diff --git a/test/examples/README.md b/test/examples/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..e2943b2ffb36b1c5246dcacf25378b843b788490
--- /dev/null
+++ b/test/examples/README.md
@@ -0,0 +1,8 @@
+# List of Example Files
+This directory contains examples calculations of CP2K.
+The content of the folders and files is detailed below.
+
+## Folders
+### Si_bulk8
+Energy and force calculation of bulk Si with 8 atom unit cell. LDA functional
+and Broyden mixing.
diff --git a/test/examples/Si_bulk8/Si_bulk8.out b/test/examples/Si_bulk8/Si_bulk8.out
new file mode 100644
index 0000000000000000000000000000000000000000..290ac87bb0cedbe7b179d2e3450ea95c0c916cd2
--- /dev/null
+++ b/test/examples/Si_bulk8/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 2016-02-08 22:11:01.366
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 8212
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/examples/Si
+ _bulk8
+
+ 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 3151936 3151936 3151936 3151936
+ MEMORY| Buffers 842412 842412 842412 842412
+ MEMORY| Cached 2479816 2479816 2479816 2479816
+ MEMORY| Slab 563496 563496 563496 563496
+ MEMORY| SReclaimable 526832 526832 526832 526832
+ MEMORY| MemLikelyFree 7000996 7000996 7000996 7000996
+
+
+ *** 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 1.4 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. 0.26
+ MP_Allreduce 171 0.000 42. 37.91
+ MP_Sync 4 0.000
+ MP_Alltoall 183 0.000 15743. 12182.16
+ MP_Wait 264 0.000
+ MP_ISend 88 0.001 13472. 1766.21
+ MP_IRecv 88 0.000 13472. 13228.03
+ 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 16.412 16.412
+ qs_forces 1 2.0 0.000 0.000 16.324 16.324
+ qs_energies_scf 1 3.0 0.000 0.000 14.597 14.597
+ scf_env_do_scf 1 4.0 0.000 0.000 13.690 13.690
+ scf_env_do_scf_inner_loop 10 5.0 0.018 0.018 13.690 13.690
+ rebuild_ks_matrix 11 6.7 0.000 0.000 9.029 9.029
+ qs_ks_build_kohn_sham_matrix 11 7.7 0.001 0.001 9.029 9.029
+ sum_up_and_integrate 11 8.7 0.004 0.004 8.744 8.744
+ integrate_v_rspace 11 9.7 8.624 8.624 8.740 8.740
+ qs_ks_update_qs_env 10 6.0 0.000 0.000 7.953 7.953
+ qs_rho_update_rho 11 6.0 0.000 0.000 5.919 5.919
+ calculate_rho_elec 11 7.0 5.680 5.680 5.919 5.919
+ qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 1.077 1.077
+ build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 0.650 0.650
+ init_scf_run 1 4.0 0.000 0.000 0.580 0.580
+ scf_env_initial_rho_setup 1 5.0 0.000 0.000 0.580 0.580
+ fft_wrap_pw1pw2 120 9.8 0.001 0.001 0.523 0.523
+ fft_wrap_pw1pw2_150 54 10.1 0.028 0.028 0.479 0.479
+ build_core_ppnl_forces 1 4.0 0.350 0.350 0.350 0.350
+ fft3d_s 121 11.7 0.336 0.336 0.345 0.345
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-02-08 22:11:17.875
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 8212
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/examples/Si
+ _bulk8
diff --git a/test/unittests/README.md b/test/unittests/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..550be2b7a0711f971e5cc927234a6c4b44181aff
--- /dev/null
+++ b/test/unittests/README.md
@@ -0,0 +1,6 @@
+# Unit tests
+This directory contains unit tests to evaluate the correctness of the parser in
+a systematic way. Ideally each parsed metainfo should have at least one unit
+test, and if the resulting values are predetermined, the available values
+should all be tested individually. Also certain scenarios that should produce a
+parsing error should be tested.
diff --git a/test/unittests/cp2k_2.6.2/XC_functional/becke88/becke88.out b/test/unittests/cp2k_2.6.2/XC_functional/becke88/becke88.out
new file mode 100644
index 0000000000000000000000000000000000000000..934a4c2f7156bf8c860e278758131f9d0e3af6d1
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/XC_functional/becke88/becke88.out
@@ -0,0 +1,1434 @@
+ 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 2015-12-23 12:37:26.337
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 4977
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/parser-
+ cp2k/cp2kparser/tests/cp2k_2.6.2/func
+ tionals/becke88
+
+ 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 becke88.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 3546616 3546616 3546616 3546616
+ MEMORY| Buffers 247272 247272 247272 247272
+ MEMORY| Cached 2654172 2654172 2654172 2654172
+ MEMORY| Slab 211780 211780 211780 211780
+ MEMORY| SReclaimable 175080 175080 175080 175080
+ MEMORY| MemLikelyFree 6623140 6623140 6623140 6623140
+
+
+ *** 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| BECKE88:
+ FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version}
+
+ 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 0.000000 0.000000 0.000000 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: -3.9998453719 0.0001546281
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036805695
+ Total charge density g-space grids: -0.0036805695
+
+ 1 P_Mix/Diag. 0.40E+00 0.0 0.58834082 -3.6916243010 -3.69E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998057271 0.0001942729
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036409247
+ Total charge density g-space grids: -0.0036409247
+
+ 2 P_Mix/Diag. 0.40E+00 0.0 1.03136858 -3.6876787572 3.95E-03
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998152806 0.0001847194
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036504782
+ Total charge density g-space grids: -0.0036504782
+
+ 3 P_Mix/Diag. 0.40E+00 0.0 1.05100784 -3.6865162206 1.16E-03
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998211915 0.0001788085
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036563891
+ Total charge density g-space grids: -0.0036563891
+
+ 4 P_Mix/Diag. 0.40E+00 0.0 0.93987743 -3.6861588603 3.57E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9997995686 0.0002004314
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036347662
+ Total charge density g-space grids: -0.0036347662
+
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.00715451 -3.6853760165 7.83E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998117103 0.0001882897
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036469080
+ Total charge density g-space grids: -0.0036469080
+
+ 6 P_Mix/Diag. 0.40E+00 0.0 0.96664076 -3.6850397852 3.36E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998166311 0.0001833689
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036518287
+ Total charge density g-space grids: -0.0036518287
+
+ 7 P_Mix/Diag. 0.40E+00 0.0 1.00486142 -3.6848332031 2.07E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998017011 0.0001982989
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036368987
+ Total charge density g-space grids: -0.0036368987
+
+ 8 P_Mix/Diag. 0.40E+00 0.0 0.81603691 -3.6847328319 1.00E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998074250 0.0001925750
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036426227
+ Total charge density g-space grids: -0.0036426227
+
+ 9 P_Mix/Diag. 0.40E+00 0.0 1.00248934 -3.6847258825 6.95E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998136161 0.0001863839
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036488137
+ Total charge density g-space grids: -0.0036488137
+
+ 10 P_Mix/Diag. 0.40E+00 0.0 1.06622177 -3.6845850442 1.41E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998064017 0.0001935983
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036415993
+ Total charge density g-space grids: -0.0036415993
+
+ 11 P_Mix/Diag. 0.40E+00 0.0 0.96757587 -3.6844817657 1.03E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998040238 0.0001959762
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036392215
+ Total charge density g-space grids: -0.0036392215
+
+ 12 P_Mix/Diag. 0.40E+00 0.0 0.98133571 -3.6846258848 -1.44E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998109096 0.0001890904
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036461072
+ Total charge density g-space grids: -0.0036461072
+
+ 13 P_Mix/Diag. 0.40E+00 0.0 1.20075357 -3.6844966608 1.29E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998089433 0.0001910567
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036441409
+ Total charge density g-space grids: -0.0036441409
+
+ 14 P_Mix/Diag. 0.40E+00 0.0 1.08759312 -3.6843758464 1.21E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998048164 0.0001951836
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036400140
+ Total charge density g-space grids: -0.0036400140
+
+ 15 P_Mix/Diag. 0.40E+00 0.0 1.21688007 -3.6844493741 -7.35E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998088816 0.0001911184
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036440793
+ Total charge density g-space grids: -0.0036440793
+
+ 16 P_Mix/Diag. 0.40E+00 0.0 1.45889012 -3.6842909933 1.58E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998087142 0.0001912858
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036439118
+ Total charge density g-space grids: -0.0036439118
+
+ 17 P_Mix/Diag. 0.40E+00 0.0 1.47944942 -3.6842560988 3.49E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998072269 0.0001927731
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036424245
+ Total charge density g-space grids: -0.0036424245
+
+ 18 P_Mix/Diag. 0.40E+00 0.0 1.50458255 -3.6842646411 -8.54E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998080422 0.0001919578
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036432398
+ Total charge density g-space grids: -0.0036432398
+
+ 19 P_Mix/Diag. 0.40E+00 0.0 1.51880247 -3.6842483460 1.63E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998080413 0.0001919587
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036432389
+ Total charge density g-space grids: -0.0036432389
+
+ 20 P_Mix/Diag. 0.40E+00 0.0 1.52044775 -3.6842473408 1.01E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998078150 0.0001921850
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036430126
+ Total charge density g-space grids: -0.0036430126
+
+ 21 P_Mix/Diag. 0.40E+00 0.0 1.52052905 -3.6842506244 -3.28E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079257 0.0001920743
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431233
+ Total charge density g-space grids: -0.0036431233
+
+ 22 P_Mix/Diag. 0.40E+00 0.0 1.52113420 -3.6842483764 2.25E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079296 0.0001920704
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431272
+ Total charge density g-space grids: -0.0036431272
+
+ 23 P_Mix/Diag. 0.40E+00 0.0 1.52131369 -3.6842483435 3.29E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079007 0.0001920993
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036430983
+ Total charge density g-space grids: -0.0036430983
+
+ 24 P_Mix/Diag. 0.40E+00 0.0 1.52119562 -3.6842489887 -6.45E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079169 0.0001920831
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431146
+ Total charge density g-space grids: -0.0036431146
+
+ 25 P_Mix/Diag. 0.40E+00 0.0 1.52127113 -3.6842485693 4.19E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079184 0.0001920816
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431160
+ Total charge density g-space grids: -0.0036431160
+
+ 26 P_Mix/Diag. 0.40E+00 0.0 1.52130006 -3.6842485721 -2.86E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079147 0.0001920853
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431123
+ Total charge density g-space grids: -0.0036431123
+
+ 27 P_Mix/Diag. 0.40E+00 0.0 1.52127198 -3.6842486891 -1.17E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079173 0.0001920827
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431150
+ Total charge density g-space grids: -0.0036431150
+
+ 28 P_Mix/Diag. 0.40E+00 0.0 1.52128683 -3.6842486095 7.96E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079178 0.0001920822
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431154
+ Total charge density g-space grids: -0.0036431154
+
+ 29 P_Mix/Diag. 0.40E+00 0.0 1.52129185 -3.6842486118 -2.30E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079173 0.0001920827
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431149
+ Total charge density g-space grids: -0.0036431149
+
+ 30 P_Mix/Diag. 0.40E+00 0.0 1.52128603 -3.6842486320 -2.02E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079178 0.0001920822
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431154
+ Total charge density g-space grids: -0.0036431154
+
+ 31 P_Mix/Diag. 0.40E+00 0.0 1.52128920 -3.6842486172 1.48E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079179 0.0001920821
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431156
+ Total charge density g-space grids: -0.0036431156
+
+ 32 P_Mix/Diag. 0.40E+00 0.0 1.52129005 -3.6842486181 -8.62E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079179 0.0001920821
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431155
+ Total charge density g-space grids: -0.0036431155
+
+ 33 P_Mix/Diag. 0.40E+00 0.0 1.52128889 -3.6842486213 -3.26E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079180 0.0001920820
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431156
+ Total charge density g-space grids: -0.0036431156
+
+ 34 P_Mix/Diag. 0.40E+00 0.0 1.52128958 -3.6842486187 2.67E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079180 0.0001920820
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 35 P_Mix/Diag. 0.40E+00 0.0 1.52128971 -3.6842486189 -2.67E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079180 0.0001920820
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 36 P_Mix/Diag. 0.40E+00 0.0 1.52128949 -3.6842486194 -4.60E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 37 P_Mix/Diag. 0.40E+00 0.0 1.52128964 -3.6842486189 4.58E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 38 P_Mix/Diag. 0.40E+00 0.0 1.52128966 -3.6842486190 -7.52E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 39 P_Mix/Diag. 0.40E+00 0.0 1.52128962 -3.6842486191 -4.50E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 40 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 7.25E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 41 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -2.01E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 42 P_Mix/Diag. 0.40E+00 0.0 1.52128964 -3.6842486190 2.37E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 43 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 9.68E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 44 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -5.15E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 45 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 3.22E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 46 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 7.24E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 47 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -1.28E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 48 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 1.31E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 49 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -1.65E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 50 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -3.11E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 51 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 4.24E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 52 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -1.15E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 53 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -7.33E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 54 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 1.23E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 55 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -4.40E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 56 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -1.55E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 57 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 3.24E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 58 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -1.33E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 59 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -4.44E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 60 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 9.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 61 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -4.00E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 62 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 63 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 1.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 64 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -1.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 65 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 66 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 1.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 67 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 68 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 69 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 70 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 71 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 72 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 73 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 74 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 75 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 76 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 77 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 78 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -1.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 79 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 1.78E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 80 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 81 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 82 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 83 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 84 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 85 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 86 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 87 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 88 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 89 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 90 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 91 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 92 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 93 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 94 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 1.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 95 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 -1.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 96 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 97 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 98 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 99 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ 100 P_Mix/Diag. 0.40E+00 0.0 1.52128965 -3.6842486190 0.00E+00
+
+ *** SCF run NOT converged ***
+
+
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+ Overlap energy of the core charge distribution: 0.00000000000000
+ Self energy of the core charge distribution: -10.25799242814102
+ Core Hamiltonian energy: 1.95097899111943
+ Hartree energy: 5.52868797609633
+ Exchange-correlation energy: -0.90592315808038
+
+ Total energy: -3.68424861900565
+
+
+ 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 3.450 0.550
+
+ Total Charge 0.550
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998079181 0.0001920819
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036431157
+ Total charge density g-space grids: -0.0036431157
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.669248396643794
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - 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. 1.17
+ MP_Allreduce 1170 0.001 8. 13.18
+ MP_Sync 2 0.000
+ MP_Alltoall 2316 0.002 522. 746.21
+ MP_Wait 2424 0.001
+ MP_ISend 808 0.002 228. 107.87
+ MP_IRecv 808 0.001 228. 338.84
+ 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
+
+
+ BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988).
+ DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT
+ ASYMPTOTIC-BEHAVIOR.
+ http://dx.doi.org/10.1103/PhysRevA.38.3098
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - 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 1.137 1.137
+ qs_forces 1 2.0 0.000 0.000 1.103 1.103
+ qs_energies_scf 1 3.0 0.000 0.000 1.094 1.094
+ scf_env_do_scf 1 4.0 0.000 0.000 1.076 1.076
+ scf_env_do_scf_inner_loop 100 5.0 0.008 0.008 1.076 1.076
+ rebuild_ks_matrix 101 7.0 0.000 0.000 0.792 0.792
+ qs_ks_build_kohn_sham_matrix 101 8.0 0.011 0.011 0.792 0.792
+ qs_ks_update_qs_env 100 6.0 0.001 0.001 0.786 0.786
+ qs_vxc_create 101 9.0 0.001 0.001 0.558 0.558
+ xc_vxc_pw_create 101 10.0 0.025 0.025 0.557 0.557
+ fft_wrap_pw1pw2 1314 10.7 0.007 0.007 0.453 0.453
+ fft_wrap_pw1pw2_30 1112 11.8 0.026 0.026 0.433 0.433
+ xc_rho_set_and_dset_create 101 11.0 0.058 0.058 0.350 0.350
+ fft3d_s 1315 12.7 0.290 0.290 0.303 0.303
+ qs_rho_update_rho 101 6.0 0.000 0.000 0.162 0.162
+ calculate_rho_elec 101 7.0 0.065 0.065 0.161 0.161
+ sum_up_and_integrate 101 9.0 0.003 0.003 0.144 0.144
+ integrate_v_rspace 101 10.0 0.082 0.082 0.141 0.141
+ xc_functional_eval 101 12.0 0.001 0.001 0.139 0.139
+ xb88_lda_eval 101 13.0 0.138 0.138 0.138 0.138
+ density_rs2pw 101 8.0 0.001 0.001 0.095 0.095
+ calculate_dm_sparse 100 6.0 0.000 0.000 0.066 0.066
+ cp_dbcsr_plus_fm_fm_t_native 101 7.0 0.001 0.001 0.066 0.066
+ pw_scatter_s 707 13.0 0.063 0.063 0.063 0.063
+ potential_pw2rs 101 11.0 0.001 0.001 0.053 0.053
+ pw_gather_s 607 12.5 0.052 0.052 0.052 0.052
+ dbcsr_mm_cannon_multiply 101 8.0 0.004 0.004 0.049 0.049
+ pw_derive 606 11.5 0.042 0.042 0.042 0.042
+ quickstep_create_force_env 1 2.0 0.000 0.000 0.031 0.031
+ dbcsr_complete_redistribute 302 9.0 0.012 0.012 0.026 0.026
+ pw_copy 909 11.2 0.026 0.026 0.026 0.026
+ copy_dbcsr_to_fm 400 7.0 0.003 0.003 0.025 0.025
+ pw_poisson_solve 101 9.0 0.018 0.018 0.025 0.025
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2015-12-23 12:37:27.546
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 4977
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/parser-
+ cp2k/cp2kparser/tests/cp2k_2.6.2/func
+ tionals/becke88
diff --git a/test/unittests/cp2k_2.6.2/XC_functional/blyp/blyp.out b/test/unittests/cp2k_2.6.2/XC_functional/blyp/blyp.out
new file mode 100644
index 0000000000000000000000000000000000000000..fd249cf2fc625917e74aff909e374a6c030f9863
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/XC_functional/blyp/blyp.out
@@ -0,0 +1,1449 @@
+ 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 2015-12-21 09:23:40.236
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 4707
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/parser-
+ cp2k/cp2kparser/tests/cp2k_2.6.2/func
+ tionals/blyp
+
+ 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 blyp.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 8070392 8070392 8070392 8070392
+ MEMORY| MemFree 5131604 5131604 5131604 5131604
+ MEMORY| Buffers 223976 223976 223976 223976
+ MEMORY| Cached 1705180 1705180 1705180 1705180
+ MEMORY| Slab 192372 192372 192372 192372
+ MEMORY| SReclaimable 159452 159452 159452 159452
+ MEMORY| MemLikelyFree 7220212 7220212 7220212 7220212
+
+
+ *** 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| BECKE88:
+ FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version}
+ FUNCTIONAL| LYP:
+ FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi
+ FUNCTIONAL| on}
+
+ 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 0.000000 0.000000 0.000000 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: -3.9998453719 0.0001546281
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036805695
+ Total charge density g-space grids: -0.0036805695
+
+ 1 P_Mix/Diag. 0.40E+00 0.5 0.91054691 -3.7676530551 -3.77E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998376779 0.0001623221
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036728755
+ Total charge density g-space grids: -0.0036728755
+
+ 2 P_Mix/Diag. 0.40E+00 0.1 1.43423699 -3.7630769565 4.58E-03
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998261797 0.0001738203
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036613774
+ Total charge density g-space grids: -0.0036613774
+
+ 3 P_Mix/Diag. 0.40E+00 0.0 1.17313688 -3.7617744608 1.30E-03
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998114150 0.0001885850
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036466127
+ Total charge density g-space grids: -0.0036466127
+
+ 4 P_Mix/Diag. 0.40E+00 0.0 1.19324262 -3.7617213565 5.31E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998216700 0.0001783300
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036568676
+ Total charge density g-space grids: -0.0036568676
+
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.53629065 -3.7604565666 1.26E-03
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998178796 0.0001821204
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036530772
+ Total charge density g-space grids: -0.0036530772
+
+ 6 P_Mix/Diag. 0.40E+00 0.0 1.04343399 -3.7600601589 3.96E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998070461 0.0001929539
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036422437
+ Total charge density g-space grids: -0.0036422437
+
+ 7 P_Mix/Diag. 0.40E+00 0.0 1.11760522 -3.7602421542 -1.82E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998183755 0.0001816245
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036535731
+ Total charge density g-space grids: -0.0036535731
+
+ 8 P_Mix/Diag. 0.40E+00 0.0 1.55241328 -3.7597597549 4.82E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998160227 0.0001839773
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036512204
+ Total charge density g-space grids: -0.0036512204
+
+ 9 P_Mix/Diag. 0.40E+00 0.0 1.31913505 -3.7596485929 1.11E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998090244 0.0001909756
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036442221
+ Total charge density g-space grids: -0.0036442221
+
+ 10 P_Mix/Diag. 0.40E+00 0.0 1.42124885 -3.7596975373 -4.89E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998147598 0.0001852402
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036499574
+ Total charge density g-space grids: -0.0036499574
+
+ 11 P_Mix/Diag. 0.40E+00 0.0 1.55681371 -3.7595305017 1.67E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998139593 0.0001860407
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036491569
+ Total charge density g-space grids: -0.0036491569
+
+ 12 P_Mix/Diag. 0.40E+00 0.0 1.54366578 -3.7595254937 5.01E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998120286 0.0001879714
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036472262
+ Total charge density g-space grids: -0.0036472262
+
+ 13 P_Mix/Diag. 0.40E+00 0.0 1.54961040 -3.7595329296 -7.44E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998132641 0.0001867359
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036484617
+ Total charge density g-space grids: -0.0036484617
+
+ 14 P_Mix/Diag. 0.40E+00 0.0 1.55797923 -3.7595065213 2.64E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998131267 0.0001868733
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036483243
+ Total charge density g-space grids: -0.0036483243
+
+ 15 P_Mix/Diag. 0.40E+00 0.0 1.55791464 -3.7595065030 1.83E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998127882 0.0001872118
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036479858
+ Total charge density g-space grids: -0.0036479858
+
+ 16 P_Mix/Diag. 0.40E+00 0.0 1.55729009 -3.7595080837 -1.58E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998130039 0.0001869961
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036482015
+ Total charge density g-space grids: -0.0036482015
+
+ 17 P_Mix/Diag. 0.40E+00 0.0 1.55805803 -3.7595030999 4.98E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129817 0.0001870183
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481793
+ Total charge density g-space grids: -0.0036481793
+
+ 18 P_Mix/Diag. 0.40E+00 0.0 1.55810813 -3.7595030814 1.85E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129240 0.0001870760
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481216
+ Total charge density g-space grids: -0.0036481216
+
+ 19 P_Mix/Diag. 0.40E+00 0.0 1.55791276 -3.7595033429 -2.62E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129617 0.0001870383
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481593
+ Total charge density g-space grids: -0.0036481593
+
+ 20 P_Mix/Diag. 0.40E+00 0.0 1.55804481 -3.7595023489 9.94E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129580 0.0001870420
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481556
+ Total charge density g-space grids: -0.0036481556
+
+ 21 P_Mix/Diag. 0.40E+00 0.0 1.55805434 -3.7595023347 1.42E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129479 0.0001870521
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481456
+ Total charge density g-space grids: -0.0036481456
+
+ 22 P_Mix/Diag. 0.40E+00 0.0 1.55801129 -3.7595023719 -3.72E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129547 0.0001870453
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481523
+ Total charge density g-space grids: -0.0036481523
+
+ 23 P_Mix/Diag. 0.40E+00 0.0 1.55803848 -3.7595021729 1.99E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129540 0.0001870460
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481517
+ Total charge density g-space grids: -0.0036481517
+
+ 24 P_Mix/Diag. 0.40E+00 0.0 1.55803991 -3.7595021675 5.44E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129522 0.0001870478
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481499
+ Total charge density g-space grids: -0.0036481499
+
+ 25 P_Mix/Diag. 0.40E+00 0.1 1.55803093 -3.7595021713 -3.83E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129535 0.0001870465
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481511
+ Total charge density g-space grids: -0.0036481511
+
+ 26 P_Mix/Diag. 0.40E+00 0.0 1.55803669 -3.7595021317 3.96E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129534 0.0001870466
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481510
+ Total charge density g-space grids: -0.0036481510
+
+ 27 P_Mix/Diag. 0.40E+00 0.0 1.55803686 -3.7595021300 1.69E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129530 0.0001870470
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481507
+ Total charge density g-space grids: -0.0036481507
+
+ 28 P_Mix/Diag. 0.40E+00 0.0 1.55803502 -3.7595021299 7.46E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129533 0.0001870467
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 29 P_Mix/Diag. 0.40E+00 0.0 1.55803625 -3.7595021221 7.84E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129533 0.0001870467
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 30 P_Mix/Diag. 0.40E+00 0.0 1.55803625 -3.7595021216 4.75E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481508
+ Total charge density g-space grids: -0.0036481508
+
+ 31 P_Mix/Diag. 0.40E+00 0.0 1.55803588 -3.7595021214 2.11E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 32 P_Mix/Diag. 0.40E+00 0.0 1.55803614 -3.7595021198 1.54E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 33 P_Mix/Diag. 0.40E+00 0.0 1.55803613 -3.7595021197 1.26E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 34 P_Mix/Diag. 0.40E+00 0.0 1.55803606 -3.7595021196 8.77E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 35 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021193 2.99E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 36 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021193 3.25E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 37 P_Mix/Diag. 0.40E+00 0.0 1.55803610 -3.7595021193 2.81E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 38 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 5.71E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 39 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 8.14E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 40 P_Mix/Diag. 0.40E+00 0.0 1.55803610 -3.7595021192 8.09E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 41 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 1.07E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 42 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 2.00E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 43 P_Mix/Diag. 0.40E+00 0.0 1.55803610 -3.7595021192 2.20E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 44 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 1.94E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 45 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 4.83E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 46 P_Mix/Diag. 0.40E+00 0.0 1.55803610 -3.7595021192 5.81E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 47 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 3.32E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 48 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 1.16E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 49 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 1.50E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 50 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 5.06E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 51 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 2.71E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 52 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 4.04E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 53 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 4.00E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 54 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 6.22E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 55 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 1.07E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 56 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 57 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 1.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 58 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 3.55E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 59 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 60 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 61 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 62 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -1.78E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 63 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 64 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 1.78E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 65 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 66 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 67 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 68 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -1.78E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 69 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 70 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 71 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 72 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 73 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 2.22E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 74 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -1.78E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 75 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 76 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 77 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -1.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 78 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 79 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 1.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 80 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 81 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 82 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 2.22E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 83 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -2.66E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 84 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 85 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 86 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -1.78E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 87 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 88 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 2.66E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 89 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -2.22E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 90 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 91 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 1.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 92 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -2.22E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 93 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 94 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 2.66E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 95 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 96 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 97 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 98 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 99 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ 100 P_Mix/Diag. 0.40E+00 0.0 1.55803611 -3.7595021192 4.44E-16
+
+ *** SCF run NOT converged ***
+
+
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+ Overlap energy of the core charge distribution: 0.00000000000000
+ Self energy of the core charge distribution: -10.25799242814102
+ Core Hamiltonian energy: 1.96224373129099
+ Hartree energy: 5.52057009396194
+ Exchange-correlation energy: -0.98432351627813
+
+ Total energy: -3.75950211916622
+
+
+ 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 3.460 0.540
+
+ Total Charge 0.540
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998129532 0.0001870468
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036481509
+ Total charge density g-space grids: -0.0036481509
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.743992420430962
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - 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 0.009 4. 0.05
+ MP_Allreduce 1170 0.001 8. 9.90
+ MP_Sync 2 0.000
+ MP_Alltoall 2316 0.002 522. 569.59
+ MP_Wait 2424 0.001
+ MP_ISend 808 0.002 228. 97.51
+ MP_IRecv 808 0.001 228. 276.41
+ MP_Memory 2424 0.002
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - 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
+
+
+ BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988).
+ DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT
+ ASYMPTOTIC-BEHAVIOR.
+ http://dx.doi.org/10.1103/PhysRevA.38.3098
+
+
+ LEE, CT; YANG, WT; PARR, RG.
+ PHYSICAL REVIEW B, 37 (2), 785-789 (1988).
+ DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A
+ FUNCTIONAL OF THE ELECTRON-DENSITY.
+ http://dx.doi.org/10.1103/PhysRevB.37.785
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - T I M I N G -
+ - -
+ -------------------------------------------------------------------------------
+ SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
+ MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
+ CP2K 1 1.0 0.041 0.041 4.579 4.579
+ qs_forces 1 2.0 0.020 0.020 4.099 4.099
+ qs_energies_scf 1 3.0 0.313 0.313 4.064 4.064
+ scf_env_do_scf 1 4.0 0.000 0.000 2.027 2.027
+ scf_env_do_scf_inner_loop 100 5.0 0.081 0.081 2.015 2.015
+ init_scf_run 1 4.0 0.013 0.013 1.519 1.519
+ scf_env_initial_rho_setup 1 5.0 0.327 0.327 1.237 1.237
+ rebuild_ks_matrix 101 7.0 0.000 0.000 1.221 1.221
+ qs_ks_build_kohn_sham_matrix 101 8.0 0.044 0.044 1.221 1.221
+ qs_ks_update_qs_env 100 6.0 0.001 0.001 1.211 1.211
+ qs_vxc_create 101 9.0 0.007 0.007 0.878 0.878
+ xc_vxc_pw_create 101 10.0 0.028 0.028 0.871 0.871
+ calculate_first_density_matrix 1 6.0 0.000 0.000 0.837 0.837
+ calculate_atomic_block_dm 1 7.0 0.154 0.154 0.837 0.837
+ fft_wrap_pw1pw2 1314 10.7 0.012 0.012 0.638 0.638
+ fft_wrap_pw1pw2_30 1112 11.8 0.044 0.044 0.611 0.611
+ xc_rho_set_and_dset_create 101 11.0 0.077 0.077 0.568 0.568
+ atom_int_setup 1 8.0 0.481 0.481 0.481 0.481
+ fft3d_s 1315 12.7 0.389 0.389 0.459 0.459
+ quickstep_create_force_env 1 2.0 0.066 0.066 0.382 0.382
+ xc_functional_eval 202 12.0 0.002 0.002 0.298 0.298
+ qs_rho_update_rho 101 6.0 0.001 0.001 0.289 0.289
+ calculate_rho_elec 101 7.0 0.164 0.164 0.288 0.288
+ cp_fm_cholesky_decompose 1 5.0 0.244 0.244 0.244 0.244
+ eigensolver 100 6.0 0.000 0.000 0.237 0.237
+ sum_up_and_integrate 101 9.0 0.004 0.004 0.210 0.210
+ integrate_v_rspace 101 10.0 0.129 0.129 0.206 0.206
+ calculate_atom 1 8.0 0.000 0.000 0.202 0.202
+ calculate_atom_restricted 1 9.0 0.202 0.202 0.202 0.202
+ calculate_dm_sparse 100 6.0 0.000 0.000 0.177 0.177
+ cp_dbcsr_plus_fm_fm_t_native 101 7.0 0.091 0.091 0.177 0.177
+ qs_init_subsys 1 3.0 0.073 0.073 0.167 0.167
+ qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.163 0.163
+ xb88_lda_eval 101 13.0 0.151 0.151 0.151 0.151
+ lyp_lda_eval 101 13.0 0.145 0.145 0.145 0.145
+ density_rs2pw 101 8.0 0.001 0.001 0.123 0.123
+ cp_fm_upper_to_full 100 7.0 0.111 0.111 0.111 0.111
+ pw_gather_s 607 12.5 0.100 0.100 0.100 0.100
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2015-12-21 09:23:45.724
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 4707
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/parser-
+ cp2k/cp2kparser/tests/cp2k_2.6.2/func
+ tionals/blyp
diff --git a/test/unittests/cp2k_2.6.2/XC_functional/lda/lda.out b/test/unittests/cp2k_2.6.2/XC_functional/lda/lda.out
new file mode 100644
index 0000000000000000000000000000000000000000..85600debf3a91d1950549a5b3ccee62f436fe2af
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/XC_functional/lda/lda.out
@@ -0,0 +1,1444 @@
+ 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 2016-01-18 22:33:49.424
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 10015
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/parser-
+ cp2k/parser/parser-cp2k/cp2kparser/te
+ sts/cp2k_2.6.2/functionals/lda
+
+ 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 lda.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 3631304 3631304 3631304 3631304
+ MEMORY| Buffers 304604 304604 304604 304604
+ MEMORY| Cached 2359076 2359076 2359076 2359076
+ MEMORY| Slab 368428 368428 368428 368428
+ MEMORY| SReclaimable 328464 328464 328464 328464
+ MEMORY| MemLikelyFree 6623448 6623448 6623448 6623448
+
+
+ *** 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 0.000000 0.000000 0.000000 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: -3.9998453719 0.0001546281
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036805695
+ Total charge density g-space grids: -0.0036805695
+
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.74330726 -3.7598777522 -3.76E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998298977 0.0001701023
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036650953
+ Total charge density g-space grids: -0.0036650953
+
+ 2 P_Mix/Diag. 0.40E+00 0.0 1.18951813 -3.7551065407 4.77E-03
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998185871 0.0001814129
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036537847
+ Total charge density g-space grids: -0.0036537847
+
+ 3 P_Mix/Diag. 0.40E+00 0.0 1.03914579 -3.7542350804 8.71E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998001829 0.0001998171
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036353805
+ Total charge density g-space grids: -0.0036353805
+
+ 4 P_Mix/Diag. 0.40E+00 0.0 0.95382681 -3.7545873699 -3.52E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998094390 0.0001905610
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036446366
+ Total charge density g-space grids: -0.0036446366
+
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.37569841 -3.7533070792 1.28E-03
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998069558 0.0001930442
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036421534
+ Total charge density g-space grids: -0.0036421534
+
+ 6 P_Mix/Diag. 0.40E+00 0.0 1.12741826 -3.7529837978 3.23E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9997958309 0.0002041691
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036310285
+ Total charge density g-space grids: -0.0036310285
+
+ 7 P_Mix/Diag. 0.40E+00 0.0 1.15161657 -3.7530998000 -1.16E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998057832 0.0001942168
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036409808
+ Total charge density g-space grids: -0.0036409808
+
+ 8 P_Mix/Diag. 0.40E+00 0.0 1.45034931 -3.7527369992 3.63E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998041569 0.0001958431
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036393545
+ Total charge density g-space grids: -0.0036393545
+
+ 9 P_Mix/Diag. 0.40E+00 0.0 1.36631042 -3.7526472894 8.97E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9997974009 0.0002025991
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036325985
+ Total charge density g-space grids: -0.0036325985
+
+ 10 P_Mix/Diag. 0.40E+00 0.0 1.39188371 -3.7526864466 -3.92E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998036646 0.0001963354
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036388623
+ Total charge density g-space grids: -0.0036388623
+
+ 11 P_Mix/Diag. 0.40E+00 0.0 1.48454520 -3.7525790168 1.07E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998026634 0.0001973366
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036378611
+ Total charge density g-space grids: -0.0036378611
+
+ 12 P_Mix/Diag. 0.40E+00 0.0 1.46699629 -3.7525600544 1.90E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9997993622 0.0002006378
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036345599
+ Total charge density g-space grids: -0.0036345599
+
+ 13 P_Mix/Diag. 0.40E+00 0.0 1.47401665 -3.7525706048 -1.06E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998024206 0.0001975794
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036376183
+ Total charge density g-space grids: -0.0036376183
+
+ 14 P_Mix/Diag. 0.40E+00 0.0 1.49441097 -3.7525436783 2.69E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998019331 0.0001980669
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036371308
+ Total charge density g-space grids: -0.0036371308
+
+ 15 P_Mix/Diag. 0.40E+00 0.0 1.49133752 -3.7525402694 3.41E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998004793 0.0001995207
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036356769
+ Total charge density g-space grids: -0.0036356769
+
+ 16 P_Mix/Diag. 0.40E+00 0.0 1.49258154 -3.7525428101 -2.54E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998018428 0.0001981572
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036370405
+ Total charge density g-space grids: -0.0036370405
+
+ 17 P_Mix/Diag. 0.40E+00 0.0 1.49656558 -3.7525367060 6.10E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998016258 0.0001983742
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036368234
+ Total charge density g-space grids: -0.0036368234
+
+ 18 P_Mix/Diag. 0.40E+00 0.0 1.49604940 -3.7525361018 6.04E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998010009 0.0001989991
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036361986
+ Total charge density g-space grids: -0.0036361986
+
+ 19 P_Mix/Diag. 0.40E+00 0.0 1.49623705 -3.7525366433 -5.41E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998015931 0.0001984069
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036367908
+ Total charge density g-space grids: -0.0036367908
+
+ 20 P_Mix/Diag. 0.40E+00 0.0 1.49699133 -3.7525353383 1.31E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014991 0.0001985009
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366968
+ Total charge density g-space grids: -0.0036366968
+
+ 21 P_Mix/Diag. 0.40E+00 0.0 1.49690779 -3.7525352237 1.15E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998012315 0.0001987685
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036364292
+ Total charge density g-space grids: -0.0036364292
+
+ 22 P_Mix/Diag. 0.40E+00 0.0 1.49693294 -3.7525353226 -9.89E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014867 0.0001985133
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366843
+ Total charge density g-space grids: -0.0036366843
+
+ 23 P_Mix/Diag. 0.40E+00 0.0 1.49707325 -3.7525350595 2.63E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014463 0.0001985537
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366439
+ Total charge density g-space grids: -0.0036366439
+
+ 24 P_Mix/Diag. 0.40E+00 0.0 1.49706111 -3.7525350347 2.47E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998013317 0.0001986683
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036365293
+ Total charge density g-space grids: -0.0036365293
+
+ 25 P_Mix/Diag. 0.40E+00 0.0 1.49706396 -3.7525350476 -1.28E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014413 0.0001985587
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366389
+ Total charge density g-space grids: -0.0036366389
+
+ 26 P_Mix/Diag. 0.40E+00 0.0 1.49708921 -3.7525349993 4.83E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014240 0.0001985760
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366216
+ Total charge density g-space grids: -0.0036366216
+
+ 27 P_Mix/Diag. 0.40E+00 0.0 1.49708809 -3.7525349930 6.32E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998013749 0.0001986251
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036365725
+ Total charge density g-space grids: -0.0036365725
+
+ 28 P_Mix/Diag. 0.40E+00 0.0 1.49708833 -3.7525349923 6.12E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014219 0.0001985781
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366195
+ Total charge density g-space grids: -0.0036366195
+
+ 29 P_Mix/Diag. 0.40E+00 0.0 1.49709250 -3.7525349853 7.02E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014145 0.0001985855
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366121
+ Total charge density g-space grids: -0.0036366121
+
+ 30 P_Mix/Diag. 0.40E+00 0.0 1.49709272 -3.7525349834 1.91E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998013934 0.0001986066
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036365911
+ Total charge density g-space grids: -0.0036365911
+
+ 31 P_Mix/Diag. 0.40E+00 0.0 1.49709273 -3.7525349820 1.45E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014136 0.0001985864
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366112
+ Total charge density g-space grids: -0.0036366112
+
+ 32 P_Mix/Diag. 0.40E+00 0.0 1.49709325 -3.7525349818 1.69E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014104 0.0001985896
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366081
+ Total charge density g-space grids: -0.0036366081
+
+ 33 P_Mix/Diag. 0.40E+00 0.0 1.49709346 -3.7525349811 6.57E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014014 0.0001985986
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036365990
+ Total charge density g-space grids: -0.0036365990
+
+ 34 P_Mix/Diag. 0.40E+00 0.0 1.49709347 -3.7525349803 8.42E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014100 0.0001985900
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366077
+ Total charge density g-space grids: -0.0036366077
+
+ 35 P_Mix/Diag. 0.40E+00 0.0 1.49709345 -3.7525349808 -5.07E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014087 0.0001985913
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366063
+ Total charge density g-space grids: -0.0036366063
+
+ 36 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349805 2.46E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014048 0.0001985952
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366025
+ Total charge density g-space grids: -0.0036366025
+
+ 37 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 3.98E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014085 0.0001985915
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366062
+ Total charge density g-space grids: -0.0036366062
+
+ 38 P_Mix/Diag. 0.40E+00 0.0 1.49709351 -3.7525349805 -3.34E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014079 0.0001985921
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366056
+ Total charge density g-space grids: -0.0036366056
+
+ 39 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349804 9.75E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014063 0.0001985937
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366039
+ Total charge density g-space grids: -0.0036366039
+
+ 40 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 1.76E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014079 0.0001985921
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366055
+ Total charge density g-space grids: -0.0036366055
+
+ 41 P_Mix/Diag. 0.40E+00 0.0 1.49709354 -3.7525349804 -1.66E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014076 0.0001985924
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366053
+ Total charge density g-space grids: -0.0036366053
+
+ 42 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.98E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014069 0.0001985931
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366045
+ Total charge density g-space grids: -0.0036366045
+
+ 43 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 7.62E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014076 0.0001985924
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366052
+ Total charge density g-space grids: -0.0036366052
+
+ 44 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -7.57E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014075 0.0001985925
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366051
+ Total charge density g-space grids: -0.0036366051
+
+ 45 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.66E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014072 0.0001985928
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366048
+ Total charge density g-space grids: -0.0036366048
+
+ 46 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.27E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014075 0.0001985925
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366051
+ Total charge density g-space grids: -0.0036366051
+
+ 47 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.33E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366051
+ Total charge density g-space grids: -0.0036366051
+
+ 48 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 6.99E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014073 0.0001985927
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366049
+ Total charge density g-space grids: -0.0036366049
+
+ 49 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.40E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366051
+ Total charge density g-space grids: -0.0036366051
+
+ 50 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.44E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 51 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.97E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 52 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.98E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 53 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.22E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 54 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.27E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 55 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.56E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 56 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.67E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 57 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.41E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 58 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.10E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 59 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.14E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 60 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.31E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 61 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.69E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 62 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.90E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 63 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 9.86E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 64 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.01E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 65 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.10E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 66 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.26E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 67 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.62E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 68 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.97E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 69 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 70 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 3.69E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 71 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.86E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 72 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 7.99E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 73 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.60E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 74 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.73E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 75 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 76 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 77 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.66E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 78 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 79 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.66E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 80 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.66E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 81 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 82 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 83 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.22E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 84 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 85 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 86 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 87 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 88 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 89 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 90 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 91 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 92 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 93 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 94 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 95 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 96 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 97 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 98 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 99 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 100 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+
+ *** SCF run NOT converged ***
+
+
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ Overlap energy of the core charge distribution: 0.00000000000000
+ Self energy of the core charge distribution: -10.25799242814102
+ Core Hamiltonian energy: 1.92653566196091
+ Hartree energy: 5.54684889362145
+ Exchange-correlation energy: -0.96792710775123
+
+ Total energy: -3.75253498030989
+
+
+ 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 3.432 0.568
+
+ Total Charge 0.568
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.731585307966530
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - 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 0.010 4. 0.04
+ MP_Allreduce 1170 0.001 8. 13.82
+ MP_Sync 2 0.000
+ MP_Alltoall 2316 0.002 522. 746.78
+ MP_Wait 2424 0.001
+ MP_ISend 808 0.003 228. 67.29
+ MP_IRecv 808 0.001 228. 342.52
+ 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 0.046 0.046 1.334 1.334
+ qs_forces 1 2.0 0.001 0.001 0.898 0.898
+ qs_energies_scf 1 3.0 0.026 0.026 0.893 0.893
+ scf_env_do_scf 1 4.0 0.000 0.000 0.667 0.667
+ scf_env_do_scf_inner_loop 100 5.0 0.010 0.010 0.666 0.666
+ quickstep_create_force_env 1 2.0 0.043 0.043 0.331 0.331
+ rebuild_ks_matrix 101 7.0 0.000 0.000 0.309 0.309
+ qs_ks_build_kohn_sham_matrix 101 8.0 0.010 0.010 0.309 0.309
+ qs_ks_update_qs_env 100 6.0 0.001 0.001 0.308 0.308
+ fft_wrap_pw1pw2 607 10.0 0.003 0.003 0.204 0.204
+ fft3d_s 608 12.0 0.120 0.120 0.202 0.202
+ fft_wrap_pw1pw2_30 405 10.7 0.010 0.010 0.188 0.188
+ qs_rho_update_rho 101 6.0 0.000 0.000 0.173 0.173
+ calculate_rho_elec 101 7.0 0.075 0.075 0.173 0.173
+ qs_init_subsys 1 3.0 0.065 0.065 0.171 0.171
+ sum_up_and_integrate 101 9.0 0.002 0.002 0.143 0.143
+ integrate_v_rspace 101 10.0 0.081 0.081 0.141 0.141
+ init_scf_run 1 4.0 0.001 0.001 0.115 0.115
+ density_rs2pw 101 8.0 0.001 0.001 0.097 0.097
+ qs_vxc_create 101 9.0 0.002 0.002 0.085 0.085
+ xc_vxc_pw_create 101 10.0 0.009 0.009 0.083 0.083
+ get_fft_scratch 608 13.0 0.082 0.082 0.082 0.082
+ qs_energies_init_hamiltonians 1 4.0 0.001 0.001 0.081 0.081
+ xc_rho_set_and_dset_create 101 11.0 0.001 0.001 0.073 0.073
+ scf_env_initial_rho_setup 1 5.0 0.001 0.001 0.072 0.072
+ xc_functional_eval 101 12.0 0.070 0.070 0.070 0.070
+ qs_env_setup 1 4.0 0.000 0.000 0.069 0.069
+ eigensolver 100 6.0 0.000 0.000 0.067 0.067
+ calculate_dm_sparse 100 6.0 0.000 0.000 0.066 0.066
+ cp_dbcsr_plus_fm_fm_t_native 101 7.0 0.002 0.002 0.065 0.065
+ create_qs_kind_set 1 3.0 0.000 0.000 0.063 0.063
+ read_qs_kind 1 4.0 0.032 0.032 0.063 0.063
+ calculate_first_density_matrix 1 6.0 0.000 0.000 0.058 0.058
+ calculate_atomic_block_dm 1 7.0 0.014 0.014 0.058 0.058
+ topology_control 1 3.0 0.012 0.012 0.054 0.054
+ potential_pw2rs 101 11.0 0.001 0.001 0.054 0.054
+ dbcsr_mm_cannon_multiply 101 8.0 0.004 0.004 0.049 0.049
+ qs_env_update_s_mstruct 1 5.0 0.002 0.002 0.047 0.047
+ mpools_rebuild_fm_pools 1 5.0 0.045 0.045 0.045 0.045
+ connectivity_control 1 4.0 0.003 0.003 0.041 0.041
+ cp_fm_cholesky_decompose 1 5.0 0.040 0.040 0.040 0.040
+ topology_generate_bond 1 5.0 0.000 0.000 0.037 0.037
+ qs_diis_b_step 99 6.0 0.001 0.001 0.036 0.036
+ calculate_rho_core 1 6.0 0.001 0.001 0.036 0.036
+ cp_fm_syevd 100 7.0 0.000 0.000 0.033 0.033
+ cp_fm_syevd_base 100 8.0 0.033 0.033 0.033 0.033
+ build_core_hamiltonian_matrix 1 5.0 0.011 0.011 0.032 0.032
+ parser_read_line 3297 5.0 0.003 0.003 0.031 0.031
+ parser_read_line_low 4 6.0 0.028 0.028 0.028 0.028
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-01-18 22:33:51.421
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 10015
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/parser-
+ cp2k/parser/parser-cp2k/cp2kparser/te
+ sts/cp2k_2.6.2/functionals/lda
diff --git a/test/unittests/cp2k_2.6.2/XC_functional/pade/pade.out b/test/unittests/cp2k_2.6.2/XC_functional/pade/pade.out
new file mode 100644
index 0000000000000000000000000000000000000000..9f876c415b4055353c6a6fad553f17875c728925
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/XC_functional/pade/pade.out
@@ -0,0 +1,1445 @@
+ 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 2015-12-23 12:33:54.992
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 4765
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/parser-
+ cp2k/cp2kparser/tests/cp2k_2.6.2/func
+ tionals/pade
+
+ 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 pade.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 3508912 3508912 3508912 3508912
+ MEMORY| Buffers 243620 243620 243620 243620
+ MEMORY| Cached 2645300 2645300 2645300 2645300
+ MEMORY| Slab 211556 211556 211556 211556
+ MEMORY| SReclaimable 174700 174700 174700 174700
+ MEMORY| MemLikelyFree 6572532 6572532 6572532 6572532
+
+
+ *** 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 0.000000 0.000000 0.000000 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: -3.9998453719 0.0001546281
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036805695
+ Total charge density g-space grids: -0.0036805695
+
+ 1 P_Mix/Diag. 0.40E+00 0.1 0.74330726 -3.7598777522 -3.76E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998298977 0.0001701023
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036650953
+ Total charge density g-space grids: -0.0036650953
+
+ 2 P_Mix/Diag. 0.40E+00 0.0 1.18951813 -3.7551065407 4.77E-03
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998185871 0.0001814129
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036537847
+ Total charge density g-space grids: -0.0036537847
+
+ 3 P_Mix/Diag. 0.40E+00 0.0 1.03914579 -3.7542350804 8.71E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998001829 0.0001998171
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036353805
+ Total charge density g-space grids: -0.0036353805
+
+ 4 P_Mix/Diag. 0.40E+00 0.0 0.95382681 -3.7545873699 -3.52E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998094390 0.0001905610
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036446366
+ Total charge density g-space grids: -0.0036446366
+
+ 5 P_Mix/Diag. 0.40E+00 0.0 1.37569841 -3.7533070792 1.28E-03
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998069558 0.0001930442
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036421534
+ Total charge density g-space grids: -0.0036421534
+
+ 6 P_Mix/Diag. 0.40E+00 0.0 1.12741826 -3.7529837978 3.23E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9997958309 0.0002041691
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036310285
+ Total charge density g-space grids: -0.0036310285
+
+ 7 P_Mix/Diag. 0.40E+00 0.0 1.15161657 -3.7530998000 -1.16E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998057832 0.0001942168
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036409808
+ Total charge density g-space grids: -0.0036409808
+
+ 8 P_Mix/Diag. 0.40E+00 0.0 1.45034931 -3.7527369992 3.63E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998041569 0.0001958431
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036393545
+ Total charge density g-space grids: -0.0036393545
+
+ 9 P_Mix/Diag. 0.40E+00 0.0 1.36631042 -3.7526472894 8.97E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9997974009 0.0002025991
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036325985
+ Total charge density g-space grids: -0.0036325985
+
+ 10 P_Mix/Diag. 0.40E+00 0.0 1.39188371 -3.7526864466 -3.92E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998036646 0.0001963354
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036388623
+ Total charge density g-space grids: -0.0036388623
+
+ 11 P_Mix/Diag. 0.40E+00 0.0 1.48454520 -3.7525790168 1.07E-04
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998026634 0.0001973366
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036378611
+ Total charge density g-space grids: -0.0036378611
+
+ 12 P_Mix/Diag. 0.40E+00 0.0 1.46699629 -3.7525600544 1.90E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9997993622 0.0002006378
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036345599
+ Total charge density g-space grids: -0.0036345599
+
+ 13 P_Mix/Diag. 0.40E+00 0.0 1.47401665 -3.7525706048 -1.06E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998024206 0.0001975794
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036376183
+ Total charge density g-space grids: -0.0036376183
+
+ 14 P_Mix/Diag. 0.40E+00 0.0 1.49441097 -3.7525436783 2.69E-05
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998019331 0.0001980669
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036371308
+ Total charge density g-space grids: -0.0036371308
+
+ 15 P_Mix/Diag. 0.40E+00 0.0 1.49133752 -3.7525402694 3.41E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998004793 0.0001995207
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036356769
+ Total charge density g-space grids: -0.0036356769
+
+ 16 P_Mix/Diag. 0.40E+00 0.0 1.49258154 -3.7525428101 -2.54E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998018428 0.0001981572
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036370405
+ Total charge density g-space grids: -0.0036370405
+
+ 17 P_Mix/Diag. 0.40E+00 0.0 1.49656558 -3.7525367060 6.10E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998016258 0.0001983742
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036368234
+ Total charge density g-space grids: -0.0036368234
+
+ 18 P_Mix/Diag. 0.40E+00 0.0 1.49604940 -3.7525361018 6.04E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998010009 0.0001989991
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036361986
+ Total charge density g-space grids: -0.0036361986
+
+ 19 P_Mix/Diag. 0.40E+00 0.0 1.49623705 -3.7525366433 -5.41E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998015931 0.0001984069
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036367908
+ Total charge density g-space grids: -0.0036367908
+
+ 20 P_Mix/Diag. 0.40E+00 0.0 1.49699133 -3.7525353383 1.31E-06
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014991 0.0001985009
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366968
+ Total charge density g-space grids: -0.0036366968
+
+ 21 P_Mix/Diag. 0.40E+00 0.0 1.49690779 -3.7525352237 1.15E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998012315 0.0001987685
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036364292
+ Total charge density g-space grids: -0.0036364292
+
+ 22 P_Mix/Diag. 0.40E+00 0.0 1.49693294 -3.7525353226 -9.89E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014867 0.0001985133
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366843
+ Total charge density g-space grids: -0.0036366843
+
+ 23 P_Mix/Diag. 0.40E+00 0.0 1.49707325 -3.7525350595 2.63E-07
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014463 0.0001985537
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366439
+ Total charge density g-space grids: -0.0036366439
+
+ 24 P_Mix/Diag. 0.40E+00 0.0 1.49706111 -3.7525350347 2.47E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998013317 0.0001986683
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036365293
+ Total charge density g-space grids: -0.0036365293
+
+ 25 P_Mix/Diag. 0.40E+00 0.0 1.49706396 -3.7525350476 -1.28E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014413 0.0001985587
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366389
+ Total charge density g-space grids: -0.0036366389
+
+ 26 P_Mix/Diag. 0.40E+00 0.0 1.49708921 -3.7525349993 4.83E-08
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014240 0.0001985760
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366216
+ Total charge density g-space grids: -0.0036366216
+
+ 27 P_Mix/Diag. 0.40E+00 0.0 1.49708809 -3.7525349930 6.32E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998013749 0.0001986251
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036365725
+ Total charge density g-space grids: -0.0036365725
+
+ 28 P_Mix/Diag. 0.40E+00 0.0 1.49708833 -3.7525349923 6.12E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014219 0.0001985781
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366195
+ Total charge density g-space grids: -0.0036366195
+
+ 29 P_Mix/Diag. 0.40E+00 0.0 1.49709250 -3.7525349853 7.02E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014145 0.0001985855
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366121
+ Total charge density g-space grids: -0.0036366121
+
+ 30 P_Mix/Diag. 0.40E+00 0.0 1.49709272 -3.7525349834 1.91E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998013934 0.0001986066
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036365911
+ Total charge density g-space grids: -0.0036365911
+
+ 31 P_Mix/Diag. 0.40E+00 0.0 1.49709273 -3.7525349820 1.45E-09
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014136 0.0001985864
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366112
+ Total charge density g-space grids: -0.0036366112
+
+ 32 P_Mix/Diag. 0.40E+00 0.0 1.49709325 -3.7525349818 1.69E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014104 0.0001985896
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366081
+ Total charge density g-space grids: -0.0036366081
+
+ 33 P_Mix/Diag. 0.40E+00 0.0 1.49709346 -3.7525349811 6.57E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014014 0.0001985986
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036365990
+ Total charge density g-space grids: -0.0036365990
+
+ 34 P_Mix/Diag. 0.40E+00 0.0 1.49709347 -3.7525349803 8.42E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014100 0.0001985900
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366077
+ Total charge density g-space grids: -0.0036366077
+
+ 35 P_Mix/Diag. 0.40E+00 0.0 1.49709345 -3.7525349808 -5.07E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014087 0.0001985913
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366063
+ Total charge density g-space grids: -0.0036366063
+
+ 36 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349805 2.46E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014048 0.0001985952
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366025
+ Total charge density g-space grids: -0.0036366025
+
+ 37 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 3.98E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014085 0.0001985915
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366062
+ Total charge density g-space grids: -0.0036366062
+
+ 38 P_Mix/Diag. 0.40E+00 0.0 1.49709351 -3.7525349805 -3.34E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014079 0.0001985921
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366056
+ Total charge density g-space grids: -0.0036366056
+
+ 39 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349804 9.75E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014063 0.0001985937
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366039
+ Total charge density g-space grids: -0.0036366039
+
+ 40 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 1.76E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014079 0.0001985921
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366055
+ Total charge density g-space grids: -0.0036366055
+
+ 41 P_Mix/Diag. 0.40E+00 0.0 1.49709354 -3.7525349804 -1.66E-10
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014076 0.0001985924
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366053
+ Total charge density g-space grids: -0.0036366053
+
+ 42 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.98E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014069 0.0001985931
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366045
+ Total charge density g-space grids: -0.0036366045
+
+ 43 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 7.62E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014076 0.0001985924
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366052
+ Total charge density g-space grids: -0.0036366052
+
+ 44 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -7.57E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014075 0.0001985925
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366051
+ Total charge density g-space grids: -0.0036366051
+
+ 45 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.66E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014072 0.0001985928
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366048
+ Total charge density g-space grids: -0.0036366048
+
+ 46 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.27E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014075 0.0001985925
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366051
+ Total charge density g-space grids: -0.0036366051
+
+ 47 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.33E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366051
+ Total charge density g-space grids: -0.0036366051
+
+ 48 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 6.99E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014073 0.0001985927
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366049
+ Total charge density g-space grids: -0.0036366049
+
+ 49 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.40E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366051
+ Total charge density g-space grids: -0.0036366051
+
+ 50 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.44E-11
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 51 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.97E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 52 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.98E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 53 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.22E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 54 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.27E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 55 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.56E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 56 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.67E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 57 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.41E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 58 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.10E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 59 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.14E-12
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 60 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.31E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 61 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.69E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 62 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.90E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 63 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 9.86E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 64 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.01E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 65 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.10E-13
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 66 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.26E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 67 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.62E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 68 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.97E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 69 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 70 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 3.69E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 71 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.86E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 72 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 7.99E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 73 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.60E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 74 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.73E-14
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 75 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 76 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 77 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.66E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 78 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 79 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.66E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 80 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.66E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 81 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 82 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 83 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.22E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 84 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 85 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 86 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 87 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 88 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 89 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.33E-15
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 90 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 91 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 92 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 93 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 94 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 95 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 96 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 97 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 98 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 99 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ 100 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16
+
+ *** SCF run NOT converged ***
+
+
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+ Overlap energy of the core charge distribution: 0.00000000000000
+ Self energy of the core charge distribution: -10.25799242814102
+ Core Hamiltonian energy: 1.92653566196091
+ Hartree energy: 5.54684889362145
+ Exchange-correlation energy: -0.96792710775123
+
+ Total energy: -3.75253498030989
+
+
+ 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 3.432 0.568
+
+ Total Charge 0.568
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 4.0000000000
+ Electronic density on regular grids: -3.9998014074 0.0001985926
+ Core density on regular grids: 3.9961648024 -0.0038351976
+ Total charge density on r-space grids: -0.0036366050
+ Total charge density g-space grids: -0.0036366050
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.731585307966530
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - 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 0.010 4. 0.04
+ MP_Allreduce 1170 0.001 8. 10.51
+ MP_Sync 2 0.000
+ MP_Alltoall 2316 0.002 522. 676.24
+ MP_Wait 2424 0.001
+ MP_ISend 808 0.002 228. 113.97
+ MP_IRecv 808 0.001 228. 342.17
+ 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 0.092 0.092 1.687 1.687
+ qs_forces 1 2.0 0.001 0.001 1.140 1.140
+ qs_energies_scf 1 3.0 0.024 0.024 1.135 1.135
+ scf_env_do_scf 1 4.0 0.000 0.000 0.795 0.795
+ scf_env_do_scf_inner_loop 100 5.0 0.024 0.024 0.794 0.794
+ rebuild_ks_matrix 101 7.0 0.000 0.000 0.395 0.395
+ qs_ks_build_kohn_sham_matrix 101 8.0 0.027 0.027 0.395 0.395
+ qs_ks_update_qs_env 100 6.0 0.001 0.001 0.394 0.394
+ quickstep_create_force_env 1 2.0 0.081 0.081 0.369 0.369
+ fft3d_s 608 12.0 0.143 0.143 0.253 0.253
+ fft_wrap_pw1pw2 607 10.0 0.004 0.004 0.236 0.236
+ fft_wrap_pw1pw2_30 405 10.7 0.011 0.011 0.219 0.219
+ init_scf_run 1 4.0 0.010 0.010 0.219 0.219
+ qs_rho_update_rho 101 6.0 0.000 0.000 0.174 0.174
+ calculate_rho_elec 101 7.0 0.068 0.068 0.174 0.174
+ scf_env_initial_rho_setup 1 5.0 0.001 0.001 0.168 0.168
+ calculate_first_density_matrix 1 6.0 0.000 0.000 0.164 0.164
+ calculate_atomic_block_dm 1 7.0 0.002 0.002 0.164 0.164
+ qs_init_subsys 1 3.0 0.090 0.090 0.162 0.162
+ sum_up_and_integrate 101 9.0 0.003 0.003 0.162 0.162
+ integrate_v_rspace 101 10.0 0.087 0.087 0.159 0.159
+ qs_vxc_create 101 9.0 0.002 0.002 0.116 0.116
+ xc_vxc_pw_create 101 10.0 0.009 0.009 0.115 0.115
+ get_fft_scratch 608 13.0 0.110 0.110 0.110 0.110
+ xc_rho_set_and_dset_create 101 11.0 0.002 0.002 0.105 0.105
+ density_rs2pw 101 8.0 0.001 0.001 0.104 0.104
+ xc_functional_eval 101 12.0 0.100 0.100 0.100 0.100
+ atom_int_setup 1 8.0 0.093 0.093 0.093 0.093
+ qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.084 0.084
+ calculate_dm_sparse 100 6.0 0.000 0.000 0.070 0.070
+ cp_dbcsr_plus_fm_fm_t_native 101 7.0 0.002 0.002 0.069 0.069
+ calculate_atom 1 8.0 0.000 0.000 0.069 0.069
+ calculate_atom_restricted 1 9.0 0.068 0.068 0.069 0.069
+ topology_control 1 3.0 0.009 0.009 0.067 0.067
+ eigensolver 100 6.0 0.000 0.000 0.066 0.066
+ potential_pw2rs 101 11.0 0.001 0.001 0.066 0.066
+ create_qs_kind_set 1 3.0 0.000 0.000 0.060 0.060
+ read_qs_kind 1 4.0 0.027 0.027 0.060 0.060
+ connectivity_control 1 4.0 0.013 0.013 0.056 0.056
+ dbcsr_mm_cannon_multiply 101 8.0 0.005 0.005 0.051 0.051
+ qs_diis_b_step 99 6.0 0.001 0.001 0.048 0.048
+ qs_env_setup 1 4.0 0.000 0.000 0.048 0.048
+ qs_env_update_s_mstruct 1 5.0 0.001 0.001 0.042 0.042
+ build_core_hamiltonian_matrix 1 5.0 0.002 0.002 0.041 0.041
+ topology_generate_bond 1 5.0 0.000 0.000 0.041 0.041
+ cp_fm_cholesky_decompose 1 5.0 0.039 0.039 0.039 0.039
+ calculate_rho_core 1 6.0 0.001 0.001 0.039 0.039
+ build_overlap_matrix 2 5.0 0.033 0.033 0.038 0.038
+ cp_fm_syevd 100 7.0 0.000 0.000 0.034 0.034
+ cp_fm_syevd_base 100 8.0 0.034 0.034 0.034 0.034
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2015-12-23 12:33:57.343
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 4765
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/parser-
+ cp2k/cp2kparser/tests/cp2k_2.6.2/func
+ tionals/pade
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
new file mode 100644
index 0000000000000000000000000000000000000000..53ef61ab31e4f1dc89753d985fbbc689950a9333
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/atom_label/output_file/Si.out
@@ -0,0 +1,1435 @@
+ 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
new file mode 100644
index 0000000000000000000000000000000000000000..00b6bb96e73d213e992f415b1ac3497fd7ccf6ce
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/atom_position/output_file/atom_position.out
@@ -0,0 +1,1436 @@
+ 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
new file mode 100644
index 0000000000000000000000000000000000000000..44ffae12bd58701773ede132ca07d47e2b0b30b1
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/cell/output_file/NaCl.out
@@ -0,0 +1,941 @@
+ 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
new file mode 100644
index 0000000000000000000000000000000000000000..c7527b7b77b3587f2566e4aa6fbc1a7b5250f80a
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -0,0 +1,105 @@
+"""
+This is a module for unit testing the CP2K parser. The unit tests are run with
+a custom backend that outputs the results directly into native python object for
+easier and faster analysis.
+"""
+import os
+import unittest
+import logging
+import numpy as np
+from cp2kparser import CP2KParser
+from nomadtoolkit import Analyzer
+from nomadcore.unit_conversion.unit_conversion import convert_unit
+
+
+#===============================================================================
+def get_result(folder, metaname):
+ """Get the given result from the calculation in the given folder by using
+ the Analyzer in the nomadtoolkit package. Tries to optimize the parsing by
+ giving the metainfo_to_keep argument.
+
+ Args:
+ folder: The folder relative to the directory of this script where the
+ parsed calculation resides.
+ metaname: The quantity to extract.
+ """
+ dirname = os.path.dirname(__file__)
+ folder = os.path.join(dirname, folder)
+ parser = CP2KParser(contents=folder, metainfo_to_keep=[metaname])
+ analyzer = Analyzer(parser)
+ results = analyzer.parse()
+ result = results[metaname]
+ return result.value
+
+
+#===============================================================================
+class TestXCFunctional(unittest.TestCase):
+
+ def test_pade(self):
+ xc = get_result("XC_functional/pade", "XC_functional")
+ self.assertEqual(xc, "LDA_XC_TETER93")
+
+ def test_lda(self):
+ xc = get_result("XC_functional/lda", "XC_functional")
+ self.assertEqual(xc, "LDA_XC_TETER93")
+
+ def test_becke88(self):
+ xc = get_result("XC_functional/becke88", "XC_functional")
+ self.assertEqual(xc, "GGA_X_B88")
+
+ def test_blyp(self):
+ xc = get_result("XC_functional/blyp", "XC_functional")
+ 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))
+
+#===============================================================================
+if __name__ == '__main__':
+ logger = logging.getLogger("cp2kparser")
+ 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))
+ alltests = unittest.TestSuite(suites)
+ unittest.TextTestRunner(verbosity=0).run(alltests)