diff --git a/.gitignore b/.gitignore
index 7d4e30c72da9f0161314df20f0dfdfd9658b035f..e79b28959bbdf84133a8b3cc8af4b581ae744ded 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,4 +1,6 @@
-cp2kparser.egg-info
 *.pyc
-nomadtoolkit/nomadtoolkit/metaviewer/frontend/static/frontend/node_modules
-nomadtoolkit/nomadtoolkit/metaviewer/frontend/static/frontend/bower_components
+*.inp
+*.wfn
+test/examples/BASIS_SET
+test/examples/GTH_POTENTIALS
+parser/parser-cp2k/cp2kparser.egg-info
diff --git a/test/examples/Si_bulk8-RESTART.wfn b/test/examples/Si_bulk8-RESTART.wfn
deleted file mode 100644
index 51352fc1f4e1c3dd50ec6357065b7910a8139073..0000000000000000000000000000000000000000
Binary files a/test/examples/Si_bulk8-RESTART.wfn and /dev/null differ
diff --git a/test/examples/Si_bulk8-RESTART.wfn.bak-1 b/test/examples/Si_bulk8-RESTART.wfn.bak-1
deleted file mode 100644
index 51352fc1f4e1c3dd50ec6357065b7910a8139073..0000000000000000000000000000000000000000
Binary files a/test/examples/Si_bulk8-RESTART.wfn.bak-1 and /dev/null differ
diff --git a/test/examples/Si_bulk_energy_force.inp b/test/examples/Si_bulk_energy_force.inp
deleted file mode 100644
index 316166b6378a55f01a6770fcfa47cfdac5a23077..0000000000000000000000000000000000000000
--- a/test/examples/Si_bulk_energy_force.inp
+++ /dev/null
@@ -1,63 +0,0 @@
-&GLOBAL
-  PROJECT Si_bulk8
-  RUN_TYPE ENERGY_FORCE
-  PRINT_LEVEL MEDIUM
-&END GLOBAL
-&FORCE_EVAL
-  METHOD Quickstep
-  &SUBSYS
-    &KIND Si
-      ELEMENT   Si
-      BASIS_SET DZVP-GTH-PADE
-      POTENTIAL GTH-PADE-q4
-    &END KIND
-    &CELL
-      A     5.430697500    0.000000000    0.000000000
-      B     0.000000000    5.430697500    0.000000000
-      C     0.000000000    0.000000000    5.430697500
-    &END CELL
-    &COORD
-      Si    0.000000000    0.000000000    0.000000000
-      Si    0.000000000    2.715348700    2.715348700
-      Si    2.715348700    2.715348700    0.000000000
-      Si    2.715348700    0.000000000    2.715348700
-      Si    4.073023100    1.357674400    4.073023100
-      Si    1.357674400    1.357674400    1.357674400
-      Si    1.357674400    4.073023100    4.073023100
-      Si    4.073023100    4.073023100    1.357674400
-    &END COORD
-  &END SUBSYS
-  &DFT
-    BASIS_SET_FILE_NAME  BASIS_SET
-    POTENTIAL_FILE_NAME  GTH_POTENTIALS
-    &QS
-      EPS_DEFAULT 1.0E-10
-    &END QS
-    &MGRID
-      NGRIDS 4
-      CUTOFF 300
-      REL_CUTOFF 60
-    &END MGRID
-    &XC
-      &XC_FUNCTIONAL PADE
-      &END XC_FUNCTIONAL
-    &END XC
-    &SCF
-      SCF_GUESS ATOMIC
-      EPS_SCF 1.0E-7
-      MAX_SCF 300
-      &DIAGONALIZATION  ON
-        ALGORITHM STANDARD
-      &END DIAGONALIZATION
-      &MIXING  T
-        METHOD BROYDEN_MIXING
-        ALPHA 0.4
-        NBROYDEN 8
-      &END MIXING
-    &END SCF
-  &END DFT
-  &PRINT
-    &FORCES ON
-    &END FORCES
-  &END PRINT
-&END FORCE_EVAL
diff --git a/test/examples/Si_bulk_energy_force.out b/test/examples/Si_bulk_energy_force.out
deleted file mode 100644
index 70c39df421ca7436e080e8344313e0a8be3bdc6c..0000000000000000000000000000000000000000
--- a/test/examples/Si_bulk_energy_force.out
+++ /dev/null
@@ -1,760 +0,0 @@
- DBCSR| Multiplication driver                                                SMM
- DBCSR| Multrec recursion limit                                              512
- DBCSR| Multiplication stack size                                           1000
- DBCSR| Multiplication size stacks                                             3
- DBCSR| Use subcommunicators                                                   T
- DBCSR| Use MPI combined types                                                 F
- DBCSR| Use MPI memory allocation                                              T
- DBCSR| Use Communication thread                                               T
- DBCSR| Communication thread load                                             87
-
-
-  **** **** ******  **  PROGRAM STARTED AT               2016-02-04 10:13:38.137
- ***** ** ***  *** **   PROGRAM STARTED ON                   lauri-Lenovo-Z50-70
- **    ****   ******    PROGRAM STARTED BY                                 lauri
- ***** **    ** ** **   PROGRAM PROCESS ID                                 30677
-  **** **  *******  **  PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
-                                           ab-base/parsers/cp2k/test/examples
-
- CP2K| version string:                                        CP2K version 2.6.2
- CP2K| source code revision number:                                    svn:15893
- CP2K| is freely available from                             http://www.cp2k.org/
- CP2K| Program compiled at                           ke 4.11.2015 08.48.42 +0200
- CP2K| Program compiled on                                   lauri-Lenovo-Z50-70
- CP2K| Program compiled for                          Linux-x86-64-gfortran_basic
- CP2K| Input file name                                  Si_bulk_energy_force.inp
-
- GLOBAL| Force Environment number                                              1
- GLOBAL| Basis set file name                                           BASIS_SET
- GLOBAL| Geminal file name                                         BASIS_GEMINAL
- GLOBAL| Potential file name                                      GTH_POTENTIALS
- GLOBAL| MM Potential file name                                     MM_POTENTIAL
- GLOBAL| Coordinate file name                                      __STD_INPUT__
- GLOBAL| Method name                                                        CP2K
- GLOBAL| Project name                                                   Si_bulk8
- GLOBAL| Preferred FFT library                                             FFTW3
- GLOBAL| Preferred diagonalization lib.                                       SL
- GLOBAL| Run type                                                   ENERGY_FORCE
- GLOBAL| All-to-all communication in single precision                          F
- GLOBAL| FFTs using library dependent lengths                                  F
- GLOBAL| Global print level                                               MEDIUM
- GLOBAL| Total number of message passing processes                             1
- GLOBAL| Number of threads for this process                                    1
- GLOBAL| This output is from process                                           0
-
- MEMORY| system memory details [Kb]
- MEMORY|                        rank 0           min           max       average
- MEMORY| MemTotal              8070384       8070384       8070384       8070384
- MEMORY| MemFree               1463328       1463328       1463328       1463328
- MEMORY| Buffers                870024        870024        870024        870024
- MEMORY| Cached                3864964       3864964       3864964       3864964
- MEMORY| Slab                   674124        674124        674124        674124
- MEMORY| SReclaimable           635132        635132        635132        635132
- MEMORY| MemLikelyFree         6833448       6833448       6833448       6833448
-
-
- *** Fundamental physical constants (SI units) ***
-
- *** Literature: B. J. Mohr and B. N. Taylor,
- ***             CODATA recommended values of the fundamental physical
- ***             constants: 2006, Web Version 5.1
- ***             http://physics.nist.gov/constants
-
- Speed of light in vacuum [m/s]                             2.99792458000000E+08
- Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
- Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
- Planck constant (h) [J*s]                                  6.62606896000000E-34
- Planck constant (h-bar) [J*s]                              1.05457162825177E-34
- Elementary charge [C]                                      1.60217648700000E-19
- Electron mass [kg]                                         9.10938215000000E-31
- Electron g factor [ ]                                     -2.00231930436220E+00
- Proton mass [kg]                                           1.67262163700000E-27
- Fine-structure constant                                    7.29735253760000E-03
- Rydberg constant [1/m]                                     1.09737315685270E+07
- Avogadro constant [1/mol]                                  6.02214179000000E+23
- Boltzmann constant [J/K]                                   1.38065040000000E-23
- Atomic mass unit [kg]                                      1.66053878200000E-27
- Bohr radius [m]                                            5.29177208590000E-11
-
- *** Conversion factors ***
-
- [u] -> [a.u.]                                              1.82288848426455E+03
- [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
- [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
- [a.u.] -> [s]                                              2.41888432650478E-17
- [a.u.] -> [fs]                                             2.41888432650478E-02
- [a.u.] -> [J]                                              4.35974393937059E-18
- [a.u.] -> [N]                                              8.23872205491840E-08
- [a.u.] -> [K]                                              3.15774647902944E+05
- [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
- [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
- [a.u.] -> [Pa]                                             2.94210107994716E+13
- [a.u.] -> [bar]                                            2.94210107994716E+08
- [a.u.] -> [atm]                                            2.90362800883016E+08
- [a.u.] -> [eV]                                             2.72113838565563E+01
- [a.u.] -> [Hz]                                             6.57968392072181E+15
- [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
- [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
- 
-
- CELL_TOP| Volume [angstrom^3]:                                          160.165
- CELL_TOP| Vector a [angstrom     5.431     0.000     0.000    |a| =       5.431
- CELL_TOP| Vector b [angstrom     0.000     5.431     0.000    |b| =       5.431
- CELL_TOP| Vector c [angstrom     0.000     0.000     5.431    |c| =       5.431
- CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
- CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
- CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
- CELL_TOP| Numerically orthorhombic:                                         YES
-
- GENERATE|  Preliminary Number of Bonds generated:                             0
- GENERATE|  Achieved consistency in connectivity generation.
-
- CELL| Volume [angstrom^3]:                                              160.165
- CELL| Vector a [angstrom]:       5.431     0.000     0.000    |a| =       5.431
- CELL| Vector b [angstrom]:       0.000     5.431     0.000    |b| =       5.431
- CELL| Vector c [angstrom]:       0.000     0.000     5.431    |c| =       5.431
- CELL| Angle (b,c), alpha [degree]:                                       90.000
- CELL| Angle (a,c), beta  [degree]:                                       90.000
- CELL| Angle (a,b), gamma [degree]:                                       90.000
- CELL| Numerically orthorhombic:                                             YES
-
- CELL_REF| Volume [angstrom^3]:                                          160.165
- CELL_REF| Vector a [angstrom     5.431     0.000     0.000    |a| =       5.431
- CELL_REF| Vector b [angstrom     0.000     5.431     0.000    |b| =       5.431
- CELL_REF| Vector c [angstrom     0.000     0.000     5.431    |c| =       5.431
- CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
- CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
- CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
- CELL_REF| Numerically orthorhombic:                                         YES
-
- *******************************************************************************
- *******************************************************************************
- **                                                                           **
- **     #####                         ##              ##                      **
- **    ##   ##            ##          ##              ##                      **
- **   ##     ##                       ##            ######                    **
- **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
- **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
- **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
- **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
- **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
- **           ##                                                    ##        **
- **                                                                           **
- **                                                ... make the atoms dance   **
- **                                                                           **
- **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
- **                                                                           **
- *******************************************************************************
-
- DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
- DFT| Multiplicity                                                             1
- DFT| Number of spin states                                                    1
- DFT| Charge                                                                   0
- DFT| Self-interaction correction (SIC)                                       NO
- DFT| Cutoffs: density                                              1.000000E-10
- DFT|          gradient                                             1.000000E-10
- DFT|          tau                                                  1.000000E-10
- DFT|          cutoff_smoothing_range                               0.000000E+00
- DFT| XC density smoothing                                                  NONE
- DFT| XC derivatives                                                          PW
- FUNCTIONAL| ROUTINE=NEW
- FUNCTIONAL| PADE:
- FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
-
- QS| Method:                                                                 GPW
- QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
- QS| Number of grid levels:                                                    4
- QS| Density cutoff [a.u.]:                                                150.0
- QS| Multi grid cutoff [a.u.]: 1) grid level                               150.0
- QS|                           2) grid level                                50.0
- QS|                           3) grid level                                16.7
- QS|                           4) grid level                                 5.6
- QS| Grid level progression factor:                                          3.0
- QS| Relative density cutoff [a.u.]:                                        30.0
- QS| Consistent realspace mapping and integration 
- QS| Interaction thresholds: eps_pgf_orb:                                1.0E-05
- QS|                         eps_filter_matrix:                          0.0E+00
- QS|                         eps_core_charge:                            1.0E-12
- QS|                         eps_rho_gspace:                             1.0E-10
- QS|                         eps_rho_rspace:                             1.0E-10
- QS|                         eps_gvg_rspace:                             1.0E-05
- QS|                         eps_ppl:                                    1.0E-02
- QS|                         eps_ppnl:                                   1.0E-07
-
-
- ATOMIC KIND INFORMATION
-
-  1. Atomic kind: Si                                    Number of atoms:       8
-
-     Orbital Basis Set                                             DZVP-GTH-PADE
-
-       Number of orbital shell sets:                                           2
-       Number of orbital shells:                                               5
-       Number of primitive Cartesian functions:                                5
-       Number of Cartesian basis functions:                                   14
-       Number of spherical basis functions:                                   13
-       Norm type:                                                              2
-
-       Normalised Cartesian orbitals:
-
-                        Set   Shell   Orbital            Exponent    Coefficient
-
-                          1       1    3s                1.203242       0.269412
-                                                         0.468841      -0.102290
-                                                         0.167986      -0.147195
-                                                         0.057562      -0.015996
-
-                          1       2    4s                1.203242       0.000000
-                                                         0.468841       0.000000
-                                                         0.167986       0.000000
-                                                         0.057562       0.083755
-
-                          1       3    4px               1.203242       0.085242
-                                                         0.468841      -0.143473
-                                                         0.167986      -0.083408
-                                                         0.057562      -0.014565
-                          1       3    4py               1.203242       0.085242
-                                                         0.468841      -0.143473
-                                                         0.167986      -0.083408
-                                                         0.057562      -0.014565
-                          1       3    4pz               1.203242       0.085242
-                                                         0.468841      -0.143473
-                                                         0.167986      -0.083408
-                                                         0.057562      -0.014565
-
-                          1       4    5px               1.203242       0.000000
-                                                         0.468841       0.000000
-                                                         0.167986       0.000000
-                                                         0.057562       0.040189
-                          1       4    5py               1.203242       0.000000
-                                                         0.468841       0.000000
-                                                         0.167986       0.000000
-                                                         0.057562       0.040189
-                          1       4    5pz               1.203242       0.000000
-                                                         0.468841       0.000000
-                                                         0.167986       0.000000
-                                                         0.057562       0.040189
-
-                          2       1    3dx2              0.450000       0.406941
-                          2       1    3dxy              0.450000       0.704842
-                          2       1    3dxz              0.450000       0.704842
-                          2       1    3dy2              0.450000       0.406941
-                          2       1    3dyz              0.450000       0.704842
-                          2       1    3dz2              0.450000       0.406941
-
-     Potential information for                                       GTH-PADE-q4
-
-       Description:                       Goedecker-Teter-Hutter pseudopotential
-                                           Goedecker et al., PRB 54, 1703 (1996)
-                                          Hartwigsen et al., PRB 58, 3641 (1998)
-                                                      Krack, TCA 114, 145 (2005)
-
-       Gaussian exponent of the core charge distribution:               2.582645
-       Electronic configuration (s p d ...):                               2   2
-
-       Parameters of the local part of the GTH pseudopotential:
-
-                          rloc        C1          C2          C3          C4
-                        0.440000   -7.336103
-
-       Parameters of the non-local part of the GTH pseudopotential:
-
-                   l      r(l)      h(i,j,l)
-
-                   0    0.422738    5.906928   -1.261894
-                                   -1.261894    3.258196
-                   1    0.484278    2.727013
-
-
- MOLECULE KIND INFORMATION
-
-
- All atoms are their own molecule, skipping detailed information
-
-
- TOTAL NUMBERS AND MAXIMUM NUMBERS
-
-  Total number of            - Atomic kinds:                                   1
-                             - Atoms:                                          8
-                             - Shell sets:                                    16
-                             - Shells:                                        40
-                             - Primitive Cartesian functions:                 40
-                             - Cartesian basis functions:                    112
-                             - Spherical basis functions:                    104
-
-  Maximum angular momentum of- Orbital basis functions:                        2
-                             - Local part of the GTH pseudopotential:          0
-                             - Non-local part of the GTH pseudopotential:      2
-
-
- MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom
-
-  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass
-
-       1     1 Si  14    0.000000    0.000000    0.000000      4.00      28.0855
-       2     1 Si  14    0.000000    2.715349    2.715349      4.00      28.0855
-       3     1 Si  14    2.715349    2.715349    0.000000      4.00      28.0855
-       4     1 Si  14    2.715349    0.000000    2.715349      4.00      28.0855
-       5     1 Si  14    4.073023    1.357674    4.073023      4.00      28.0855
-       6     1 Si  14    1.357674    1.357674    1.357674      4.00      28.0855
-       7     1 Si  14    1.357674    4.073023    4.073023      4.00      28.0855
-       8     1 Si  14    4.073023    4.073023    1.357674      4.00      28.0855
-
-
-
-
- SCF PARAMETERS         Density guess:                                    ATOMIC
-                        --------------------------------------------------------
-                        max_scf:                                             300
-                        max_scf_history:                                       0
-                        max_diis:                                              4
-                        --------------------------------------------------------
-                        eps_scf:                                        1.00E-07
-                        eps_scf_history:                                0.00E+00
-                        eps_diis:                                       1.00E-01
-                        eps_eigval:                                     1.00E-05
-                        --------------------------------------------------------
-                        level_shift [a.u.]:                                 0.00
-                        --------------------------------------------------------
-                        Mixing method:                            BROYDEN_MIXING
-                                                charge density mixing in g-space
-                        --------------------------------------------------------
-                        No outer SCF
-
- PW_GRID| Information for grid number                                          1
- PW_GRID| Cutoff [a.u.]                                                    150.0
- PW_GRID| spherical cutoff:                                                   NO
- PW_GRID|   Bounds   1            -30      29                Points:          60
- PW_GRID|   Bounds   2            -30      29                Points:          60
- PW_GRID|   Bounds   3            -30      29                Points:          60
- PW_GRID| Volume element (a.u.^3)  0.5004E-02     Volume (a.u.^3)      1080.8451
- PW_GRID| Grid span                                                    FULLSPACE
-
- PW_GRID| Information for grid number                                          2
- PW_GRID| Cutoff [a.u.]                                                     50.0
- PW_GRID| spherical cutoff:                                                   NO
- PW_GRID|   Bounds   1            -18      17                Points:          36
- PW_GRID|   Bounds   2            -18      17                Points:          36
- PW_GRID|   Bounds   3            -18      17                Points:          36
- PW_GRID| Volume element (a.u.^3)  0.2317E-01     Volume (a.u.^3)      1080.8451
- PW_GRID| Grid span                                                    FULLSPACE
-
- PW_GRID| Information for grid number                                          3
- PW_GRID| Cutoff [a.u.]                                                     16.7
- PW_GRID| spherical cutoff:                                                   NO
- PW_GRID|   Bounds   1            -10       9                Points:          20
- PW_GRID|   Bounds   2            -10       9                Points:          20
- PW_GRID|   Bounds   3            -10       9                Points:          20
- PW_GRID| Volume element (a.u.^3)  0.1351         Volume (a.u.^3)      1080.8451
- PW_GRID| Grid span                                                    FULLSPACE
-
- PW_GRID| Information for grid number                                          4
- PW_GRID| Cutoff [a.u.]                                                      5.6
- PW_GRID| spherical cutoff:                                                   NO
- PW_GRID|   Bounds   1             -6       5                Points:          12
- PW_GRID|   Bounds   2             -6       5                Points:          12
- PW_GRID|   Bounds   3             -6       5                Points:          12
- PW_GRID| Volume element (a.u.^3)  0.6255         Volume (a.u.^3)      1080.8451
- PW_GRID| Grid span                                                    FULLSPACE
-
- POISSON| Solver                                                        PERIODIC
- POISSON| Periodicity                                                        XYZ
-
- RS_GRID| Information for grid number                                          1
- RS_GRID|   Bounds   1            -30      29                Points:          60
- RS_GRID|   Bounds   2            -30      29                Points:          60
- RS_GRID|   Bounds   3            -30      29                Points:          60
-
- RS_GRID| Information for grid number                                          2
- RS_GRID|   Bounds   1            -18      17                Points:          36
- RS_GRID|   Bounds   2            -18      17                Points:          36
- RS_GRID|   Bounds   3            -18      17                Points:          36
-
- RS_GRID| Information for grid number                                          3
- RS_GRID|   Bounds   1            -10       9                Points:          20
- RS_GRID|   Bounds   2            -10       9                Points:          20
- RS_GRID|   Bounds   3            -10       9                Points:          20
-
- RS_GRID| Information for grid number                                          4
- RS_GRID|   Bounds   1             -6       5                Points:          12
- RS_GRID|   Bounds   2             -6       5                Points:          12
- RS_GRID|   Bounds   3             -6       5                Points:          12
-
- DISTRIBUTION OF THE PARTICLES (ROWS)
-              Process row      Number of particles         Number of matrix rows
-                        0                        8                            -1
-                      Sum                        8                            -1
-
- DISTRIBUTION OF THE PARTICLES (COLUMNS)
-              Process col      Number of particles      Number of matrix columns
-                        0                        8                            -1
-                      Sum                        8                            -1
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                               2952
-              Total number of matrix elements:                            498888
-              Average number of particle pairs:                             2952
-              Maximum number of particle pairs:                             2952
-              Average number of matrix element:                           498888
-              Maximum number of matrix elements:                          498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                     36
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                               36
-              Maximum number of blocks per CPU:                               36
-              Average number of matrix elements per CPU:                    6094
-              Maximum number of matrix elements per CPU:                    6094
-
- Number of electrons:                                                         32
- Number of occupied orbitals:                                                 16
- Number of molecular orbitals:                                                16
-
- Number of orbital functions:                                                104
- Number of independent orbital functions:                                    104
-
- Extrapolation method: initial_guess
-
- Atomic guess: The first density matrix is obtained in terms of atomic orbitals
-               and electronic configurations assigned to each atomic kind
-
- Guess for atomic kind: Si
-
- Electronic structure
-    Total number of core electrons                                         10.00
-    Total number of valence electrons                                       4.00
-    Total number of electrons                                              14.00
-    Multiplicity                                                   not specified
-    S   [  2.00  2.00] 2.00
-    P   [  6.00] 2.00
-
-
- *******************************************************************************
-                  Iteration          Convergence                     Energy [au]
- *******************************************************************************
-                          1        0.191310                      -3.618313869735
-                          2        0.731569E-01                  -3.691159009622
-                          3        0.405574E-02                  -3.699900512584
-                          4        0.328704E-02                  -3.699908407293
-                          5        0.320845E-02                  -3.699909118998
-                          6        0.316809E-02                  -3.699909477757
-                          7        0.331859E-05                  -3.699923449535
-                          8        0.110258E-06                  -3.699923449550
-
- Energy components [Hartree]           Total Energy ::           -3.699923449550
-                                        Band Energy ::           -1.012729790251
-                                     Kinetic Energy ::            1.397012768229
-                                   Potential Energy ::           -5.096936217779
-                                      Virial (-V/T) ::            3.648453567279
-                                        Core Energy ::           -5.703543362687
-                                          XC Energy ::           -0.980691562795
-                                     Coulomb Energy ::            2.984311475932
-                       Total Pseudopotential Energy ::           -7.145739758818
-                       Local Pseudopotential Energy ::           -7.987908627736
-                    Nonlocal Pseudopotential Energy ::            0.842168868918
-                                        Confinement ::            0.451836279031
-
- Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]
-
-                       1     0          2.000      -0.378230          -10.292155
-
-                       1     1          2.000      -0.128135           -3.486734
-
- Re-scaling the density matrix to get the right number of electrons
-                  # Electrons              Trace(P)               Scaling factor
-                           32                31.129                        1.028
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                   32.0000000000
-  Electronic density on regular grids:        -31.9999999982        0.0000000018
-  Core density on regular grids:               31.9999999939       -0.0000000061
-  Total charge density on r-space grids:       -0.0000000043
-  Total charge density g-space grids:          -0.0000000043
-
-     1 NoMix/Diag. 0.40E+00    0.8     0.75558724       -32.2320848878 -3.22E+01
-
-  Trace(PS):                                   32.0000000000
-  Electronic density on regular grids:        -31.9999999956        0.0000000044
-  Core density on regular grids:               31.9999999939       -0.0000000061
-  Total charge density on r-space grids:       -0.0000000017
-  Total charge density g-space grids:          -0.0000000017
-
-     2 Broy./Diag. 0.40E+00    1.4     0.05667976       -31.1418135481  1.09E+00
-
-  Trace(PS):                                   32.0000000000
-  Electronic density on regular grids:        -31.9999999907        0.0000000093
-  Core density on regular grids:               31.9999999939       -0.0000000061
-  Total charge density on r-space grids:        0.0000000033
-  Total charge density g-space grids:           0.0000000033
-
-     3 Broy./Diag. 0.40E+00    1.3     0.09691469       -31.1974003416 -5.56E-02
-
-  Trace(PS):                                   32.0000000000
-  Electronic density on regular grids:        -31.9999999897        0.0000000103
-  Core density on regular grids:               31.9999999939       -0.0000000061
-  Total charge density on r-space grids:        0.0000000042
-  Total charge density g-space grids:           0.0000000042
-
-     4 Broy./Diag. 0.40E+00    1.4     0.00245608       -31.3378474040 -1.40E-01
-
-  Trace(PS):                                   32.0000000000
-  Electronic density on regular grids:        -31.9999999888        0.0000000112
-  Core density on regular grids:               31.9999999939       -0.0000000061
-  Total charge density on r-space grids:        0.0000000051
-  Total charge density g-space grids:           0.0000000051
-
-     5 Broy./Diag. 0.40E+00    1.4     0.00235460       -31.3009654398  3.69E-02
-
-  Trace(PS):                                   32.0000000000
-  Electronic density on regular grids:        -31.9999999888        0.0000000112
-  Core density on regular grids:               31.9999999939       -0.0000000061
-  Total charge density on r-space grids:        0.0000000051
-  Total charge density g-space grids:           0.0000000051
-
-     6 Broy./Diag. 0.40E+00    1.4     0.00007565       -31.2972158934  3.75E-03
-
-  Trace(PS):                                   32.0000000000
-  Electronic density on regular grids:        -31.9999999889        0.0000000111
-  Core density on regular grids:               31.9999999939       -0.0000000061
-  Total charge density on r-space grids:        0.0000000050
-  Total charge density g-space grids:           0.0000000050
-
-     7 Broy./Diag. 0.40E+00    1.4     0.00009004       -31.2977293749 -5.13E-04
-
-  Trace(PS):                                   32.0000000000
-  Electronic density on regular grids:        -31.9999999889        0.0000000111
-  Core density on regular grids:               31.9999999939       -0.0000000061
-  Total charge density on r-space grids:        0.0000000051
-  Total charge density g-space grids:           0.0000000051
-
-     8 Broy./Diag. 0.40E+00    1.4     0.00000186       -31.2978454163 -1.16E-04
-
-  Trace(PS):                                   32.0000000000
-  Electronic density on regular grids:        -31.9999999889        0.0000000111
-  Core density on regular grids:               31.9999999939       -0.0000000061
-  Total charge density on r-space grids:        0.0000000051
-  Total charge density g-space grids:           0.0000000051
-
-     9 Broy./Diag. 0.40E+00    1.4     0.00000252       -31.2978835492 -3.81E-05
-
-  Trace(PS):                                   32.0000000000
-  Electronic density on regular grids:        -31.9999999889        0.0000000111
-  Core density on regular grids:               31.9999999939       -0.0000000061
-  Total charge density on r-space grids:        0.0000000051
-  Total charge density g-space grids:           0.0000000051
-
-    10 Broy./Diag. 0.40E+00    1.4     5.6405E-09       -31.2978852054 -1.66E-06
-
-  *** SCF run converged in    10 steps ***
-
-
-  Electronic density on regular grids:        -31.9999999889        0.0000000111
-  Core density on regular grids:               31.9999999939       -0.0000000061
-  Total charge density on r-space grids:        0.0000000051
-  Total charge density g-space grids:           0.0000000051
-
-  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.                0.21
- MP_Allreduce          171         0.000                 42.               37.27
- MP_Sync                 4         0.000
- MP_Alltoall           183         0.000              15743.            10992.20
- MP_Wait               264         0.000
- MP_ISend               88         0.001              13472.             1474.84
- MP_IRecv               88         0.000              13472.            12454.02
- 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   16.366   16.366
- qs_forces                            1  2.0    0.000    0.000   16.261   16.261
- qs_energies_scf                      1  3.0    0.000    0.000   14.562   14.562
- scf_env_do_scf                       1  4.0    0.000    0.000   13.643   13.643
- scf_env_do_scf_inner_loop           10  5.0    0.001    0.001   13.643   13.643
- rebuild_ks_matrix                   11  6.7    0.000    0.000    8.995    8.995
- qs_ks_build_kohn_sham_matrix        11  7.7    0.001    0.001    8.995    8.995
- sum_up_and_integrate                11  8.7    0.004    0.004    8.711    8.711
- integrate_v_rspace                  11  9.7    8.583    8.583    8.707    8.707
- qs_ks_update_qs_env                 10  6.0    0.000    0.000    7.943    7.943
- qs_rho_update_rho                   11  6.0    0.000    0.000    5.934    5.934
- calculate_rho_elec                  11  7.0    5.683    5.683    5.934    5.934
- qs_ks_update_qs_env_forces           1  3.0    0.000    0.000    1.052    1.052
- build_core_hamiltonian_matrix_       1  3.0    0.000    0.000    0.646    0.646
- init_scf_run                         1  4.0    0.000    0.000    0.592    0.592
- scf_env_initial_rho_setup            1  5.0    0.000    0.000    0.592    0.592
- fft_wrap_pw1pw2                    120  9.8    0.001    0.001    0.547    0.547
- fft_wrap_pw1pw2_150                 54 10.1    0.027    0.027    0.500    0.500
- build_core_ppnl_forces               1  4.0    0.348    0.348    0.348    0.348
- fft3d_s                            121 11.7    0.339    0.339    0.348    0.348
- -------------------------------------------------------------------------------
-
-  **** **** ******  **  PROGRAM ENDED AT                 2016-02-04 10:13:54.586
- ***** ** ***  *** **   PROGRAM RAN ON                       lauri-Lenovo-Z50-70
- **    ****   ******    PROGRAM RAN BY                                     lauri
- ***** **    ** ** **   PROGRAM PROCESS ID                                 30677
-  **** **  *******  **  PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
-                                           ab-base/parsers/cp2k/test/examples