Commit 703f63e5 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Added unit tests, updated readmes, updated gitignore.

parent 6e59c52e
cp2kparser.egg-info
*.pyc
nomadtoolkit/nomadtoolkit/metaviewer/frontend/static/frontend/node_modules
nomadtoolkit/nomadtoolkit/metaviewer/frontend/static/frontend/bower_components
*.inp
*.wfn
test/examples/BASIS_SET
test/examples/GTH_POTENTIALS
parser/parser-cp2k/cp2kparser.egg-info
&GLOBAL
PROJECT Si_bulk8
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&KIND Si
ELEMENT Si
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q4
&END KIND
&CELL
A 5.430697500 0.000000000 0.000000000
B 0.000000000 5.430697500 0.000000000
C 0.000000000 0.000000000 5.430697500
&END CELL
&COORD
Si 0.000000000 0.000000000 0.000000000
Si 0.000000000 2.715348700 2.715348700
Si 2.715348700 2.715348700 0.000000000
Si 2.715348700 0.000000000 2.715348700
Si 4.073023100 1.357674400 4.073023100
Si 1.357674400 1.357674400 1.357674400
Si 1.357674400 4.073023100 4.073023100
Si 4.073023100 4.073023100 1.357674400
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&QS
EPS_DEFAULT 1.0E-10
&END QS
&MGRID
NGRIDS 4
CUTOFF 300
REL_CUTOFF 60
&END MGRID
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
MAX_SCF 300
&DIAGONALIZATION ON
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 0.4
NBROYDEN 8
&END MIXING
&END SCF
&END DFT
&PRINT
&FORCES ON
&END FORCES
&END PRINT
&END FORCE_EVAL
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 2016-02-04 10:13:38.137
***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
** **** ****** PROGRAM STARTED BY lauri
***** ** ** ** ** PROGRAM PROCESS ID 30677
**** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
ab-base/parsers/cp2k/test/examples
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_bulk_energy_force.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 1463328 1463328 1463328 1463328
MEMORY| Buffers 870024 870024 870024 870024
MEMORY| Cached 3864964 3864964 3864964 3864964
MEMORY| Slab 674124 674124 674124 674124
MEMORY| SReclaimable 635132 635132 635132 635132
MEMORY| MemLikelyFree 6833448 6833448 6833448 6833448
*** 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 0.8 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