: -0.0052678290
-
- 7 P_Mix/Diag. 0.40E+00 0.0 0.87883798 -3.7539652510 -8.16E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998360717 0.0001639283
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052746125
- Total charge density g-space grids: -0.0052746125
-
- 8 P_Mix/Diag. 0.40E+00 0.0 1.24444359 -3.7536328321 3.32E-04
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998363177 0.0001636823
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052748585
- Total charge density g-space grids: -0.0052748585
-
- 9 P_Mix/Diag. 0.40E+00 0.0 1.12228515 -3.7535213108 1.12E-04
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998293918 0.0001706082
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052679326
- Total charge density g-space grids: -0.0052679326
-
- 10 P_Mix/Diag. 0.40E+00 0.0 1.17428844 -3.7535756656 -5.44E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998352922 0.0001647078
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052738329
- Total charge density g-space grids: -0.0052738329
-
- 11 P_Mix/Diag. 0.40E+00 0.0 1.38284077 -3.7534361953 1.39E-04
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998349119 0.0001650881
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052734527
- Total charge density g-space grids: -0.0052734527
-
- 12 P_Mix/Diag. 0.40E+00 0.0 1.35878697 -3.7533903052 4.59E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998306310 0.0001693690
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052691718
- Total charge density g-space grids: -0.0052691718
-
- 13 P_Mix/Diag. 0.40E+00 0.0 1.39324934 -3.7534082376 -1.79E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998343227 0.0001656773
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052728635
- Total charge density g-space grids: -0.0052728635
-
- 14 P_Mix/Diag. 0.40E+00 0.0 1.46370606 -3.7533544207 5.38E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998338851 0.0001661149
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052724259
- Total charge density g-space grids: -0.0052724259
-
- 15 P_Mix/Diag. 0.40E+00 0.0 1.46252632 -3.7533421479 1.23E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998317909 0.0001682091
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052703317
- Total charge density g-space grids: -0.0052703317
-
- 16 P_Mix/Diag. 0.40E+00 0.0 1.47241590 -3.7533471117 -4.96E-06
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998336195 0.0001663805
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052721603
- Total charge density g-space grids: -0.0052721603
-
- 17 P_Mix/Diag. 0.40E+00 0.0 1.48860299 -3.7533323146 1.48E-05
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998333675 0.0001666325
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052719082
- Total charge density g-space grids: -0.0052719082
-
- 18 P_Mix/Diag. 0.40E+00 0.0 1.48891540 -3.7533299128 2.40E-06
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998324468 0.0001675532
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052709876
- Total charge density g-space grids: -0.0052709876
-
- 19 P_Mix/Diag. 0.40E+00 0.0 1.49089328 -3.7533312496 -1.34E-06
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998332703 0.0001667297
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052718111
- Total charge density g-space grids: -0.0052718111
-
- 20 P_Mix/Diag. 0.40E+00 0.0 1.49410501 -3.7533277776 3.47E-06
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998331518 0.0001668482
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052716926
- Total charge density g-space grids: -0.0052716926
-
- 21 P_Mix/Diag. 0.40E+00 0.0 1.49422329 -3.7533273482 4.29E-07
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998327571 0.0001672429
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052712979
- Total charge density g-space grids: -0.0052712979
-
- 22 P_Mix/Diag. 0.40E+00 0.0 1.49457523 -3.7533276671 -3.19E-07
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998331166 0.0001668834
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052716574
- Total charge density g-space grids: -0.0052716574
-
- 23 P_Mix/Diag. 0.40E+00 0.0 1.49518714 -3.7533269083 7.59E-07
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330643 0.0001669357
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052716051
- Total charge density g-space grids: -0.0052716051
-
- 24 P_Mix/Diag. 0.40E+00 0.0 1.49521728 -3.7533268307 7.77E-08
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998328957 0.0001671043
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052714365
- Total charge density g-space grids: -0.0052714365
-
- 25 P_Mix/Diag. 0.40E+00 0.0 1.49527716 -3.7533268974 -6.67E-08
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330509 0.0001669491
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715917
- Total charge density g-space grids: -0.0052715917
-
- 26 P_Mix/Diag. 0.40E+00 0.0 1.49539213 -3.7533267400 1.57E-07
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330282 0.0001669718
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715690
- Total charge density g-space grids: -0.0052715690
-
- 27 P_Mix/Diag. 0.40E+00 0.0 1.49539934 -3.7533267249 1.51E-08
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998329562 0.0001670438
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052714970
- Total charge density g-space grids: -0.0052714970
-
- 28 P_Mix/Diag. 0.40E+00 0.0 1.49540929 -3.7533267366 -1.17E-08
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330229 0.0001669771
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715636
- Total charge density g-space grids: -0.0052715636
-
- 29 P_Mix/Diag. 0.40E+00 0.0 1.49543061 -3.7533267060 3.06E-08
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330131 0.0001669869
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715539
- Total charge density g-space grids: -0.0052715539
-
- 30 P_Mix/Diag. 0.40E+00 0.0 1.49543240 -3.7533267027 3.36E-09
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998329823 0.0001670177
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715231
- Total charge density g-space grids: -0.0052715231
-
- 31 P_Mix/Diag. 0.40E+00 0.0 1.49543404 -3.7533267040 -1.27E-09
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330109 0.0001669891
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715517
- Total charge density g-space grids: -0.0052715517
-
- 32 P_Mix/Diag. 0.40E+00 0.0 1.49543788 -3.7533266987 5.24E-09
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330068 0.0001669932
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715475
- Total charge density g-space grids: -0.0052715475
-
- 33 P_Mix/Diag. 0.40E+00 0.0 1.49543837 -3.7533266978 8.85E-10
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998329936 0.0001670064
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715344
- Total charge density g-space grids: -0.0052715344
-
- 34 P_Mix/Diag. 0.40E+00 0.0 1.49543865 -3.7533266976 2.27E-10
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330058 0.0001669942
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715466
- Total charge density g-space grids: -0.0052715466
-
- 35 P_Mix/Diag. 0.40E+00 0.0 1.49543930 -3.7533266970 6.10E-10
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330040 0.0001669960
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715448
- Total charge density g-space grids: -0.0052715448
-
- 36 P_Mix/Diag. 0.40E+00 0.0 1.49543945 -3.7533266967 2.76E-10
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998329984 0.0001670016
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715392
- Total charge density g-space grids: -0.0052715392
-
- 37 P_Mix/Diag. 0.40E+00 0.0 1.49543950 -3.7533266965 2.48E-10
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330036 0.0001669964
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715444
- Total charge density g-space grids: -0.0052715444
-
- 38 P_Mix/Diag. 0.40E+00 0.0 1.49543959 -3.7533266965 -7.25E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330029 0.0001669971
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715437
- Total charge density g-space grids: -0.0052715437
-
- 39 P_Mix/Diag. 0.40E+00 0.0 1.49543964 -3.7533266965 9.75E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330005 0.0001669995
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715412
- Total charge density g-space grids: -0.0052715412
-
- 40 P_Mix/Diag. 0.40E+00 0.0 1.49543965 -3.7533266963 1.34E-10
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330027 0.0001669973
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715435
- Total charge density g-space grids: -0.0052715435
-
- 41 P_Mix/Diag. 0.40E+00 0.0 1.49543965 -3.7533266964 -9.82E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330024 0.0001669976
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715432
- Total charge density g-space grids: -0.0052715432
-
- 42 P_Mix/Diag. 0.40E+00 0.0 1.49543967 -3.7533266964 3.74E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330013 0.0001669987
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715421
- Total charge density g-space grids: -0.0052715421
-
- 43 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 6.20E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330023 0.0001669977
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715431
- Total charge density g-space grids: -0.0052715431
-
- 44 P_Mix/Diag. 0.40E+00 0.0 1.49543967 -3.7533266964 -5.53E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330022 0.0001669978
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715430
- Total charge density g-space grids: -0.0052715430
-
- 45 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266964 1.51E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330017 0.0001669983
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715425
- Total charge density g-space grids: -0.0052715425
-
- 46 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.73E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330021 0.0001669979
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715429
- Total charge density g-space grids: -0.0052715429
-
- 47 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266964 -2.63E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330021 0.0001669979
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715429
- Total charge density g-space grids: -0.0052715429
-
- 48 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 6.23E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330019 0.0001669981
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715427
- Total charge density g-space grids: -0.0052715427
-
- 49 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.18E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330021 0.0001669979
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715429
- Total charge density g-space grids: -0.0052715429
-
- 50 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -1.18E-11
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 51 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.62E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715427
- Total charge density g-space grids: -0.0052715427
-
- 52 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 5.05E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 53 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -5.13E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 54 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.11E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 55 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.16E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 56 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -2.21E-12
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 57 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 4.69E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 58 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 9.24E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 59 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -9.50E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 60 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.99E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 61 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 3.97E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 62 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -4.07E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 63 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 8.53E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 64 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.70E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 65 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -1.76E-13
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 66 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 3.82E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 67 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 7.06E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 68 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -7.37E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 69 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.73E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 70 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.98E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 71 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -3.20E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 72 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 6.66E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 73 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.33E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 74 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -1.33E-14
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 75 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.66E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 76 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 4.44E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 77 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -6.22E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 78 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.78E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 79 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.66E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 80 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -3.55E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 81 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.78E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 82 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 0.00E+00
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 83 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -8.88E-16
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 84 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 8.88E-16
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 85 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 0.00E+00
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 86 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -4.44E-16
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 87 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -4.44E-16
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 88 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -4.44E-16
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 89 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 2.22E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 90 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -1.78E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 91 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.33E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 92 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -8.88E-16
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 93 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.33E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 94 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -2.66E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 95 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.33E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 96 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.33E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 97 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -1.78E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 98 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 0.00E+00
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 99 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 1.78E-15
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- 100 P_Mix/Diag. 0.40E+00 0.0 1.49543968 -3.7533266963 -1.78E-15
-
- *** SCF run NOT converged ***
-
-
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
- Overlap energy of the core charge distribution: 0.00000000000000
- Self energy of the core charge distribution: -10.25799242814102
- Core Hamiltonian energy: 1.92579058823322
- Hartree energy: 5.54661302811071
- Exchange-correlation energy: -0.96773788454698
-
- Total energy: -3.75332669634408
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- # Total charge 4.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 3.428 0.572
-
- Total Charge 0.572
- !-----------------------------------------------------------------------------!
-
- Trace(PS): 4.0000000000
- Electronic density on regular grids: -3.9998330020 0.0001669980
- Core density on regular grids: 3.9945614592 -0.0054385408
- Total charge density on r-space grids: -0.0052715428
- Total charge density g-space grids: -0.0052715428
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.732386971085636
-
-
- -------------------------------------------------------------------------------
- - -
- - DBCSR STATISTICS -
- - -
- -------------------------------------------------------------------------------
- COUNTER CPU ACC ACC%
- number of processed stacks 101 0 0.0
- matmuls inhomo. stacks 0 0 0.0
- matmuls total 101 0 0.0
- flops 13 x 13 x 2 68276 0 0.0
- flops total 68276 0 0.0
- marketing flops 68276
- -------------------------------------------------------------------------------
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 311 cutoff [a.u.] 25.00
- count for grid 2: 332 cutoff [a.u.] 8.33
- total gridlevel count : 643
-
- -------------------------------------------------------------------------------
- - -
- - MESSAGE PASSING PERFORMANCE -
- - -
- -------------------------------------------------------------------------------
-
- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
- MP_Group 3 0.000
- MP_Bcast 102 0.000 4. 1.73
- MP_Allreduce 1170 0.001 8. 18.34
- MP_Sync 2 0.000
- MP_Alltoall 2316 0.001 522. 875.34
- MP_Wait 2424 0.001
- MP_ISend 808 0.001 228. 128.34
- MP_IRecv 808 0.000 228. 400.89
- MP_Memory 2424 0.001
- -------------------------------------------------------------------------------
-
-
- -------------------------------------------------------------------------------
- - -
- - R E F E R E N C E S -
- - -
- -------------------------------------------------------------------------------
-
- CP2K version 2.6.2, the CP2K developers group (2015).
- CP2K is freely available from http://www.cp2k.org/ .
-
- Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
- PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
- Sparse matrix multiplication: The distributed block-compressed sparse
- row library.
- http://dx.doi.org/10.1016/j.parco.2014.03.012
-
-
- Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
- WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
- CP2K: atomistic simulations of condensed matter systems.
- http://dx.doi.org/10.1002/wcms.1159
-
-
- Krack, M.
- THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
- Pseudopotentials for H to Kr optimized for gradient-corrected
- exchange-correlation functionals.
- http://dx.doi.org/10.1007/s00214-005-0655-y
-
-
- VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
- Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
- QUICKSTEP: Fast and accurate density functional calculations using a
- mixed Gaussian and plane waves approach.
- http://dx.doi.org/10.1016/j.cpc.2004.12.014
-
-
- Frigo, M; Johnson, SG.
- PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
- The design and implementation of FFTW3.
- http://dx.doi.org/10.1109/JPROC.2004.840301
-
-
- Hartwigsen, C; Goedecker, S; Hutter, J.
- PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
- Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
- http://dx.doi.org/10.1103/PhysRevB.58.3641
-
-
- Lippert, G; Hutter, J; Parrinello, M.
- MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
- A hybrid Gaussian and plane wave density functional scheme.
- http://dx.doi.org/10.1080/002689797170220
-
-
- Goedecker, S; Teter, M; Hutter, J.
- PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
- Separable dual-space Gaussian pseudopotentials.
- http://dx.doi.org/10.1103/PhysRevB.54.1703
-
-
- -------------------------------------------------------------------------------
- - -
- - T I M I N G -
- - -
- -------------------------------------------------------------------------------
- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
- MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.002 0.002 0.586 0.586
- qs_forces 1 2.0 0.000 0.000 0.560 0.560
- qs_energies_scf 1 3.0 0.000 0.000 0.556 0.556
- scf_env_do_scf 1 4.0 0.000 0.000 0.541 0.541
- scf_env_do_scf_inner_loop 100 5.0 0.007 0.007 0.541 0.541
- rebuild_ks_matrix 101 7.0 0.000 0.000 0.285 0.285
- qs_ks_build_kohn_sham_matrix 101 8.0 0.008 0.008 0.285 0.285
- qs_ks_update_qs_env 100 6.0 0.000 0.000 0.284 0.284
- fft_wrap_pw1pw2 607 10.0 0.002 0.002 0.165 0.165
- fft_wrap_pw1pw2_30 405 10.7 0.009 0.009 0.151 0.151
- qs_rho_update_rho 101 6.0 0.000 0.000 0.147 0.147
- calculate_rho_elec 101 7.0 0.057 0.057 0.147 0.147
- sum_up_and_integrate 101 9.0 0.002 0.002 0.132 0.132
- integrate_v_rspace 101 10.0 0.076 0.076 0.130 0.130
- fft3d_s 608 12.0 0.102 0.102 0.112 0.112
- density_rs2pw 101 8.0 0.001 0.001 0.089 0.089
- qs_vxc_create 101 9.0 0.001 0.001 0.078 0.078
- xc_vxc_pw_create 101 10.0 0.009 0.009 0.077 0.077
- xc_rho_set_and_dset_create 101 11.0 0.001 0.001 0.068 0.068
- xc_functional_eval 101 12.0 0.065 0.065 0.065 0.065
- calculate_dm_sparse 100 6.0 0.000 0.000 0.056 0.056
- cp_dbcsr_plus_fm_fm_t_native 101 7.0 0.001 0.001 0.056 0.056
- potential_pw2rs 101 11.0 0.001 0.001 0.049 0.049
- dbcsr_mm_cannon_multiply 101 8.0 0.004 0.004 0.042 0.042
- quickstep_create_force_env 1 2.0 0.000 0.000 0.023 0.023
- dbcsr_complete_redistribute 302 9.0 0.010 0.010 0.023 0.023
- pw_poisson_solve 101 9.0 0.016 0.016 0.023 0.023
- copy_dbcsr_to_fm 400 7.0 0.003 0.003 0.022 0.022
- pw_gather_s 304 12.0 0.022 0.022 0.022 0.022
- pw_scatter_s 303 12.0 0.020 0.020 0.020 0.020
- qs_diis_b_step 99 6.0 0.001 0.001 0.017 0.017
- eigensolver 100 6.0 0.000 0.000 0.014 0.014
- create_qs_kind_set 1 3.0 0.000 0.000 0.014 0.014
- read_qs_kind 1 4.0 0.008 0.008 0.014 0.014
- pw_copy 606 10.8 0.013 0.013 0.013 0.013
- dbcsr_make_images 202 9.0 0.000 0.000 0.012 0.012
- dbcsr_finalize 726 10.0 0.002 0.002 0.012 0.012
- make_images 202 10.0 0.002 0.002 0.012 0.012
- fft_wrap_pw1pw2_10 202 11.5 0.001 0.001 0.012 0.012
- -------------------------------------------------------------------------------
-
- **** **** ****** ** PROGRAM ENDED AT 2016-02-08 21:53:58.023
- ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
- ** **** ****** PROGRAM RAN BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 5759
- **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
- ab-base/parsers/cp2k/test/unittests/c
- p2k_2.6 (copy).2/atom_position/output
- _file
diff --git a/test/unittests/cp2k_2.6.2/cell/output_file/NaCl.out b/test/unittests/cp2k_2.6.2/cell/output_file/NaCl.out
deleted file mode 100644
index 44ffae12bd58701773ede132ca07d47e2b0b30b1..0000000000000000000000000000000000000000
--- a/test/unittests/cp2k_2.6.2/cell/output_file/NaCl.out
+++ /dev/null
@@ -1,941 +0,0 @@
- DBCSR| Multiplication driver SMM
- DBCSR| Multrec recursion limit 512
- DBCSR| Multiplication stack size 1000
- DBCSR| Multiplication size stacks 3
- DBCSR| Use subcommunicators T
- DBCSR| Use MPI combined types F
- DBCSR| Use MPI memory allocation T
- DBCSR| Use Communication thread T
- DBCSR| Communication thread load 87
-
-
- **** **** ****** ** PROGRAM STARTED AT 2015-12-28 10:43:30.708
- ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
- ** **** ****** PROGRAM STARTED BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 6460
- **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/parser-
- cp2k/cp2kparser/tests/cp2k_2.6.2/cell
- /from_output
-
- CP2K| version string: CP2K version 2.6.2
- CP2K| source code revision number: svn:15893
- CP2K| is freely available from http://www.cp2k.org/
- CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
- CP2K| Program compiled on lauri-Lenovo-Z50-70
- CP2K| Program compiled for Linux-x86-64-gfortran_basic
- CP2K| Input file name NaCl.inp
-
- GLOBAL| Force Environment number 1
- GLOBAL| Basis set file name ../../data/BASIS_SET
- GLOBAL| Geminal file name BASIS_GEMINAL
- GLOBAL| Potential file name ../../data/POTENTIAL
- GLOBAL| MM Potential file name MM_POTENTIAL
- GLOBAL| Coordinate file name __STD_INPUT__
- GLOBAL| Method name CP2K
- GLOBAL| Project name NaCl
- GLOBAL| Preferred FFT library FFTW3
- GLOBAL| Preferred diagonalization lib. SL
- GLOBAL| Run type ENERGY
- GLOBAL| All-to-all communication in single precision F
- GLOBAL| FFTs using library dependent lengths F
- GLOBAL| Global print level MEDIUM
- GLOBAL| Total number of message passing processes 1
- GLOBAL| Number of threads for this process 1
- GLOBAL| This output is from process 0
-
- MEMORY| system memory details [Kb]
- MEMORY| rank 0 min max average
- MEMORY| MemTotal 8070384 8070384 8070384 8070384
- MEMORY| MemFree 4130188 4130188 4130188 4130188
- MEMORY| Buffers 682600 682600 682600 682600
- MEMORY| Cached 1843832 1843832 1843832 1843832
- MEMORY| Slab 415292 415292 415292 415292
- MEMORY| SReclaimable 380424 380424 380424 380424
- MEMORY| MemLikelyFree 7037044 7037044 7037044 7037044
-
-
- *** Fundamental physical constants (SI units) ***
-
- *** Literature: B. J. Mohr and B. N. Taylor,
- *** CODATA recommended values of the fundamental physical
- *** constants: 2006, Web Version 5.1
- *** http://physics.nist.gov/constants
-
- Speed of light in vacuum [m/s] 2.99792458000000E+08
- Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
- Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
- Planck constant (h) [J*s] 6.62606896000000E-34
- Planck constant (h-bar) [J*s] 1.05457162825177E-34
- Elementary charge [C] 1.60217648700000E-19
- Electron mass [kg] 9.10938215000000E-31
- Electron g factor [ ] -2.00231930436220E+00
- Proton mass [kg] 1.67262163700000E-27
- Fine-structure constant 7.29735253760000E-03
- Rydberg constant [1/m] 1.09737315685270E+07
- Avogadro constant [1/mol] 6.02214179000000E+23
- Boltzmann constant [J/K] 1.38065040000000E-23
- Atomic mass unit [kg] 1.66053878200000E-27
- Bohr radius [m] 5.29177208590000E-11
-
- *** Conversion factors ***
-
- [u] -> [a.u.] 1.82288848426455E+03
- [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
- [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
- [a.u.] -> [s] 2.41888432650478E-17
- [a.u.] -> [fs] 2.41888432650478E-02
- [a.u.] -> [J] 4.35974393937059E-18
- [a.u.] -> [N] 8.23872205491840E-08
- [a.u.] -> [K] 3.15774647902944E+05
- [a.u.] -> [kJ/mol] 2.62549961709828E+03
- [a.u.] -> [kcal/mol] 6.27509468713739E+02
- [a.u.] -> [Pa] 2.94210107994716E+13
- [a.u.] -> [bar] 2.94210107994716E+08
- [a.u.] -> [atm] 2.90362800883016E+08
- [a.u.] -> [eV] 2.72113838565563E+01
- [a.u.] -> [Hz] 6.57968392072181E+15
- [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
- [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
-
-
- CELL_TOP| Volume [angstrom^3]: 216.000
- CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
- CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
- CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
- CELL_TOP| Angle (b,c), alpha [degree]: 90.000
- CELL_TOP| Angle (a,c), beta [degree]: 90.000
- CELL_TOP| Angle (a,b), gamma [degree]: 90.000
- CELL_TOP| Numerically orthorhombic: YES
-
- GENERATE| Preliminary Number of Bonds generated: 0
- GENERATE| Achieved consistency in connectivity generation.
-
- CELL| Volume [angstrom^3]: 216.000
- CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000
- CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000
- CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000
- CELL| Angle (b,c), alpha [degree]: 90.000
- CELL| Angle (a,c), beta [degree]: 90.000
- CELL| Angle (a,b), gamma [degree]: 90.000
- CELL| Numerically orthorhombic: YES
-
- CELL_REF| Volume [angstrom^3]: 216.000
- CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000
- CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000
- CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000
- CELL_REF| Angle (b,c), alpha [degree]: 90.000
- CELL_REF| Angle (a,c), beta [degree]: 90.000
- CELL_REF| Angle (a,b), gamma [degree]: 90.000
- CELL_REF| Numerically orthorhombic: YES
-
- *******************************************************************************
- *******************************************************************************
- ** **
- ** ##### ## ## **
- ** ## ## ## ## ## **
- ** ## ## ## ###### **
- ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
- ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
- ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
- ** ## ### ## ## ## ## ## ## ## ## ## ## **
- ** ####### ##### ## ##### ## ## #### ## ##### ## **
- ** ## ## **
- ** **
- ** ... make the atoms dance **
- ** **
- ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
- ** **
- *******************************************************************************
-
- DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
- DFT| Multiplicity 1
- DFT| Number of spin states 1
- DFT| Charge 0
- DFT| Self-interaction correction (SIC) NO
- DFT| Cutoffs: density 1.000000E-10
- DFT| gradient 1.000000E-10
- DFT| tau 1.000000E-10
- DFT| cutoff_smoothing_range 0.000000E+00
- DFT| XC density smoothing NONE
- DFT| XC derivatives PW
- FUNCTIONAL| ROUTINE=NEW
- FUNCTIONAL| PADE:
- FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
-
- QS| Method: GPW
- QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
- QS| Number of grid levels: 4
- QS| Density cutoff [a.u.]: 25.0
- QS| Multi grid cutoff [a.u.]: 1) grid level 25.0
- QS| 2) grid level 8.3
- QS| 3) grid level 2.8
- QS| 4) grid level 0.9
- QS| Grid level progression factor: 3.0
- QS| Relative density cutoff [a.u.]: 20.0
- QS| Consistent realspace mapping and integration
- QS| Interaction thresholds: eps_pgf_orb: 1.0E-03
- QS| eps_filter_matrix: 0.0E+00
- QS| eps_core_charge: 1.0E-08
- QS| eps_rho_gspace: 1.0E-06
- QS| eps_rho_rspace: 1.0E-06
- QS| eps_gvg_rspace: 1.0E-03
- QS| eps_ppl: 1.0E-02
- QS| eps_ppnl: 1.0E-05
-
-
- ATOMIC KIND INFORMATION
-
- 1. Atomic kind: Na Number of atoms: 1
-
- Orbital Basis Set DZVP-GTH-PADE
-
- Number of orbital shell sets: 2
- Number of orbital shells: 7
- Number of primitive Cartesian functions: 7
- Number of Cartesian basis functions: 18
- Number of spherical basis functions: 17
- Norm type: 2
-
- Normalised Cartesian orbitals:
-
- Set Shell Orbital Exponent Coefficient
-
- 1 1 2s 17.669969 -0.836802
- 6.907180 -0.196128
- 2.609909 0.565781
- 0.964971 0.414355
- 0.340039 0.055753
- 0.043249 -0.000116
-
- 1 2 3s 17.669969 0.166429
- 6.907180 0.029984
- 2.609909 -0.107878
- 0.964971 -0.151737
- 0.340039 -0.009556
- 0.043249 0.070220
-
- 1 3 4s 17.669969 0.000000
- 6.907180 0.000000
- 2.609909 0.000000
- 0.964971 0.000000
- 0.340039 0.000000
- 0.043249 0.067591
-
- 1 4 3px 17.669969 4.089683
- 6.907180 3.486089
- 2.609909 1.780211
- 0.964971 0.534722
- 0.340039 0.066936
- 0.043249 0.000162
- 1 4 3py 17.669969 4.089683
- 6.907180 3.486089
- 2.609909 1.780211
- 0.964971 0.534722
- 0.340039 0.066936
- 0.043249 0.000162
- 1 4 3pz 17.669969 4.089683
- 6.907180 3.486089
- 2.609909 1.780211
- 0.964971 0.534722
- 0.340039 0.066936
- 0.043249 0.000162
-
- 1 5 4px 17.669969 0.000000
- 6.907180 0.000000
- 2.609909 0.000000
- 0.964971 0.000000
- 0.340039 0.370128
- 0.043249 0.000000
- 1 5 4py 17.669969 0.000000
- 6.907180 0.000000
- 2.609909 0.000000
- 0.964971 0.000000
- 0.340039 0.370128
- 0.043249 0.000000
- 1 5 4pz 17.669969 0.000000
- 6.907180 0.000000
- 2.609909 0.000000
- 0.964971 0.000000
- 0.340039 0.370128
- 0.043249 0.000000
-
- 1 6 5px 17.669969 0.000000
- 6.907180 0.000000
- 2.609909 0.000000
- 0.964971 0.000000
- 0.340039 0.000000
- 0.043249 0.028113
- 1 6 5py 17.669969 0.000000
- 6.907180 0.000000
- 2.609909 0.000000
- 0.964971 0.000000
- 0.340039 0.000000
- 0.043249 0.028113
- 1 6 5pz 17.669969 0.000000
- 6.907180 0.000000
- 2.609909 0.000000
- 0.964971 0.000000
- 0.340039 0.000000
- 0.043249 0.028113
-
- 2 1 3dx2 0.116900 0.038467
- 2 1 3dxy 0.116900 0.066626
- 2 1 3dxz 0.116900 0.066626
- 2 1 3dy2 0.116900 0.038467
- 2 1 3dyz 0.116900 0.066626
- 2 1 3dz2 0.116900 0.038467
-
- Potential information for GTH-PADE-q1
-
- Description: Goedecker-Teter-Hutter pseudopotential
- Goedecker et al., PRB 54, 1703 (1996)
- Hartwigsen et al., PRB 58, 3641 (1998)
- Krack, TCA 114, 145 (2005)
-
- Gaussian exponent of the core charge distribution: 0.637652
- Electronic configuration (s p d ...): 1
-
- Parameters of the local part of the GTH pseudopotential:
-
- rloc C1 C2 C3 C4
- 0.885509 -1.238867
-
- Parameters of the non-local part of the GTH pseudopotential:
-
- l r(l) h(i,j,l)
-
- 0 0.661104 1.847271 -0.225409
- -0.225409 0.582004
- 1 0.857119 0.471133
-
- 2. Atomic kind: Cl Number of atoms: 1
-
- Orbital Basis Set DZVP-GTH-PADE
-
- Number of orbital shell sets: 2
- Number of orbital shells: 5
- Number of primitive Cartesian functions: 5
- Number of Cartesian basis functions: 14
- Number of spherical basis functions: 13
- Norm type: 2
-
- Normalised Cartesian orbitals:
-
- Set Shell Orbital Exponent Coefficient
-
- 1 1 3s 2.232176 0.493001
- 1.378774 -0.112421
- 0.426491 -0.312124
- 0.136667 -0.050864
-
- 1 2 4s 2.232176 0.000000
- 1.378774 0.000000
- 0.426491 0.000000
- 0.136667 0.160199
-
- 1 3 4px 2.232176 0.604906
- 1.378774 -0.624355
- 0.426491 -0.284012
- 0.136667 -0.046207
- 1 3 4py 2.232176 0.604906
- 1.378774 -0.624355
- 0.426491 -0.284012
- 0.136667 -0.046207
- 1 3 4pz 2.232176 0.604906
- 1.378774 -0.624355
- 0.426491 -0.284012
- 0.136667 -0.046207
-
- 1 4 5px 2.232176 0.000000
- 1.378774 0.000000
- 0.426491 0.000000
- 0.136667 0.118446
- 1 4 5py 2.232176 0.000000
- 1.378774 0.000000
- 0.426491 0.000000
- 0.136667 0.118446
- 1 4 5pz 2.232176 0.000000
- 1.378774 0.000000
- 0.426491 0.000000
- 0.136667 0.118446
-
- 2 1 3dx2 0.750000 0.994871
- 2 1 3dxy 0.750000 1.723167
- 2 1 3dxz 0.750000 1.723167
- 2 1 3dy2 0.750000 0.994871
- 2 1 3dyz 0.750000 1.723167
- 2 1 3dz2 0.750000 0.994871
-
- Potential information for GTH-PADE-q7
-
- Description: Goedecker-Teter-Hutter pseudopotential
- Goedecker et al., PRB 54, 1703 (1996)
- Hartwigsen et al., PRB 58, 3641 (1998)
- Krack, TCA 114, 145 (2005)
-
- Gaussian exponent of the core charge distribution: 2.974420
- Electronic configuration (s p d ...): 2 5
-
- Parameters of the local part of the GTH pseudopotential:
-
- rloc C1 C2 C3 C4
- 0.410000 -6.864754
-
- Parameters of the non-local part of the GTH pseudopotential:
-
- l r(l) h(i,j,l)
-
- 0 0.338208 9.062240 -1.961930
- -1.961930 5.065682
- 1 0.376137 4.465876
-
-
- MOLECULE KIND INFORMATION
-
-
- All atoms are their own molecule, skipping detailed information
-
-
- TOTAL NUMBERS AND MAXIMUM NUMBERS
-
- Total number of - Atomic kinds: 2
- - Atoms: 2
- - Shell sets: 4
- - Shells: 12
- - Primitive Cartesian functions: 12
- - Cartesian basis functions: 32
- - Spherical basis functions: 30
-
- Maximum angular momentum of- Orbital basis functions: 2
- - Local part of the GTH pseudopotential: 0
- - Non-local part of the GTH pseudopotential: 2
-
-
- MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
-
- Atom Kind Element X Y Z Z(eff) Mass
-
- 1 1 Na 11 0.000000 0.000000 -0.065587 1.00 22.9898
- 2 2 Cl 17 0.000000 -0.757136 0.520545 7.00 35.4530
-
-
-
-
- SCF PARAMETERS Density guess: ATOMIC
- --------------------------------------------------------
- max_scf: 50
- max_scf_history: 0
- max_diis: 4
- --------------------------------------------------------
- eps_scf: 1.00E-04
- eps_scf_history: 0.00E+00
- eps_diis: 1.00E-01
- eps_eigval: 1.00E-05
- --------------------------------------------------------
- level_shift [a.u.]: 0.00
- --------------------------------------------------------
- Mixing method: DIRECT_P_MIXING
- --------------------------------------------------------
- No outer SCF
-
- PW_GRID| Information for grid number 1
- PW_GRID| Cutoff [a.u.] 25.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -12 12 Points: 25
- PW_GRID| Bounds 2 -12 12 Points: 25
- PW_GRID| Bounds 3 -12 12 Points: 25
- PW_GRID| Volume element (a.u.^3) 0.9329E-01 Volume (a.u.^3) 1457.6403
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 2
- PW_GRID| Cutoff [a.u.] 8.3
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -7 7 Points: 15
- PW_GRID| Bounds 2 -7 7 Points: 15
- PW_GRID| Bounds 3 -7 7 Points: 15
- PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 1457.6403
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 3
- PW_GRID| Cutoff [a.u.] 2.8
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -4 4 Points: 9
- PW_GRID| Bounds 2 -4 4 Points: 9
- PW_GRID| Bounds 3 -4 4 Points: 9
- PW_GRID| Volume element (a.u.^3) 2.000 Volume (a.u.^3) 1457.6403
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 4
- PW_GRID| Cutoff [a.u.] 0.9
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -3 2 Points: 6
- PW_GRID| Bounds 2 -3 2 Points: 6
- PW_GRID| Bounds 3 -3 2 Points: 6
- PW_GRID| Volume element (a.u.^3) 6.748 Volume (a.u.^3) 1457.6403
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 1
- RS_GRID| Bounds 1 -12 12 Points: 25
- RS_GRID| Bounds 2 -12 12 Points: 25
- RS_GRID| Bounds 3 -12 12 Points: 25
-
- RS_GRID| Information for grid number 2
- RS_GRID| Bounds 1 -7 7 Points: 15
- RS_GRID| Bounds 2 -7 7 Points: 15
- RS_GRID| Bounds 3 -7 7 Points: 15
-
- RS_GRID| Information for grid number 3
- RS_GRID| Bounds 1 -4 4 Points: 9
- RS_GRID| Bounds 2 -4 4 Points: 9
- RS_GRID| Bounds 3 -4 4 Points: 9
-
- RS_GRID| Information for grid number 4
- RS_GRID| Bounds 1 -3 2 Points: 6
- RS_GRID| Bounds 2 -3 2 Points: 6
- RS_GRID| Bounds 3 -3 2 Points: 6
-
- DISTRIBUTION OF THE PARTICLES (ROWS)
- Process row Number of particles Number of matrix rows
- 0 2 -1
- Sum 2 -1
-
- DISTRIBUTION OF THE PARTICLES (COLUMNS)
- Process col Number of particles Number of matrix columns
- 0 2 -1
- Sum 2 -1
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 61
- Total number of matrix elements: 15361
- Average number of particle pairs: 61
- Maximum number of particle pairs: 61
- Average number of matrix element: 15361
- Maximum number of matrix elements: 15361
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 3
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 3
- Maximum number of blocks per CPU: 3
- Average number of matrix elements per CPU: 689
- Maximum number of matrix elements per CPU: 689
-
- Number of electrons: 8
- Number of occupied orbitals: 4
- Number of molecular orbitals: 4
-
- Number of orbital functions: 30
- Number of independent orbital functions: 30
-
- Extrapolation method: initial_guess
-
- Atomic guess: The first density matrix is obtained in terms of atomic orbitals
- and electronic configurations assigned to each atomic kind
-
- Guess for atomic kind: Na
-
- Electronic structure
- Total number of core electrons 10.00
- Total number of valence electrons 1.00
- Total number of electrons 11.00
- Multiplicity not specified
- S [ 2.00 2.00] 1.00
- P [ 6.00]
-
-
- *******************************************************************************
- Iteration Convergence Energy [au]
- *******************************************************************************
- 1 0.176355E-02 -0.156454337717
- 2 0.179435E-04 -0.156454838473
- 3 0.361609E-06 -0.156454838643
-
- Energy components [Hartree] Total Energy :: -0.156454838643
- Band Energy :: -0.073369634817
- Kinetic Energy :: 0.080395267426
- Potential Energy :: -0.236850106068
- Virial (-V/T) :: 2.946070255787
- Core Energy :: -0.167013111462
- XC Energy :: -0.103440328907
- Coulomb Energy :: 0.113998601726
- Total Pseudopotential Energy :: -0.271919164679
- Local Pseudopotential Energy :: -0.322755437392
- Nonlocal Pseudopotential Energy :: 0.050836272713
- Confinement :: 0.245107857917
-
- Orbital energies State L Occupation Energy[a.u.] Energy[eV]
-
- 1 0 1.000 -0.073370 -1.996489
-
-
- Guess for atomic kind: Cl
-
- Electronic structure
- Total number of core electrons 10.00
- Total number of valence electrons 7.00
- Total number of electrons 17.00
- Multiplicity not specified
- S [ 2.00 2.00] 2.00
- P [ 6.00] 5.00
-
-
- *******************************************************************************
- Iteration Convergence Energy [au]
- *******************************************************************************
- 1 1.43039 -14.160184255955
- 2 1.22339 -14.560590671614
- 3 0.353143E-02 -14.836128656234
- 4 0.237705E-03 -14.836133205193
- 5 0.135717E-03 -14.836133220758
- 6 0.961469E-04 -14.836133224512
- 7 0.512339E-06 -14.836133228300
-
- Energy components [Hartree] Total Energy :: -14.836133228300
- Band Energy :: -2.986084747143
- Kinetic Energy :: 5.627052734947
- Potential Energy :: -20.463185963247
- Virial (-V/T) :: 3.636572629959
- Core Energy :: -24.780415239999
- XC Energy :: -2.752981941265
- Coulomb Energy :: 12.697263952964
- Total Pseudopotential Energy :: -30.466197726355
- Local Pseudopotential Energy :: -33.678511187958
- Nonlocal Pseudopotential Energy :: 3.212313461604
- Confinement :: 0.587297514078
-
- Orbital energies State L Occupation Energy[a.u.] Energy[eV]
-
- 1 0 2.000 -0.742252 -20.197715
-
- 1 1 5.000 -0.300316 -8.172014
-
- Re-scaling the density matrix to get the right number of electrons
- # Electrons Trace(P) Scaling factor
- 8 8.434 0.949
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999843173 0.0000156827
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000285681
- Total charge density g-space grids: -0.0000285681
-
- 1 P_Mix/Diag. 0.40E+00 0.0 14.58139679 -13.4538970286 -1.35E+01
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999841529 0.0000158471
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000284037
- Total charge density g-space grids: -0.0000284037
-
- 2 P_Mix/Diag. 0.40E+00 0.0 6.57077844 -13.6695878959 -2.16E-01
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999789623 0.0000210377
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000232131
- Total charge density g-space grids: -0.0000232131
-
- 3 P_Mix/Diag. 0.40E+00 0.0 3.16008406 -13.7773296388 -1.08E-01
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999753584 0.0000246416
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000196092
- Total charge density g-space grids: -0.0000196092
-
- 4 P_Mix/Diag. 0.40E+00 0.0 2.45357060 -13.8411134710 -6.38E-02
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999739905 0.0000260095
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000182413
- Total charge density g-space grids: -0.0000182413
-
- 5 P_Mix/Diag. 0.40E+00 0.0 1.25065680 -13.8792385949 -3.81E-02
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999727135 0.0000272865
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000169643
- Total charge density g-space grids: -0.0000169643
-
- 6 P_Mix/Diag. 0.40E+00 0.0 0.91326537 -13.9020998776 -2.29E-02
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999720731 0.0000279269
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000163239
- Total charge density g-space grids: -0.0000163239
-
- 7 P_Mix/Diag. 0.40E+00 0.0 0.49828446 -13.9158250241 -1.37E-02
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999714915 0.0000285085
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000157422
- Total charge density g-space grids: -0.0000157422
-
- 8 P_Mix/Diag. 0.40E+00 0.0 0.35040230 -13.9240672806 -8.24E-03
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999711299 0.0000288701
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000153807
- Total charge density g-space grids: -0.0000153807
-
- 9 P_Mix/Diag. 0.40E+00 0.0 0.20187336 -13.9290165955 -4.95E-03
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999708318 0.0000291682
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000150826
- Total charge density g-space grids: -0.0000150826
-
- 10 P_Mix/Diag. 0.40E+00 0.0 0.13751445 -13.9319880353 -2.97E-03
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999706317 0.0000293683
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000148825
- Total charge density g-space grids: -0.0000148825
-
- 11 P_Mix/Diag. 0.40E+00 0.0 0.08201247 -13.9337716971 -1.78E-03
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999704801 0.0000295199
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000147309
- Total charge density g-space grids: -0.0000147309
-
- 12 DIIS/Diag. 0.13E-03 0.0 0.05796626 -13.9348422205 -1.07E-03
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999701579 0.0000298421
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000144087
- Total charge density g-space grids: -0.0000144087
-
- 13 DIIS/Diag. 0.25E-05 0.0 0.00032769 -13.9364485315 -1.61E-03
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999701562 0.0000298438
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000144070
- Total charge density g-space grids: -0.0000144070
-
- 14 DIIS/Diag. 0.36E-05 0.0 0.00020922 -13.9364485315 -1.74E-11
-
- Trace(PS): 8.0000000000
- Electronic density on regular grids: -7.9999701574 0.0000298426
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000144082
- Total charge density g-space grids: -0.0000144082
-
- 15 DIIS/Diag. 0.28E-05 0.0 0.00007963 -13.9364485315 -6.41E-12
-
- *** SCF run converged in 15 steps ***
-
-
- Electronic density on regular grids: -7.9999701574 0.0000298426
- Core density on regular grids: 7.9999557492 -0.0000442508
- Total charge density on r-space grids: -0.0000144082
- Total charge density g-space grids: -0.0000144082
-
- Overlap energy of the core charge distribution: 0.24644913247492
- Self energy of the core charge distribution: -34.03233561623406
- Core Hamiltonian energy: 9.17630185964373
- Hartree energy: 13.84904770968956
- Exchange-correlation energy: -3.17591161705360
-
- Total energy: -13.93644853147945
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Na 1 0.318591 0.681409
- 2 Cl 2 7.681409 -0.681409
- # Total charge 8.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Na 1 1.000 0.995 0.005
- 2 Cl 2 7.000 6.996 0.004
-
- Total Charge 0.010
- !-----------------------------------------------------------------------------!
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -13.936448531479455
-
-
- -------------------------------------------------------------------------------
- - -
- - DBCSR STATISTICS -
- - -
- -------------------------------------------------------------------------------
- COUNTER CPU ACC ACC%
- number of processed stacks 45 0 0.0
- matmuls inhomo. stacks 0 0 0.0
- matmuls total 45 0 0.0
- flops 13 x 13 x 4 20280 0 0.0
- flops 13 x 17 x 4 26520 0 0.0
- flops 17 x 17 x 4 34680 0 0.0
- flops total 81480 0 0.0
- marketing flops 108000
- -------------------------------------------------------------------------------
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 11396 cutoff [a.u.] 25.00
- count for grid 2: 827 cutoff [a.u.] 8.33
- count for grid 3: 217 cutoff [a.u.] 2.78
- count for grid 4: 48 cutoff [a.u.] 0.93
- total gridlevel count : 12488
-
- -------------------------------------------------------------------------------
- - -
- - MESSAGE PASSING PERFORMANCE -
- - -
- -------------------------------------------------------------------------------
-
- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
- MP_Group 5 0.000
- MP_Bcast 19 0.000 6. 0.35
- MP_Allreduce 212 0.000 9. 11.46
- MP_Sync 4 0.000
- MP_Alltoall 345 0.000 2099. 2743.03
- MP_Wait 360 0.000
- MP_ISend 120 0.001 1000. 124.11
- MP_IRecv 120 0.000 1000. 1406.17
- MP_Memory 360 0.000
- -------------------------------------------------------------------------------
-
-
- -------------------------------------------------------------------------------
- - -
- - R E F E R E N C E S -
- - -
- -------------------------------------------------------------------------------
-
- CP2K version 2.6.2, the CP2K developers group (2015).
- CP2K is freely available from http://www.cp2k.org/ .
-
- Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
- PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
- Sparse matrix multiplication: The distributed block-compressed sparse
- row library.
- http://dx.doi.org/10.1016/j.parco.2014.03.012
-
-
- Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
- WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
- CP2K: atomistic simulations of condensed matter systems.
- http://dx.doi.org/10.1002/wcms.1159
-
-
- Krack, M.
- THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
- Pseudopotentials for H to Kr optimized for gradient-corrected
- exchange-correlation functionals.
- http://dx.doi.org/10.1007/s00214-005-0655-y
-
-
- VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
- Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
- QUICKSTEP: Fast and accurate density functional calculations using a
- mixed Gaussian and plane waves approach.
- http://dx.doi.org/10.1016/j.cpc.2004.12.014
-
-
- Frigo, M; Johnson, SG.
- PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
- The design and implementation of FFTW3.
- http://dx.doi.org/10.1109/JPROC.2004.840301
-
-
- Hartwigsen, C; Goedecker, S; Hutter, J.
- PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
- Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
- http://dx.doi.org/10.1103/PhysRevB.58.3641
-
-
- Lippert, G; Hutter, J; Parrinello, M.
- MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
- A hybrid Gaussian and plane wave density functional scheme.
- http://dx.doi.org/10.1080/002689797170220
-
-
- Goedecker, S; Teter, M; Hutter, J.
- PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
- Separable dual-space Gaussian pseudopotentials.
- http://dx.doi.org/10.1103/PhysRevB.54.1703
-
-
- -------------------------------------------------------------------------------
- - -
- - T I M I N G -
- - -
- -------------------------------------------------------------------------------
- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
- MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.002 0.002 0.439 0.439
- qs_energies_scf 1 2.0 0.000 0.000 0.357 0.357
- scf_env_do_scf 1 3.0 0.000 0.000 0.320 0.320
- scf_env_do_scf_inner_loop 15 4.0 0.001 0.001 0.320 0.320
- qs_ks_update_qs_env 15 5.0 0.000 0.000 0.175 0.175
- rebuild_ks_matrix 15 6.0 0.000 0.000 0.174 0.174
- qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.002 0.174 0.174
- sum_up_and_integrate 15 8.0 0.000 0.000 0.148 0.148
- integrate_v_rspace 15 9.0 0.139 0.139 0.148 0.148
- qs_rho_update_rho 16 5.0 0.000 0.000 0.130 0.130
- calculate_rho_elec 16 6.0 0.115 0.115 0.130 0.130
- quickstep_create_force_env 1 2.0 0.000 0.000 0.079 0.079
- qs_init_subsys 1 3.0 0.001 0.001 0.045 0.045
- create_qs_kind_set 1 3.0 0.000 0.000 0.033 0.033
- read_qs_kind 2 4.0 0.018 0.018 0.033 0.033
- qs_env_setup 1 4.0 0.000 0.000 0.025 0.025
- qs_env_rebuild_pw_env 2 3.5 0.000 0.000 0.025 0.025
- pw_env_rebuild 1 6.0 0.000 0.000 0.025 0.025
- fft_wrap_pw1pw2 156 9.1 0.001 0.001 0.024 0.024
- compute_max_radius 1 7.0 0.020 0.020 0.020 0.020
- fft_wrap_pw1pw2_30 63 9.7 0.002 0.002 0.019 0.019
- scf_post_calculation_gpw 1 3.0 0.000 0.000 0.017 0.017
- write_available_results 1 4.0 0.000 0.000 0.017 0.017
- write_mo_free_results 1 5.0 0.000 0.000 0.017 0.017
- hirschfeld_integration 1 6.0 0.017 0.017 0.017 0.017
- write_dft_control 1 4.0 0.016 0.016 0.016 0.016
- parser_read_line 6798 5.0 0.003 0.003 0.015 0.015
- density_rs2pw 16 7.0 0.000 0.000 0.015 0.015
- qs_vxc_create 15 8.0 0.000 0.000 0.014 0.014
- xc_vxc_pw_create 15 9.0 0.002 0.002 0.014 0.014
- fft3d_s 157 11.1 0.011 0.011 0.014 0.014
- init_scf_run 1 3.0 0.000 0.000 0.013 0.013
- scf_env_initial_rho_setup 1 4.0 0.000 0.000 0.013 0.013
- xc_rho_set_and_dset_create 15 10.0 0.000 0.000 0.012 0.012
- parser_read_line_low 9 6.0 0.012 0.012 0.012 0.012
- xc_functional_eval 15 11.0 0.011 0.011 0.011 0.011
- calculate_dm_sparse 15 5.0 0.000 0.000 0.011 0.011
- cp_dbcsr_plus_fm_fm_t_native 15 6.0 0.000 0.000 0.011 0.011
- -------------------------------------------------------------------------------
-
- **** **** ****** ** PROGRAM ENDED AT 2015-12-28 10:43:31.235
- ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
- ** **** ****** PROGRAM RAN BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 6460
- **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/parser-
- cp2k/cp2kparser/tests/cp2k_2.6.2/cell
- /from_output
diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py
index c0c38506331462e6f9d35c12493321521db4103f..b769c7f28b76deb801e58dfbf21c389949e49d6d 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -58,45 +58,6 @@ class TestXCFunctional(unittest.TestCase):
self.assertEqual(xc, "GGA_C_LYP_GGA_X_B88")
-#===============================================================================
-class TestSimulationCell(unittest.TestCase):
-
- def test_from_output(self):
- cell = get_result("cell/output_file", "simulation_cell")
- n_vectors = cell.shape[0]
- n_dim = cell.shape[1]
- self.assertEqual(n_vectors, 3)
- self.assertEqual(n_dim, 3)
- expected_cell = convert_unit(np.array([[6, 0, 0], [0, 6, 0], [0, 0, 6]]), "angstrom")
- self.assertTrue(np.array_equal(cell, expected_cell))
-
-
-#===============================================================================
-class TestNumberOfAtoms(unittest.TestCase):
-
- def test_output_file(self):
- n_atoms = get_result("particle_number/output_file", "number_of_atoms")
- self.assertEqual(n_atoms, 2)
-
-
-#===============================================================================
-class TestAtomPosition(unittest.TestCase):
-
- def test_output_file(self):
- atom_position = get_result("atom_position/output_file", "atom_position")
- expected_position = convert_unit(np.array([[2.5, 2.5, 2.5]]), "angstrom")
- self.assertTrue(np.array_equal(atom_position, expected_position))
-
-
-#===============================================================================
-class TestAtomLabels(unittest.TestCase):
-
- def test_output_file(self):
- atom_labels = get_result("atom_label/output_file", "atom_label")
- expected_labels = np.array(["Si"])
- self.assertTrue(np.array_equal(atom_labels, expected_labels))
-
-
#===============================================================================
class TestSectionSCFIteration(unittest.TestCase):
@@ -114,12 +75,28 @@ class TestSectionSystemDescription(unittest.TestCase):
results = get_results("section_system_description", "section_system_description")
def test_atom_label(self):
- for item in self.results.itervalues():
- print item
- print item.value
- # atom_labels = self.results["atom_label"].value
- # expected_labels = np.array(8*["Si"])
- # self.assertTrue(np.array_equal(atom_labels, expected_labels))
+ atom_labels = self.results["atom_label"].value
+ expected_labels = np.array(8*["Si"])
+ self.assertTrue(np.array_equal(atom_labels, expected_labels))
+
+ def test_simulation_cell(self):
+ cell = self.results["simulation_cell"].value
+ n_vectors = cell.shape[0]
+ n_dim = cell.shape[1]
+ self.assertEqual(n_vectors, 3)
+ self.assertEqual(n_dim, 3)
+ expected_cell = convert_unit(np.array([[5.431, 0, 0], [0, 5.431, 0], [0, 0, 5.431]]), "angstrom")
+ self.assertTrue(np.array_equal(cell, expected_cell))
+
+ def test_number_of_atoms(self):
+ n_atoms = self.results["number_of_atoms"].value
+ self.assertEqual(n_atoms, 8)
+
+ def test_atom_position(self):
+ atom_position = self.results["atom_position"].value
+ expected_position = convert_unit(np.array([4.073023, 4.073023, 1.357674]), "angstrom")
+ self.assertTrue(np.array_equal(atom_position[-1, :], expected_position))
+
#===============================================================================
if __name__ == '__main__':
@@ -127,12 +104,8 @@ if __name__ == '__main__':
logger.setLevel(logging.ERROR)
suites = []
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSimulationCell))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestNumberOfAtoms))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestAtomPosition))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestAtomLabels))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSectionSCFIteration))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSectionSCFIteration))
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSectionSystemDescription))
alltests = unittest.TestSuite(suites)
unittest.TextTestRunner(verbosity=0).run(alltests)
diff --git a/test/unittests/cp2k_2.6.2/section_scf_iteration/si_bulk8.out b/test/unittests/cp2k_2.6.2/section_scf_iteration/si_bulk8.out
new file mode 100644
index 0000000000000000000000000000000000000000..800e113638e48f69ef0684311a4674fb88344399
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/section_scf_iteration/si_bulk8.out
@@ -0,0 +1,762 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-02-09 13:34:02.198
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 6187
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/section_scf_iteration
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name si_bulk8.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name Si_bulk8
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level MEDIUM
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070384 8070384 8070384 8070384
+ MEMORY| MemFree 5390436 5390436 5390436 5390436
+ MEMORY| Buffers 268264 268264 268264 268264
+ MEMORY| Cached 1674216 1674216 1674216 1674216
+ MEMORY| Slab 138856 138856 138856 138856
+ MEMORY| SReclaimable 107848 107848 107848 107848
+ MEMORY| MemLikelyFree 7440764 7440764 7440764 7440764
+
+
+ *** Fundamental physical constants (SI units) ***
+
+ *** Literature: B. J. Mohr and B. N. Taylor,
+ *** CODATA recommended values of the fundamental physical
+ *** constants: 2006, Web Version 5.1
+ *** http://physics.nist.gov/constants
+
+ Speed of light in vacuum [m/s] 2.99792458000000E+08
+ Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
+ Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
+ Planck constant (h) [J*s] 6.62606896000000E-34
+ Planck constant (h-bar) [J*s] 1.05457162825177E-34
+ Elementary charge [C] 1.60217648700000E-19
+ Electron mass [kg] 9.10938215000000E-31
+ Electron g factor [ ] -2.00231930436220E+00
+ Proton mass [kg] 1.67262163700000E-27
+ Fine-structure constant 7.29735253760000E-03
+ Rydberg constant [1/m] 1.09737315685270E+07
+ Avogadro constant [1/mol] 6.02214179000000E+23
+ Boltzmann constant [J/K] 1.38065040000000E-23
+ Atomic mass unit [kg] 1.66053878200000E-27
+ Bohr radius [m] 5.29177208590000E-11
+
+ *** Conversion factors ***
+
+ [u] -> [a.u.] 1.82288848426455E+03
+ [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
+ [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
+ [a.u.] -> [s] 2.41888432650478E-17
+ [a.u.] -> [fs] 2.41888432650478E-02
+ [a.u.] -> [J] 4.35974393937059E-18
+ [a.u.] -> [N] 8.23872205491840E-08
+ [a.u.] -> [K] 3.15774647902944E+05
+ [a.u.] -> [kJ/mol] 2.62549961709828E+03
+ [a.u.] -> [kcal/mol] 6.27509468713739E+02
+ [a.u.] -> [Pa] 2.94210107994716E+13
+ [a.u.] -> [bar] 2.94210107994716E+08
+ [a.u.] -> [atm] 2.90362800883016E+08
+ [a.u.] -> [eV] 2.72113838565563E+01
+ [a.u.] -> [Hz] 6.57968392072181E+15
+ [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
+ [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
+
+
+ CELL_TOP| Volume [angstrom^3]: 160.165
+ CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_TOP| Angle (b,c), alpha [degree]: 90.000
+ CELL_TOP| Angle (a,c), beta [degree]: 90.000
+ CELL_TOP| Angle (a,b), gamma [degree]: 90.000
+ CELL_TOP| Numerically orthorhombic: YES
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 160.165
+ CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
+ CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
+ CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
+ CELL| Angle (b,c), alpha [degree]: 90.000
+ CELL| Angle (a,c), beta [degree]: 90.000
+ CELL| Angle (a,b), gamma [degree]: 90.000
+ CELL| Numerically orthorhombic: YES
+
+ CELL_REF| Volume [angstrom^3]: 160.165
+ CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_REF| Angle (b,c), alpha [degree]: 90.000
+ CELL_REF| Angle (a,c), beta [degree]: 90.000
+ CELL_REF| Angle (a,b), gamma [degree]: 90.000
+ CELL_REF| Numerically orthorhombic: YES
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
+ DFT| Multiplicity 1
+ DFT| Number of spin states 1
+ DFT| Charge 0
+ DFT| Self-interaction correction (SIC) NO
+ DFT| Cutoffs: density 1.000000E-10
+ DFT| gradient 1.000000E-10
+ DFT| tau 1.000000E-10
+ DFT| cutoff_smoothing_range 0.000000E+00
+ DFT| XC density smoothing NONE
+ DFT| XC derivatives PW
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| PADE:
+ FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
+
+ QS| Method: GPW
+ QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels: 4
+ QS| Density cutoff [a.u.]: 150.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 150.0
+ QS| 2) grid level 50.0
+ QS| 3) grid level 16.7
+ QS| 4) grid level 5.6
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 30.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-12
+ QS| eps_rho_gspace: 1.0E-10
+ QS| eps_rho_rspace: 1.0E-10
+ QS| eps_gvg_rspace: 1.0E-05
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 1.0E-07
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: Si Number of atoms: 8
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 5
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 14
+ Number of spherical basis functions: 13
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 3s 1.203242 0.269412
+ 0.468841 -0.102290
+ 0.167986 -0.147195
+ 0.057562 -0.015996
+
+ 1 2 4s 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.083755
+
+ 1 3 4px 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4py 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4pz 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+
+ 1 4 5px 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5py 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5pz 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+
+ 2 1 3dx2 0.450000 0.406941
+ 2 1 3dxy 0.450000 0.704842
+ 2 1 3dxz 0.450000 0.704842
+ 2 1 3dy2 0.450000 0.406941
+ 2 1 3dyz 0.450000 0.704842
+ 2 1 3dz2 0.450000 0.406941
+
+ Potential information for GTH-PADE-q4
+
+ Description: Goedecker-Teter-Hutter pseudopotential
+ Goedecker et al., PRB 54, 1703 (1996)
+ Hartwigsen et al., PRB 58, 3641 (1998)
+ Krack, TCA 114, 145 (2005)
+
+ Gaussian exponent of the core charge distribution: 2.582645
+ Electronic configuration (s p d ...): 2 2
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.440000 -7.336103
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.422738 5.906928 -1.261894
+ -1.261894 3.258196
+ 1 0.484278 2.727013
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+ Total number of - Atomic kinds: 1
+ - Atoms: 8
+ - Shell sets: 16
+ - Shells: 40
+ - Primitive Cartesian functions: 40
+ - Cartesian basis functions: 112
+ - Spherical basis functions: 104
+
+ Maximum angular momentum of- Orbital basis functions: 2
+ - Local part of the GTH pseudopotential: 0
+ - Non-local part of the GTH pseudopotential: 2
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 Si 14 0.000000 0.000000 0.000000 4.00 28.0855
+ 2 1 Si 14 0.000000 2.715349 2.715349 4.00 28.0855
+ 3 1 Si 14 2.715349 2.715349 0.000000 4.00 28.0855
+ 4 1 Si 14 2.715349 0.000000 2.715349 4.00 28.0855
+ 5 1 Si 14 4.073023 1.357674 4.073023 4.00 28.0855
+ 6 1 Si 14 1.357674 1.357674 1.357674 4.00 28.0855
+ 7 1 Si 14 1.357674 4.073023 4.073023 4.00 28.0855
+ 8 1 Si 14 4.073023 4.073023 1.357674 4.00 28.0855
+
+
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 300
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-07
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: BROYDEN_MIXING
+ charge density mixing in g-space
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 3
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 4
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 1
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 2
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 3
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 4
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 8 -1
+ Sum 8 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 8 -1
+ Sum 8 -1
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Extrapolation method: initial_guess
+
+ Atomic guess: The first density matrix is obtained in terms of atomic orbitals
+ and electronic configurations assigned to each atomic kind
+
+ Guess for atomic kind: Si
+
+ Electronic structure
+ Total number of core electrons 10.00
+ Total number of valence electrons 4.00
+ Total number of electrons 14.00
+ Multiplicity not specified
+ S [ 2.00 2.00] 2.00
+ P [ 6.00] 2.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 0.191310 -3.618313869735
+ 2 0.731569E-01 -3.691159009622
+ 3 0.405574E-02 -3.699900512584
+ 4 0.328704E-02 -3.699908407293
+ 5 0.320845E-02 -3.699909118998
+ 6 0.316809E-02 -3.699909477757
+ 7 0.331859E-05 -3.699923449535
+ 8 0.110258E-06 -3.699923449550
+
+ Energy components [Hartree] Total Energy :: -3.699923449550
+ Band Energy :: -1.012729790251
+ Kinetic Energy :: 1.397012768229
+ Potential Energy :: -5.096936217779
+ Virial (-V/T) :: 3.648453567279
+ Core Energy :: -5.703543362687
+ XC Energy :: -0.980691562795
+ Coulomb Energy :: 2.984311475932
+ Total Pseudopotential Energy :: -7.145739758818
+ Local Pseudopotential Energy :: -7.987908627736
+ Nonlocal Pseudopotential Energy :: 0.842168868918
+ Confinement :: 0.451836279031
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.378230 -10.292155
+
+ 1 1 2.000 -0.128135 -3.486734
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 32 31.129 1.028
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999982 0.0000000018
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000043
+ Total charge density g-space grids: -0.0000000043
+
+ 1 NoMix/Diag. 0.40E+00 0.9 0.75558724 -32.2320848878 -3.22E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999956 0.0000000044
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000017
+ Total charge density g-space grids: -0.0000000017
+
+ 2 Broy./Diag. 0.40E+00 1.4 0.05667976 -31.1418135481 1.09E+00
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999907 0.0000000093
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000033
+ Total charge density g-space grids: 0.0000000033
+
+ 3 Broy./Diag. 0.40E+00 1.3 0.09691469 -31.1974003416 -5.56E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999897 0.0000000103
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000042
+ Total charge density g-space grids: 0.0000000042
+
+ 4 Broy./Diag. 0.40E+00 1.4 0.00245608 -31.3378474040 -1.40E-01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 5 Broy./Diag. 0.40E+00 1.4 0.00235460 -31.3009654398 3.69E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 6 Broy./Diag. 0.40E+00 1.4 0.00007565 -31.2972158934 3.75E-03
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000050
+ Total charge density g-space grids: 0.0000000050
+
+ 7 Broy./Diag. 0.40E+00 1.4 0.00009004 -31.2977293749 -5.13E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 8 Broy./Diag. 0.40E+00 1.4 0.00000186 -31.2978454163 -1.16E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 9 Broy./Diag. 0.40E+00 1.4 0.00000252 -31.2978835492 -3.81E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 10 Broy./Diag. 0.40E+00 1.4 5.6405E-09 -31.2978852054 -1.66E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858429706012
+ Hartree energy: 42.41172824581675
+ Exchange-correlation energy: -9.71425832315954
+
+ Total energy: -31.29788520535767
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Si 0.00000000 0.00000000 0.00000000
+ 2 1 Si 0.00000000 0.00000001 0.00000001
+ 3 1 Si 0.00000001 0.00000001 0.00000000
+ 4 1 Si 0.00000001 0.00000000 0.00000001
+ 5 1 Si -0.00000001 -0.00000001 -0.00000001
+ 6 1 Si -0.00000001 -0.00000001 -0.00000001
+ 7 1 Si -0.00000001 -0.00000001 -0.00000001
+ 8 1 Si -0.00000001 -0.00000001 -0.00000001
+ SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 11 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 396 0 0.0
+ flops 13 x 13 x 16 2141568 0 0.0
+ flops total 2141568 0 0.0
+ marketing flops 3807232
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4516 cutoff [a.u.] 50.00
+ count for grid 3: 7804 cutoff [a.u.] 16.67
+ count for grid 4: 3048 cutoff [a.u.] 5.56
+ total gridlevel count : 15728
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 12 0.000 5. 0.23
+ MP_Allreduce 171 0.000 42. 37.09
+ MP_Sync 4 0.000
+ MP_Alltoall 183 0.000 15743. 11370.76
+ MP_Wait 264 0.000
+ MP_ISend 88 0.001 13472. 1173.83
+ MP_IRecv 88 0.000 13472. 12693.24
+ MP_Memory 264 0.000
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.003 0.003 16.373 16.373
+ qs_forces 1 2.0 0.000 0.000 16.283 16.283
+ qs_energies_scf 1 3.0 0.000 0.000 14.589 14.589
+ scf_env_do_scf 1 4.0 0.000 0.000 13.674 13.674
+ scf_env_do_scf_inner_loop 10 5.0 0.017 0.017 13.674 13.674
+ rebuild_ks_matrix 11 6.7 0.000 0.000 8.997 8.997
+ qs_ks_build_kohn_sham_matrix 11 7.7 0.001 0.001 8.997 8.997
+ sum_up_and_integrate 11 8.7 0.003 0.003 8.715 8.715
+ integrate_v_rspace 11 9.7 8.596 8.596 8.711 8.711
+ qs_ks_update_qs_env 10 6.0 0.000 0.000 7.942 7.942
+ qs_rho_update_rho 11 6.0 0.000 0.000 5.914 5.914
+ calculate_rho_elec 11 7.0 5.677 5.677 5.913 5.913
+ qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 1.056 1.056
+ build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 0.638 0.638
+ init_scf_run 1 4.0 0.000 0.000 0.584 0.584
+ scf_env_initial_rho_setup 1 5.0 0.000 0.000 0.583 0.583
+ fft_wrap_pw1pw2 120 9.8 0.001 0.001 0.519 0.519
+ fft_wrap_pw1pw2_150 54 10.1 0.028 0.028 0.475 0.475
+ fft3d_s 121 11.7 0.335 0.335 0.344 0.344
+ build_core_ppnl_forces 1 4.0 0.341 0.341 0.341 0.341
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-02-09 13:34:18.639
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 6187
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/section_scf_iteration
diff --git a/test/unittests/cp2k_2.6.2/section_system_description/si_bulk8.out b/test/unittests/cp2k_2.6.2/section_system_description/si_bulk8.out
new file mode 100644
index 0000000000000000000000000000000000000000..800e113638e48f69ef0684311a4674fb88344399
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/section_system_description/si_bulk8.out
@@ -0,0 +1,762 @@
+ DBCSR| Multiplication driver SMM
+ DBCSR| Multrec recursion limit 512
+ DBCSR| Multiplication stack size 1000
+ DBCSR| Multiplication size stacks 3
+ DBCSR| Use subcommunicators T
+ DBCSR| Use MPI combined types F
+ DBCSR| Use MPI memory allocation T
+ DBCSR| Use Communication thread T
+ DBCSR| Communication thread load 87
+
+
+ **** **** ****** ** PROGRAM STARTED AT 2016-02-09 13:34:02.198
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 6187
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/section_scf_iteration
+
+ CP2K| version string: CP2K version 2.6.2
+ CP2K| source code revision number: svn:15893
+ CP2K| is freely available from http://www.cp2k.org/
+ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
+ CP2K| Program compiled on lauri-Lenovo-Z50-70
+ CP2K| Program compiled for Linux-x86-64-gfortran_basic
+ CP2K| Input file name si_bulk8.inp
+
+ GLOBAL| Force Environment number 1
+ GLOBAL| Basis set file name ../../BASIS_SET
+ GLOBAL| Geminal file name BASIS_GEMINAL
+ GLOBAL| Potential file name ../../GTH_POTENTIALS
+ GLOBAL| MM Potential file name MM_POTENTIAL
+ GLOBAL| Coordinate file name __STD_INPUT__
+ GLOBAL| Method name CP2K
+ GLOBAL| Project name Si_bulk8
+ GLOBAL| Preferred FFT library FFTW3
+ GLOBAL| Preferred diagonalization lib. SL
+ GLOBAL| Run type ENERGY_FORCE
+ GLOBAL| All-to-all communication in single precision F
+ GLOBAL| FFTs using library dependent lengths F
+ GLOBAL| Global print level MEDIUM
+ GLOBAL| Total number of message passing processes 1
+ GLOBAL| Number of threads for this process 1
+ GLOBAL| This output is from process 0
+
+ MEMORY| system memory details [Kb]
+ MEMORY| rank 0 min max average
+ MEMORY| MemTotal 8070384 8070384 8070384 8070384
+ MEMORY| MemFree 5390436 5390436 5390436 5390436
+ MEMORY| Buffers 268264 268264 268264 268264
+ MEMORY| Cached 1674216 1674216 1674216 1674216
+ MEMORY| Slab 138856 138856 138856 138856
+ MEMORY| SReclaimable 107848 107848 107848 107848
+ MEMORY| MemLikelyFree 7440764 7440764 7440764 7440764
+
+
+ *** Fundamental physical constants (SI units) ***
+
+ *** Literature: B. J. Mohr and B. N. Taylor,
+ *** CODATA recommended values of the fundamental physical
+ *** constants: 2006, Web Version 5.1
+ *** http://physics.nist.gov/constants
+
+ Speed of light in vacuum [m/s] 2.99792458000000E+08
+ Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
+ Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
+ Planck constant (h) [J*s] 6.62606896000000E-34
+ Planck constant (h-bar) [J*s] 1.05457162825177E-34
+ Elementary charge [C] 1.60217648700000E-19
+ Electron mass [kg] 9.10938215000000E-31
+ Electron g factor [ ] -2.00231930436220E+00
+ Proton mass [kg] 1.67262163700000E-27
+ Fine-structure constant 7.29735253760000E-03
+ Rydberg constant [1/m] 1.09737315685270E+07
+ Avogadro constant [1/mol] 6.02214179000000E+23
+ Boltzmann constant [J/K] 1.38065040000000E-23
+ Atomic mass unit [kg] 1.66053878200000E-27
+ Bohr radius [m] 5.29177208590000E-11
+
+ *** Conversion factors ***
+
+ [u] -> [a.u.] 1.82288848426455E+03
+ [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
+ [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
+ [a.u.] -> [s] 2.41888432650478E-17
+ [a.u.] -> [fs] 2.41888432650478E-02
+ [a.u.] -> [J] 4.35974393937059E-18
+ [a.u.] -> [N] 8.23872205491840E-08
+ [a.u.] -> [K] 3.15774647902944E+05
+ [a.u.] -> [kJ/mol] 2.62549961709828E+03
+ [a.u.] -> [kcal/mol] 6.27509468713739E+02
+ [a.u.] -> [Pa] 2.94210107994716E+13
+ [a.u.] -> [bar] 2.94210107994716E+08
+ [a.u.] -> [atm] 2.90362800883016E+08
+ [a.u.] -> [eV] 2.72113838565563E+01
+ [a.u.] -> [Hz] 6.57968392072181E+15
+ [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
+ [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
+
+
+ CELL_TOP| Volume [angstrom^3]: 160.165
+ CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_TOP| Angle (b,c), alpha [degree]: 90.000
+ CELL_TOP| Angle (a,c), beta [degree]: 90.000
+ CELL_TOP| Angle (a,b), gamma [degree]: 90.000
+ CELL_TOP| Numerically orthorhombic: YES
+
+ GENERATE| Preliminary Number of Bonds generated: 0
+ GENERATE| Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]: 160.165
+ CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
+ CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
+ CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
+ CELL| Angle (b,c), alpha [degree]: 90.000
+ CELL| Angle (a,c), beta [degree]: 90.000
+ CELL| Angle (a,b), gamma [degree]: 90.000
+ CELL| Numerically orthorhombic: YES
+
+ CELL_REF| Volume [angstrom^3]: 160.165
+ CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
+ CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
+ CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
+ CELL_REF| Angle (b,c), alpha [degree]: 90.000
+ CELL_REF| Angle (a,c), beta [degree]: 90.000
+ CELL_REF| Angle (a,b), gamma [degree]: 90.000
+ CELL_REF| Numerically orthorhombic: YES
+
+ *******************************************************************************
+ *******************************************************************************
+ ** **
+ ** ##### ## ## **
+ ** ## ## ## ## ## **
+ ** ## ## ## ###### **
+ ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
+ ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
+ ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
+ ** ## ### ## ## ## ## ## ## ## ## ## ## **
+ ** ####### ##### ## ##### ## ## #### ## ##### ## **
+ ** ## ## **
+ ** **
+ ** ... make the atoms dance **
+ ** **
+ ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
+ ** **
+ *******************************************************************************
+
+ DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
+ DFT| Multiplicity 1
+ DFT| Number of spin states 1
+ DFT| Charge 0
+ DFT| Self-interaction correction (SIC) NO
+ DFT| Cutoffs: density 1.000000E-10
+ DFT| gradient 1.000000E-10
+ DFT| tau 1.000000E-10
+ DFT| cutoff_smoothing_range 0.000000E+00
+ DFT| XC density smoothing NONE
+ DFT| XC derivatives PW
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| PADE:
+ FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
+
+ QS| Method: GPW
+ QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels: 4
+ QS| Density cutoff [a.u.]: 150.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 150.0
+ QS| 2) grid level 50.0
+ QS| 3) grid level 16.7
+ QS| 4) grid level 5.6
+ QS| Grid level progression factor: 3.0
+ QS| Relative density cutoff [a.u.]: 30.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
+ QS| eps_filter_matrix: 0.0E+00
+ QS| eps_core_charge: 1.0E-12
+ QS| eps_rho_gspace: 1.0E-10
+ QS| eps_rho_rspace: 1.0E-10
+ QS| eps_gvg_rspace: 1.0E-05
+ QS| eps_ppl: 1.0E-02
+ QS| eps_ppnl: 1.0E-07
+
+
+ ATOMIC KIND INFORMATION
+
+ 1. Atomic kind: Si Number of atoms: 8
+
+ Orbital Basis Set DZVP-GTH-PADE
+
+ Number of orbital shell sets: 2
+ Number of orbital shells: 5
+ Number of primitive Cartesian functions: 5
+ Number of Cartesian basis functions: 14
+ Number of spherical basis functions: 13
+ Norm type: 2
+
+ Normalised Cartesian orbitals:
+
+ Set Shell Orbital Exponent Coefficient
+
+ 1 1 3s 1.203242 0.269412
+ 0.468841 -0.102290
+ 0.167986 -0.147195
+ 0.057562 -0.015996
+
+ 1 2 4s 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.083755
+
+ 1 3 4px 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4py 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+ 1 3 4pz 1.203242 0.085242
+ 0.468841 -0.143473
+ 0.167986 -0.083408
+ 0.057562 -0.014565
+
+ 1 4 5px 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5py 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+ 1 4 5pz 1.203242 0.000000
+ 0.468841 0.000000
+ 0.167986 0.000000
+ 0.057562 0.040189
+
+ 2 1 3dx2 0.450000 0.406941
+ 2 1 3dxy 0.450000 0.704842
+ 2 1 3dxz 0.450000 0.704842
+ 2 1 3dy2 0.450000 0.406941
+ 2 1 3dyz 0.450000 0.704842
+ 2 1 3dz2 0.450000 0.406941
+
+ Potential information for GTH-PADE-q4
+
+ Description: Goedecker-Teter-Hutter pseudopotential
+ Goedecker et al., PRB 54, 1703 (1996)
+ Hartwigsen et al., PRB 58, 3641 (1998)
+ Krack, TCA 114, 145 (2005)
+
+ Gaussian exponent of the core charge distribution: 2.582645
+ Electronic configuration (s p d ...): 2 2
+
+ Parameters of the local part of the GTH pseudopotential:
+
+ rloc C1 C2 C3 C4
+ 0.440000 -7.336103
+
+ Parameters of the non-local part of the GTH pseudopotential:
+
+ l r(l) h(i,j,l)
+
+ 0 0.422738 5.906928 -1.261894
+ -1.261894 3.258196
+ 1 0.484278 2.727013
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+ Total number of - Atomic kinds: 1
+ - Atoms: 8
+ - Shell sets: 16
+ - Shells: 40
+ - Primitive Cartesian functions: 40
+ - Cartesian basis functions: 112
+ - Spherical basis functions: 104
+
+ Maximum angular momentum of- Orbital basis functions: 2
+ - Local part of the GTH pseudopotential: 0
+ - Non-local part of the GTH pseudopotential: 2
+
+
+ MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
+
+ Atom Kind Element X Y Z Z(eff) Mass
+
+ 1 1 Si 14 0.000000 0.000000 0.000000 4.00 28.0855
+ 2 1 Si 14 0.000000 2.715349 2.715349 4.00 28.0855
+ 3 1 Si 14 2.715349 2.715349 0.000000 4.00 28.0855
+ 4 1 Si 14 2.715349 0.000000 2.715349 4.00 28.0855
+ 5 1 Si 14 4.073023 1.357674 4.073023 4.00 28.0855
+ 6 1 Si 14 1.357674 1.357674 1.357674 4.00 28.0855
+ 7 1 Si 14 1.357674 4.073023 4.073023 4.00 28.0855
+ 8 1 Si 14 4.073023 4.073023 1.357674 4.00 28.0855
+
+
+
+
+ SCF PARAMETERS Density guess: ATOMIC
+ --------------------------------------------------------
+ max_scf: 300
+ max_scf_history: 0
+ max_diis: 4
+ --------------------------------------------------------
+ eps_scf: 1.00E-07
+ eps_scf_history: 0.00E+00
+ eps_diis: 1.00E-01
+ eps_eigval: 1.00E-05
+ --------------------------------------------------------
+ level_shift [a.u.]: 0.00
+ --------------------------------------------------------
+ Mixing method: BROYDEN_MIXING
+ charge density mixing in g-space
+ --------------------------------------------------------
+ No outer SCF
+
+ PW_GRID| Information for grid number 1
+ PW_GRID| Cutoff [a.u.] 150.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -30 29 Points: 60
+ PW_GRID| Bounds 2 -30 29 Points: 60
+ PW_GRID| Bounds 3 -30 29 Points: 60
+ PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Cutoff [a.u.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -18 17 Points: 36
+ PW_GRID| Bounds 2 -18 17 Points: 36
+ PW_GRID| Bounds 3 -18 17 Points: 36
+ PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 3
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -10 9 Points: 20
+ PW_GRID| Bounds 2 -10 9 Points: 20
+ PW_GRID| Bounds 3 -10 9 Points: 20
+ PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 4
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -6 5 Points: 12
+ PW_GRID| Bounds 2 -6 5 Points: 12
+ PW_GRID| Bounds 3 -6 5 Points: 12
+ PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
+ PW_GRID| Grid span FULLSPACE
+
+ POISSON| Solver PERIODIC
+ POISSON| Periodicity XYZ
+
+ RS_GRID| Information for grid number 1
+ RS_GRID| Bounds 1 -30 29 Points: 60
+ RS_GRID| Bounds 2 -30 29 Points: 60
+ RS_GRID| Bounds 3 -30 29 Points: 60
+
+ RS_GRID| Information for grid number 2
+ RS_GRID| Bounds 1 -18 17 Points: 36
+ RS_GRID| Bounds 2 -18 17 Points: 36
+ RS_GRID| Bounds 3 -18 17 Points: 36
+
+ RS_GRID| Information for grid number 3
+ RS_GRID| Bounds 1 -10 9 Points: 20
+ RS_GRID| Bounds 2 -10 9 Points: 20
+ RS_GRID| Bounds 3 -10 9 Points: 20
+
+ RS_GRID| Information for grid number 4
+ RS_GRID| Bounds 1 -6 5 Points: 12
+ RS_GRID| Bounds 2 -6 5 Points: 12
+ RS_GRID| Bounds 3 -6 5 Points: 12
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+ Process row Number of particles Number of matrix rows
+ 0 8 -1
+ Sum 8 -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+ Process col Number of particles Number of matrix columns
+ 0 8 -1
+ Sum 8 -1
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+ Total number of particle pairs: 2952
+ Total number of matrix elements: 498888
+ Average number of particle pairs: 2952
+ Maximum number of particle pairs: 2952
+ Average number of matrix element: 498888
+ Maximum number of matrix elements: 498888
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+ Number of non-zero blocks: 36
+ Percentage non-zero blocks: 100.00
+ Average number of blocks per CPU: 36
+ Maximum number of blocks per CPU: 36
+ Average number of matrix elements per CPU: 6094
+ Maximum number of matrix elements per CPU: 6094
+
+ Number of electrons: 32
+ Number of occupied orbitals: 16
+ Number of molecular orbitals: 16
+
+ Number of orbital functions: 104
+ Number of independent orbital functions: 104
+
+ Extrapolation method: initial_guess
+
+ Atomic guess: The first density matrix is obtained in terms of atomic orbitals
+ and electronic configurations assigned to each atomic kind
+
+ Guess for atomic kind: Si
+
+ Electronic structure
+ Total number of core electrons 10.00
+ Total number of valence electrons 4.00
+ Total number of electrons 14.00
+ Multiplicity not specified
+ S [ 2.00 2.00] 2.00
+ P [ 6.00] 2.00
+
+
+ *******************************************************************************
+ Iteration Convergence Energy [au]
+ *******************************************************************************
+ 1 0.191310 -3.618313869735
+ 2 0.731569E-01 -3.691159009622
+ 3 0.405574E-02 -3.699900512584
+ 4 0.328704E-02 -3.699908407293
+ 5 0.320845E-02 -3.699909118998
+ 6 0.316809E-02 -3.699909477757
+ 7 0.331859E-05 -3.699923449535
+ 8 0.110258E-06 -3.699923449550
+
+ Energy components [Hartree] Total Energy :: -3.699923449550
+ Band Energy :: -1.012729790251
+ Kinetic Energy :: 1.397012768229
+ Potential Energy :: -5.096936217779
+ Virial (-V/T) :: 3.648453567279
+ Core Energy :: -5.703543362687
+ XC Energy :: -0.980691562795
+ Coulomb Energy :: 2.984311475932
+ Total Pseudopotential Energy :: -7.145739758818
+ Local Pseudopotential Energy :: -7.987908627736
+ Nonlocal Pseudopotential Energy :: 0.842168868918
+ Confinement :: 0.451836279031
+
+ Orbital energies State L Occupation Energy[a.u.] Energy[eV]
+
+ 1 0 2.000 -0.378230 -10.292155
+
+ 1 1 2.000 -0.128135 -3.486734
+
+ Re-scaling the density matrix to get the right number of electrons
+ # Electrons Trace(P) Scaling factor
+ 32 31.129 1.028
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+ Step Update method Time Convergence Total energy Change
+ ------------------------------------------------------------------------------
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999982 0.0000000018
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000043
+ Total charge density g-space grids: -0.0000000043
+
+ 1 NoMix/Diag. 0.40E+00 0.9 0.75558724 -32.2320848878 -3.22E+01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999956 0.0000000044
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: -0.0000000017
+ Total charge density g-space grids: -0.0000000017
+
+ 2 Broy./Diag. 0.40E+00 1.4 0.05667976 -31.1418135481 1.09E+00
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999907 0.0000000093
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000033
+ Total charge density g-space grids: 0.0000000033
+
+ 3 Broy./Diag. 0.40E+00 1.3 0.09691469 -31.1974003416 -5.56E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999897 0.0000000103
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000042
+ Total charge density g-space grids: 0.0000000042
+
+ 4 Broy./Diag. 0.40E+00 1.4 0.00245608 -31.3378474040 -1.40E-01
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 5 Broy./Diag. 0.40E+00 1.4 0.00235460 -31.3009654398 3.69E-02
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999888 0.0000000112
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 6 Broy./Diag. 0.40E+00 1.4 0.00007565 -31.2972158934 3.75E-03
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000050
+ Total charge density g-space grids: 0.0000000050
+
+ 7 Broy./Diag. 0.40E+00 1.4 0.00009004 -31.2977293749 -5.13E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 8 Broy./Diag. 0.40E+00 1.4 0.00000186 -31.2978454163 -1.16E-04
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 9 Broy./Diag. 0.40E+00 1.4 0.00000252 -31.2978835492 -3.81E-05
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ 10 Broy./Diag. 0.40E+00 1.4 5.6405E-09 -31.2978852054 -1.66E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+ Overlap energy of the core charge distribution: 0.00000000005320
+ Self energy of the core charge distribution: -82.06393942512820
+ Core Hamiltonian energy: 18.06858429706012
+ Hartree energy: 42.41172824581675
+ Exchange-correlation energy: -9.71425832315954
+
+ Total energy: -31.29788520535767
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 Si 1 4.000000 -0.000000
+ 2 Si 1 4.000000 0.000000
+ 3 Si 1 4.000000 0.000000
+ 4 Si 1 4.000000 0.000000
+ 5 Si 1 4.000000 0.000000
+ 6 Si 1 4.000000 -0.000000
+ 7 Si 1 4.000000 0.000000
+ 8 Si 1 4.000000 0.000000
+ # Total charge 32.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 Si 1 4.000 4.000 -0.000
+ 2 Si 1 4.000 4.000 -0.000
+ 3 Si 1 4.000 4.000 -0.000
+ 4 Si 1 4.000 4.000 -0.000
+ 5 Si 1 4.000 4.000 -0.000
+ 6 Si 1 4.000 4.000 0.000
+ 7 Si 1 4.000 4.000 -0.000
+ 8 Si 1 4.000 4.000 -0.000
+
+ Total Charge -0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 32.0000000000
+ Electronic density on regular grids: -31.9999999889 0.0000000111
+ Core density on regular grids: 31.9999999939 -0.0000000061
+ Total charge density on r-space grids: 0.0000000051
+ Total charge density g-space grids: 0.0000000051
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
+
+
+ ATOMIC FORCES in [a.u.]
+
+ # Atom Kind Element X Y Z
+ 1 1 Si 0.00000000 0.00000000 0.00000000
+ 2 1 Si 0.00000000 0.00000001 0.00000001
+ 3 1 Si 0.00000001 0.00000001 0.00000000
+ 4 1 Si 0.00000001 0.00000000 0.00000001
+ 5 1 Si -0.00000001 -0.00000001 -0.00000001
+ 6 1 Si -0.00000001 -0.00000001 -0.00000001
+ 7 1 Si -0.00000001 -0.00000001 -0.00000001
+ 8 1 Si -0.00000001 -0.00000001 -0.00000001
+ SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 11 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 396 0 0.0
+ flops 13 x 13 x 16 2141568 0 0.0
+ flops total 2141568 0 0.0
+ marketing flops 3807232
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 360 cutoff [a.u.] 150.00
+ count for grid 2: 4516 cutoff [a.u.] 50.00
+ count for grid 3: 7804 cutoff [a.u.] 16.67
+ count for grid 4: 3048 cutoff [a.u.] 5.56
+ total gridlevel count : 15728
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 12 0.000 5. 0.23
+ MP_Allreduce 171 0.000 42. 37.09
+ MP_Sync 4 0.000
+ MP_Alltoall 183 0.000 15743. 11370.76
+ MP_Wait 264 0.000
+ MP_ISend 88 0.001 13472. 1173.83
+ MP_IRecv 88 0.000 13472. 12693.24
+ MP_Memory 264 0.000
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - R E F E R E N C E S -
+ - -
+ -------------------------------------------------------------------------------
+
+ CP2K version 2.6.2, the CP2K developers group (2015).
+ CP2K is freely available from http://www.cp2k.org/ .
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Frigo, M; Johnson, SG.
+ PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
+ The design and implementation of FFTW3.
+ http://dx.doi.org/10.1109/JPROC.2004.840301
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.003 0.003 16.373 16.373
+ qs_forces 1 2.0 0.000 0.000 16.283 16.283
+ qs_energies_scf 1 3.0 0.000 0.000 14.589 14.589
+ scf_env_do_scf 1 4.0 0.000 0.000 13.674 13.674
+ scf_env_do_scf_inner_loop 10 5.0 0.017 0.017 13.674 13.674
+ rebuild_ks_matrix 11 6.7 0.000 0.000 8.997 8.997
+ qs_ks_build_kohn_sham_matrix 11 7.7 0.001 0.001 8.997 8.997
+ sum_up_and_integrate 11 8.7 0.003 0.003 8.715 8.715
+ integrate_v_rspace 11 9.7 8.596 8.596 8.711 8.711
+ qs_ks_update_qs_env 10 6.0 0.000 0.000 7.942 7.942
+ qs_rho_update_rho 11 6.0 0.000 0.000 5.914 5.914
+ calculate_rho_elec 11 7.0 5.677 5.677 5.913 5.913
+ qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 1.056 1.056
+ build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 0.638 0.638
+ init_scf_run 1 4.0 0.000 0.000 0.584 0.584
+ scf_env_initial_rho_setup 1 5.0 0.000 0.000 0.583 0.583
+ fft_wrap_pw1pw2 120 9.8 0.001 0.001 0.519 0.519
+ fft_wrap_pw1pw2_150 54 10.1 0.028 0.028 0.475 0.475
+ fft3d_s 121 11.7 0.335 0.335 0.344 0.344
+ build_core_ppnl_forces 1 4.0 0.341 0.341 0.341 0.341
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-02-09 13:34:18.639
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 6187
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/section_scf_iteration