 DBCSR| Multiplication driver                                               XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2020-08-14 06:09:53.115
 ***** ** ***  *** **   PROGRAM STARTED ON                          c026.hpc.xmu
 **    ****   ******    PROGRAM STARTED BY                               ch2_101
 ***** **    ** ** **   PROGRAM PROCESS ID                                 19586
  **** **  *******  **  PROGRAM STARTED IN /data/ch2_101/ybzhuang/project02/prin
                                           t_stress/small_system

 CP2K| version string:                                          CP2K version 6.1
 CP2K| source code revision number:                                    svn:18464
 CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack xsmm libderiv_max_a
 CP2K|            m1=5 libint_max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Sun May 24 15:58:16 CST 2020
 CP2K| Program compiled on                                               login01
 CP2K| Program compiled for                                                local
 CP2K| Data directory path                          /data/ch2_101/ybzhuang/basis
 CP2K| Input file name                                                 input.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                        BASIS_MOLOPT
 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                                                    PROJECT
 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                            28
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             65401984      65401984      65401984      65401984
 MEMORY| MemFree              61249532      61249532      61249532      61249532
 MEMORY| Buffers                130692        130692        130692        130692
 MEMORY| Cached                1878912       1878912       1878912       1878912
 MEMORY| Slab                   248924        248924        248924        248924
 MEMORY| SReclaimable            59404         59404         59404         59404
 MEMORY| MemLikelyFree        63318540      63318540      63318540      63318540


 *** 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]:                                          302.722
 CELL_TOP| Vector a [angstrom     5.038     0.000     0.000    |a| =       5.038
 CELL_TOP| Vector b [angstrom    -2.519     4.363     0.000    |b| =       5.038
 CELL_TOP| Vector c [angstrom     0.000     0.000    13.772    |c| =      13.772
 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]:                                  120.000
 CELL_TOP| Numerically orthorhombic:                                          NO

 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                              302.722
 CELL| Vector a [angstrom]:       5.038     0.000     0.000    |a| =       5.038
 CELL| Vector b [angstrom]:      -2.519     4.363     0.000    |b| =       5.038
 CELL| Vector c [angstrom]:       0.000     0.000    13.772    |c| =      13.772
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                      120.000
 CELL| Numerically orthorhombic:                                              NO

 CELL_REF| Volume [angstrom^3]:                                          302.722
 CELL_REF| Vector a [angstrom     5.038     0.000     0.000    |a| =       5.038
 CELL_REF| Vector b [angstrom    -2.519     4.363     0.000    |b| =       5.038
 CELL_REF| Vector c [angstrom     0.000     0.000    13.772    |c| =      13.772
 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]:                                  120.000
 CELL_REF| Numerically orthorhombic:                                          NO

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2018)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation               UKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    2
 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

 DFT+U| Method                                                          MULLIKEN
 DFT+U| Check atomic kind information for details
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}                             
 vdW POTENTIAL|                                                   Pair Potential
 vdW POTENTIAL|          DFT-D3 (Version 3.1)
 vdW POTENTIAL|          Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
 vdW POTENTIAL|          Zero Damping
 vdW POTENTIAL|          Cutoff Radius [Bohr]:                             20.00
 vdW POTENTIAL|          s6 Scaling Factor:                               1.0000
 vdW POTENTIAL|          sr6 Scaling Factor:                              1.2170
 vdW POTENTIAL|          s8 Scaling Factor:                               0.7220
 vdW POTENTIAL|          Cutoff for CN calculation:                   0.1000E-05

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                200.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               200.0
 QS|                           2) grid level                                66.7
 QS|                           3) grid level                                22.2
 QS|                           4) grid level                                 7.4
 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:                                3.2E-07
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-15
 QS|                         eps_rho_gspace:                             1.0E-13
 QS|                         eps_rho_rspace:                             1.0E-13
 QS|                         eps_gvg_rspace:                             3.2E-07
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   3.2E-09


 ATOMIC KIND INFORMATION

  1. Atomic kind: Fe1                                   Number of atoms:       6

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.424366      -0.545589
                                                         4.825220      -0.832336
                                                         2.198939       0.958990
                                                         0.891661       0.416271
                                                         0.316231       0.012631
                                                         0.103474      -0.013505

                          1       2    3s                8.424366      -0.106056
                                                         4.825220      -0.104587
                                                         2.198939       0.052318
                                                         0.891661      -0.169042
                                                         0.316231       0.061854
                                                         0.103474       0.122891

                          1       3    4s                8.424366      -0.333477
                                                         4.825220      -0.289267
                                                         2.198939      -0.125861
                                                         0.891661      -1.004000
                                                         0.316231       0.780774
                                                         0.103474      -0.187846

                          1       4    3px               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3py               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3pz               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798

                          1       5    4px               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4py               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4pz               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381

                          1       6    4dx2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dxy              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dxz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dy2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dyz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dz2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769

                          1       7    5dx2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dxy              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dxz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dy2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dyz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dz2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964

                          1       8    5fx3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fx2y             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fx2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxy2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxyz             8.424366      -4.419252
                                                         4.825220       2.020120
                                                         2.198939      -2.511108
                                                         0.891661      -1.864883
                                                         0.316231      -0.255438
                                                         0.103474       0.029474
                          1       8    5fxz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fy3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fy2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fyz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fz3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610

     GTH Potential information for                                   GTH-PBE-q16

       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:               3.858025
       Electronic configuration (s p d ...):                           4   6   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.360000    6.756789   -0.228833

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.278263    0.629506    7.913132
                                    7.913132  -10.215810
                   1    0.251383   -7.932133    7.697079
                                    7.697079   -9.107307
                   2    0.222856  -12.385799

     A DFT+U correction is applied to atoms of this atomic kind:
       Angular quantum momentum number L:                                      2
       U(eff) = (U - J) value in [eV]:                                     3.000

  2. Atomic kind: Fe2                                   Number of atoms:       6

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                8.424366      -0.545589
                                                         4.825220      -0.832336
                                                         2.198939       0.958990
                                                         0.891661       0.416271
                                                         0.316231       0.012631
                                                         0.103474      -0.013505

                          1       2    3s                8.424366      -0.106056
                                                         4.825220      -0.104587
                                                         2.198939       0.052318
                                                         0.891661      -0.169042
                                                         0.316231       0.061854
                                                         0.103474       0.122891

                          1       3    4s                8.424366      -0.333477
                                                         4.825220      -0.289267
                                                         2.198939      -0.125861
                                                         0.891661      -1.004000
                                                         0.316231       0.780774
                                                         0.103474      -0.187846

                          1       4    3px               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3py               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798
                          1       4    3pz               8.424366      -1.658234
                                                         4.825220       1.618912
                                                         2.198939       1.969078
                                                         0.891661       0.523780
                                                         0.316231       0.024574
                                                         0.103474      -0.000798

                          1       5    4px               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4py               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381
                          1       5    4pz               8.424366      -0.105249
                                                         4.825220      -0.126123
                                                         2.198939      -0.349657
                                                         0.891661      -0.133470
                                                         0.316231       0.170554
                                                         0.103474       0.054381

                          1       6    4dx2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dxy              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dxz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dy2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769
                          1       6    4dyz              8.424366      13.714895
                                                         4.825220       8.855393
                                                         2.198939       3.669632
                                                         0.891661       0.805411
                                                         0.316231       0.114066
                                                         0.103474       0.004796
                          1       6    4dz2              8.424366       7.918298
                                                         4.825220       5.112663
                                                         2.198939       2.118663
                                                         0.891661       0.465004
                                                         0.316231       0.065856
                                                         0.103474       0.002769

                          1       7    5dx2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dxy              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dxz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dy2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964
                          1       7    5dyz              8.424366      -7.315513
                                                         4.825220      -3.413151
                                                         2.198939      -2.673404
                                                         0.891661      -0.071673
                                                         0.316231       0.143450
                                                         0.103474       0.038042
                          1       7    5dz2              8.424366      -4.223614
                                                         4.825220      -1.970584
                                                         2.198939      -1.543490
                                                         0.891661      -0.041381
                                                         0.316231       0.082821
                                                         0.103474       0.021964

                          1       8    5fx3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fx2y             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fx2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxy2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fxyz             8.424366      -4.419252
                                                         4.825220       2.020120
                                                         2.198939      -2.511108
                                                         0.891661      -1.864883
                                                         0.316231      -0.255438
                                                         0.103474       0.029474
                          1       8    5fxz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fy3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610
                          1       8    5fy2z             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fyz2             8.424366      -2.551456
                                                         4.825220       1.166317
                                                         2.198939      -1.449789
                                                         0.891661      -1.076690
                                                         0.316231      -0.147477
                                                         0.103474       0.017017
                          1       8    5fz3              8.424366      -1.141046
                                                         4.825220       0.521593
                                                         2.198939      -0.648365
                                                         0.891661      -0.481511
                                                         0.316231      -0.065954
                                                         0.103474       0.007610

     GTH Potential information for                                   GTH-PBE-q16

       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:               3.858025
       Electronic configuration (s p d ...):                           4   6   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.360000    6.756789   -0.228833

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.278263    0.629506    7.913132
                                    7.913132  -10.215810
                   1    0.251383   -7.932133    7.697079
                                    7.697079   -9.107307
                   2    0.222856  -12.385799

     A DFT+U correction is applied to atoms of this atomic kind:
       Angular quantum momentum number L:                                      2
       U(eff) = (U - J) value in [eV]:                                     3.000

  3. Atomic kind: O                                     Number of atoms:      18

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       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    2s               10.389228       0.396646
                                                         3.849621       0.208811
                                                         1.388401      -0.301641
                                                         0.496955      -0.274061
                                                         0.162492      -0.033677

                          1       2    3s               10.389228       0.303673
                                                         3.849621       0.240943
                                                         1.388401      -0.313066
                                                         0.496955      -0.043055
                                                         0.162492       0.213991

                          1       3    3px              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3py              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541
                          1       3    3pz              10.389228      -1.530415
                                                         3.849621      -1.371928
                                                         1.388401      -0.761951
                                                         0.496955      -0.253695
                                                         0.162492      -0.035541

                          1       4    4px              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4py              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714
                          1       4    4pz              10.389228      -0.565392
                                                         3.849621      -0.038231
                                                         1.388401      -0.382373
                                                         0.496955       0.179070
                                                         0.162492       0.122714

                          1       5    4dx2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dxy             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dxz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dy2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620
                          1       5    4dyz             10.389228       3.234392
                                                         3.849621       1.162195
                                                         1.388401       2.344229
                                                         0.496955       0.473781
                                                         0.162492       0.011466
                          1       5    4dz2             10.389228       1.867377
                                                         3.849621       0.670994
                                                         1.388401       1.353441
                                                         0.496955       0.273538
                                                         0.162492       0.006620

     GTH Potential information for                                    GTH-PBE-q6

       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:               8.360253
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.244554  -16.667215    2.487311

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.220956   18.337458
                   1    0.211332


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   3
                             - Atoms:                                         30
                             - Shell sets:                                    30
                             - Shells:                                       186
                             - Primitive Cartesian functions:                162
                             - Cartesian basis functions:                    624
                             - Spherical basis functions:                    546

  Maximum angular momentum of- Orbital basis functions:                        3
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      3


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Fe  26    0.000000    0.000000    1.992808     16.00      55.8450
       2     2 Fe  26    0.000000    0.000000    8.878808     16.00      55.8450
       3     1 Fe  26    0.000000    0.000000   11.779192     16.00      55.8450
       4     2 Fe  26    0.000000    0.000000    4.893192     16.00      55.8450
       5     1 Fe  26    2.519000    1.454345    6.583475     16.00      55.8450
       6     2 Fe  26    2.519000    1.454345   13.469475     16.00      55.8450
       7     1 Fe  26    2.519000    1.454345    2.597858     16.00      55.8450
       8     2 Fe  26    2.519000    1.454345    9.483858     16.00      55.8450
       9     1 Fe  26    0.000000    2.908691   11.174142     16.00      55.8450
      10     2 Fe  26    0.000000    2.908691    4.288142     16.00      55.8450
      11     1 Fe  26    0.000000    2.908691    7.188525     16.00      55.8450
      12     2 Fe  26    0.000000    2.908691    0.302525     16.00      55.8450
      13     3 O    8    1.541124    0.000000    3.443000      6.00      15.9994
      14     3 O    8    1.748438    3.028383    3.443000      6.00      15.9994
      15     3 O    8   -0.770562    1.334653    3.443000      6.00      15.9994
      16     3 O    8    0.770562    1.334653   10.329000      6.00      15.9994
      17     3 O    8   -1.748438    3.028383   10.329000      6.00      15.9994
      18     3 O    8    3.496876    0.000000   10.329000      6.00      15.9994
      19     3 O    8    4.060124    1.454345    8.033667      6.00      15.9994
      20     3 O    8    1.748438    0.119693    8.033667      6.00      15.9994
      21     3 O    8    1.748438    2.788998    8.033667      6.00      15.9994
      22     3 O    8    3.289562    2.788998    1.147667      6.00      15.9994
      23     3 O    8    3.289562    0.119693    1.147667      6.00      15.9994
      24     3 O    8    0.977876    1.454345    1.147667      6.00      15.9994
      25     3 O    8    1.541124    2.908691   12.624333      6.00      15.9994
      26     3 O    8   -0.770562    1.574038   12.624333      6.00      15.9994
      27     3 O    8   -0.770562    4.243343   12.624333      6.00      15.9994
      28     3 O    8    0.770562    4.243343    5.738333      6.00      15.9994
      29     3 O    8    0.770562    1.574038    5.738333      6.00      15.9994
      30     3 O    8   -1.541124    2.908691    5.738333      6.00      15.9994




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                               1
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        3.00E-07
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    28 processors
 PW_GRID| Real space group dimensions                                    28    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    200.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -32      31                Points:          64
 PW_GRID|   Bounds   2            -32      31                Points:          64
 PW_GRID|   Bounds   3            -90      89                Points:         180
 PW_GRID| Volume element (a.u.^3)  0.2771E-02     Volume (a.u.^3)      2042.8693
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            26331.4       26368       26304
 PW_GRID|   G-Rays                                 411.4         412         411
 PW_GRID|   Real Space Points                    26331.4       34560       23040

 PW_GRID| Information for grid number                                          2
 PW_GRID| Grid distributed over                                    28 processors
 PW_GRID| Real space group dimensions                                    28    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     66.7
 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            -48      47                Points:          96
 PW_GRID| Volume element (a.u.^3)  0.1642E-01     Volume (a.u.^3)      2042.8693
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4443.4        4680        4212
 PW_GRID|   G-Rays                                 123.4         130         117
 PW_GRID|   Real Space Points                     4443.4        6912        3456

 PW_GRID| Information for grid number                                          3
 PW_GRID| Grid distributed over                                    28 processors
 PW_GRID| Real space group dimensions                                     2   14
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     22.2
 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            -30      29                Points:          60
 PW_GRID| Volume element (a.u.^3)  0.5911E-01     Volume (a.u.^3)      2042.8693
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1234.3        1320        1176
 PW_GRID|   G-Rays                                  51.4          55          49
 PW_GRID|   Real Space Points                     1234.3        1440         720

 PW_GRID| Information for grid number                                          4
 PW_GRID| Grid distributed over                                    28 processors
 PW_GRID| Real space group dimensions                                     2   14
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      7.4
 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            -16      15                Points:          32
 PW_GRID| Volume element (a.u.^3)  0.4433         Volume (a.u.^3)      2042.8693
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              164.6         216         108
 PW_GRID|   G-Rays                                  13.7          18           9
 PW_GRID|   Real Space Points                      164.6         192           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -32      31                Points:          64
 RS_GRID|   Bounds   2            -32      31                Points:          64
 RS_GRID|   Bounds   3            -90      89                Points:         180
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 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            -48      47                Points:          96
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -30      29                Points:          60
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 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            -16      15                Points:          32
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Spin 1

 Number of electrons:                                                        150
 Number of occupied orbitals:                                                150
 Number of molecular orbitals:                                               150

 Spin 2

 Number of electrons:                                                        150
 Number of occupied orbitals:                                                150
 Number of molecular orbitals:                                               150

 Number of orbital functions:                                                546
 Number of independent orbital functions:                                    546

 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: Fe1

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                      13.00
    Total number of electrons                                              23.00
    Multiplicity                                                          sextet
    Alpha Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      5.00
    Beta Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      0.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         2.54209                    -120.150614842433
                          2         1.43784                    -120.903351751461
                          3        0.736235E-01                -120.985109878427
                          4        0.120693E-01                -120.985393690991
                          5        0.262156E-02                -120.985401118823
                          6        0.157468E-02                -120.985401426562
                          7        0.698268E-04                -120.985401612034
                          8        0.487778E-04                -120.985401612190
                          9        0.441372E-04                -120.985401612211
                         10        0.115128E-05                -120.985401612298
                         11        0.585531E-06                -120.985401612298

 Energy components [Hartree]           Total Energy ::         -120.985401612298
                                        Band Energy ::          -39.640843232782
                                     Kinetic Energy ::           64.276269679946
                                   Potential Energy ::         -185.261671292244
                                      Virial (-V/T) ::            2.882271672185
                                        Core Energy ::         -194.271167227349
                                          XC Energy ::          -11.804081492160
                                     Coulomb Energy ::           85.089847107212
                       Total Pseudopotential Energy ::         -258.570236844263
                       Local Pseudopotential Energy ::         -236.048731410826
                    Nonlocal Pseudopotential Energy ::          -22.521505433437
                                        Confinement ::            0.227999369674

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -5.019588   -136.589933
                       1     beta  0          1.000      -4.775625   -129.951372

                       1    alpha  1          3.000      -3.674975   -100.001167
                       1     beta  1          3.000      -3.438324    -93.561566

                       1    alpha  2          5.000      -1.701146    -46.290539
                       1     beta  2          0.000      -1.485400    -40.419800


 Total Electron Density at R=0:                                         0.000188

 Guess for atomic kind: Fe2

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                      13.00
    Total number of electrons                                              23.00
    Multiplicity                                                          sextet
    Alpha Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      0.00
    Beta Electrons
    S   [  1.00  1.00] 1.00
    P   [  3.00] 3.00
    D      5.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         2.54209                    -120.150614842433
                          2         1.43784                    -120.903351751461
                          3        0.736235E-01                -120.985109878427
                          4        0.120693E-01                -120.985393690991
                          5        0.262156E-02                -120.985401118823
                          6        0.157468E-02                -120.985401426562
                          7        0.698268E-04                -120.985401612034
                          8        0.487778E-04                -120.985401612190
                          9        0.441372E-04                -120.985401612210
                         10        0.115128E-05                -120.985401612297
                         11        0.585535E-06                -120.985401612298

 Energy components [Hartree]           Total Energy ::         -120.985401612298
                                        Band Energy ::          -39.640843232767
                                     Kinetic Energy ::           64.276269679939
                                   Potential Energy ::         -185.261671292237
                                      Virial (-V/T) ::            2.882271672185
                                        Core Energy ::         -194.271167227344
                                          XC Energy ::          -11.804081492159
                                     Coulomb Energy ::           85.089847107206
                       Total Pseudopotential Energy ::         -258.570236844251
                       Local Pseudopotential Energy ::         -236.048731410817
                    Nonlocal Pseudopotential Energy ::          -22.521505433434
                                        Confinement ::            0.227999369674

 Orbital energies  State     Spin  L     Occupation   Energy[a.u.]    Energy[eV]

                       1    alpha  0          1.000      -4.775625   -129.951372
                       1     beta  0          1.000      -5.019588   -136.589933

                       1    alpha  1          3.000      -3.438324    -93.561566
                       1     beta  1          3.000      -3.674975   -100.001167

                       1    alpha  2          0.000      -1.485400    -40.419800
                       1     beta  2          5.000      -1.701146    -46.290539


 Total Electron Density at R=0:                                         0.000188

 Guess for atomic kind: O

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                               8.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00
    P      4.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.67054                     -14.836051221656
                          2         2.12470                     -14.897900780399
                          3        0.100150                     -15.654295189160
                          4        0.189307E-01                 -15.655828842238
                          5        0.464435E-02                 -15.655882433232
                          6        0.259395E-02                 -15.655884790195
                          7        0.516014E-04                 -15.655885857622
                          8        0.157374E-05                 -15.655885858066
                          9        0.783512E-06                 -15.655885858066

 Energy components [Hartree]           Total Energy ::          -15.655885858066
                                        Band Energy ::           -2.983129541149
                                     Kinetic Energy ::           11.754767937471
                                   Potential Energy ::          -27.410653795537
                                      Virial (-V/T) ::            2.331875366774
                                        Core Energy ::          -26.153524299614
                                          XC Energy ::           -3.157392735430
                                     Coulomb Energy ::           13.655031176977
                       Total Pseudopotential Energy ::          -37.943031004163
                       Local Pseudopotential Energy ::          -39.220423834999
                    Nonlocal Pseudopotential Energy ::            1.277392830837
                                        Confinement ::            0.347387670777

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.861523          -23.443221

                       1     1          4.000      -0.315021           -8.572160


 Total Electron Density at R=0:                                         0.000093

 Spin 1
 Re-scaling the density matrix to get the right number of electrons for spin 1
                  # Electrons              Trace(P)               Scaling factor
                          150               131.956                        1.137

 Spin 2
 Re-scaling the density matrix to get the right number of electrons for spin 2
                  # Electrons              Trace(P)               Scaling factor
                          150               131.956                        1.137


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.10000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

 *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative ***
 *** possibly due to unphysical Mulliken charges. Check your input, if    ***
 *** this warning persists or try a different method!                     ***

     1 OT DIIS     0.80E-01    1.8     0.02028625     -1761.4177347284 -1.76E+03

  Leaving inner SCF loop after reaching     1 steps.


  Electronic density on regular grids:       -299.9999999986        0.0000000014
  Core density on regular grids:              300.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000014
  Total charge density g-space grids:           0.0000000014

  Overlap energy of the core charge distribution:               0.00000000000003
  Self energy of the core charge distribution:              -3154.68061722574021
  Core Hamiltonian energy:                                    935.66202309714276
  Hartree energy:                                             690.69767703020932
  Exchange-correlation energy:                               -232.91317595479714
  Dispersion energy:                                           -0.14404267231287

  DFT+U energy:                                                -0.03959900290022

  Total energy:                                             -1761.41773472839827

 *** SCF run converged in    47 steps ***


  Integrated absolute spin density  :                              58.8663280160
  Ideal and single determinant S**2 :                    0.000000      29.993294

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Fe       1         9.198415     4.240345     2.561240     4.958071
       2     Fe       2         4.240344     9.198416     2.561240    -4.958072
       3     Fe       1         9.198415     4.240345     2.561240     4.958071
       4     Fe       2         4.240344     9.198416     2.561240    -4.958072
       5     Fe       1         9.198399     4.240321     2.561279     4.958078
       6     Fe       2         4.240321     9.198399     2.561280    -4.958079
       7     Fe       1         9.198413     4.240337     2.561250     4.958076
       8     Fe       2         4.240336     9.198413     2.561251    -4.958077
       9     Fe       1         9.198413     4.240337     2.561250     4.958076
      10     Fe       2         4.240336     9.198413     2.561251    -4.958077
      11     Fe       1         9.198399     4.240321     2.561279     4.958078
      12     Fe       2         4.240321     9.198399     2.561280    -4.958079
      13     O        3         3.853738     3.853757    -1.707495    -0.000019
      14     O        3         3.853764     3.853764    -1.707528     0.000000
      15     O        3         3.853757     3.853738    -1.707495     0.000019
      16     O        3         3.853764     3.853764    -1.707528     0.000000
      17     O        3         3.853757     3.853738    -1.707495     0.000019
      18     O        3         3.853738     3.853757    -1.707495    -0.000019
      19     O        3         3.853736     3.853756    -1.707492    -0.000019
      20     O        3         3.853764     3.853763    -1.707528     0.000001
      21     O        3         3.853755     3.853737    -1.707492     0.000017
      22     O        3         3.853764     3.853764    -1.707528    -0.000000
      23     O        3         3.853756     3.853736    -1.707492     0.000020
      24     O        3         3.853738     3.853755    -1.707492    -0.000017
      25     O        3         3.853738     3.853755    -1.707492    -0.000017
      26     O        3         3.853764     3.853764    -1.707528    -0.000000
      27     O        3         3.853756     3.853736    -1.707492     0.000020
      28     O        3         3.853764     3.853763    -1.707528     0.000001
      29     O        3         3.853755     3.853737    -1.707492     0.000017
      30     O        3         3.853736     3.853756    -1.707492    -0.000019
 # Total charge and spin      150.000000   150.000000     0.000000    -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Fe     1      16.000   10.314   5.463            4.851      0.223
      2       Fe     2      16.000    5.463  10.314           -4.851      0.223
      3       Fe     1      16.000   10.314   5.463            4.851      0.223
      4       Fe     2      16.000    5.463  10.314           -4.851      0.223
      5       Fe     1      16.000   10.314   5.463            4.851      0.223
      6       Fe     2      16.000    5.463  10.314           -4.851      0.223
      7       Fe     1      16.000   10.314   5.463            4.851      0.223
      8       Fe     2      16.000    5.463  10.314           -4.851      0.223
      9       Fe     1      16.000   10.314   5.463            4.851      0.223
     10       Fe     2      16.000    5.463  10.314           -4.851      0.223
     11       Fe     1      16.000   10.314   5.463            4.851      0.223
     12       Fe     2      16.000    5.463  10.314           -4.851      0.223
     13       O      3       6.000    3.074   3.074           -0.000     -0.148
     14       O      3       6.000    3.074   3.074            0.000     -0.148
     15       O      3       6.000    3.074   3.074            0.000     -0.148
     16       O      3       6.000    3.074   3.074            0.000     -0.148
     17       O      3       6.000    3.074   3.074            0.000     -0.148
     18       O      3       6.000    3.074   3.074           -0.000     -0.148
     19       O      3       6.000    3.074   3.074           -0.000     -0.148
     20       O      3       6.000    3.074   3.074            0.000     -0.148
     21       O      3       6.000    3.074   3.074            0.000     -0.148
     22       O      3       6.000    3.074   3.074           -0.000     -0.148
     23       O      3       6.000    3.074   3.074            0.000     -0.148
     24       O      3       6.000    3.074   3.074           -0.000     -0.148
     25       O      3       6.000    3.074   3.074           -0.000     -0.148
     26       O      3       6.000    3.074   3.074           -0.000     -0.148
     27       O      3       6.000    3.074   3.074            0.000     -0.148
     28       O      3       6.000    3.074   3.074            0.000     -0.148
     29       O      3       6.000    3.074   3.074            0.000     -0.148
     30       O      3       6.000    3.074   3.074           -0.000     -0.148

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative ***
 *** possibly due to unphysical Mulliken charges. Check your input, if    ***
 *** this warning persists or try a different method!                     ***


 *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative ***
 *** possibly due to unphysical Mulliken charges. Check your input, if    ***
 *** this warning persists or try a different method!                     ***


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -1766.225653832774242


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Fe          0.00021561     0.00034116     0.00317438
      2      2      Fe         -0.00021697    -0.00027978     0.00317440
      3      1      Fe         -0.00017983    -0.00032126    -0.00315870
      4      2      Fe          0.00018114     0.00029976    -0.00315876
      5      1      Fe          0.00017702     0.00029234     0.00344790
      6      2      Fe         -0.00019383    -0.00022206     0.00344792
      7      1      Fe         -0.00015795    -0.00026945    -0.00342977
      8      2      Fe          0.00014710     0.00025482    -0.00342982
      9      1      Fe          0.00019366     0.00028930     0.00344520
     10      2      Fe         -0.00018286    -0.00023491     0.00344521
     11      1      Fe         -0.00014131    -0.00027253    -0.00343196
     12      2      Fe          0.00015806     0.00024194    -0.00343201
     13      3      O           0.01425438    -0.00005072    -0.00001088
     14      3      O          -0.00708841    -0.01231098     0.00004367
     15      3      O          -0.00713118     0.01235320     0.00000748
     16      3      O           0.00709789     0.01231643    -0.00001565
     17      3      O           0.00712170    -0.01234776     0.00002053
     18      3      O          -0.01425432     0.00002189     0.00003555
     19      3      O           0.01182370    -0.00334309    -0.00003683
     20      3      O          -0.00879899    -0.00851906     0.00001763
     21      3      O          -0.00295797     0.01180748     0.00001105
     22      3      O           0.00297960     0.01189104    -0.00001362
     23      3      O           0.00875765    -0.00859646    -0.00000546
     24      3      O          -0.01169411    -0.00334302     0.00001109
     25      3      O           0.01170457     0.00329778    -0.00007042
     26      3      O          -0.00296861    -0.01189738    -0.00001440
     27      3      O          -0.00875812     0.00859734     0.00000546
     28      3      O           0.00879946     0.00851995    -0.00001764
     29      3      O           0.00294698    -0.01181382    -0.00003905
     30      3      O          -0.01183406     0.00329784    -0.00002250
 SUM OF ATOMIC FORCES           0.00000000     0.00000000    -0.00000000     0.00000000

 STRESS TENSOR [GPa]

            X               Y               Z
  X      -7.95728223     -0.07686533      0.00049141
  Y      -0.07686533     -8.05678106     -0.01863861
  Z       0.00049141     -0.01863861     -8.18444753

  1/3 Trace(stress tensor):  -8.06617027E+00

  Det(stress tensor)      :  -5.24654468E+02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -8.18769093     -8.09567402     -7.91514587

          0.05548079      0.47828752      0.87644905
          0.17259431      0.85999286     -0.48023273
          0.98342925     -0.17791381      0.03483662

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    22 x    22 x    26               100672       0.0%    100.0%      0.0%
 flops    22 x    22 x    52               201344       0.0%    100.0%      0.0%
 flops    32 x    22 x    26               292864       0.0%    100.0%      0.0%
 flops    22 x    32 x    26               292864       0.0%    100.0%      0.0%
 flops    64 x    22 x    22               371712       0.0%    100.0%      0.0%
 flops    86 x    22 x    22               499488       0.0%    100.0%      0.0%
 flops    32 x    22 x    52               585728       0.0%    100.0%      0.0%
 flops    22 x    32 x    52               585728       0.0%    100.0%      0.0%
 flops    22 x    22 x    39               755040       0.0%    100.0%      0.0%
 flops    64 x    22 x    26               878592       0.0%    100.0%      0.0%
 flops    13 x    22 x    22               906048       0.0%    100.0%      0.0%
 flops    86 x    22 x    26              1180608       0.0%    100.0%      0.0%
 flops    26 x    22 x    22              1208064       0.0%    100.0%      0.0%
 flops    64 x    22 x    52              1757184       0.0%    100.0%      0.0%
 flops    32 x    32 x    26              2129920       0.0%    100.0%      0.0%
 flops    64 x    22 x    32              2162688       0.0%    100.0%      0.0%
 flops    64 x    32 x    22              2162688       0.0%    100.0%      0.0%
 flops    32 x    22 x    39              2196480       0.0%    100.0%      0.0%
 flops    22 x    32 x    39              2196480       0.0%    100.0%      0.0%
 flops    86 x    22 x    52              2361216       0.0%    100.0%      0.0%
 flops    13 x    32 x    22              2635776       0.0%    100.0%      0.0%
 flops    13 x    22 x    32              2635776       0.0%    100.0%      0.0%
 flops    86 x    32 x    22              2906112       0.0%    100.0%      0.0%
 flops    86 x    22 x    32              2906112       0.0%    100.0%      0.0%
 flops   273 x    22 x    22              3171168       0.0%    100.0%      0.0%
 flops    26 x    32 x    22              3514368       0.0%    100.0%      0.0%
 flops    26 x    22 x    32              3514368       0.0%    100.0%      0.0%
 flops    32 x    32 x    52              4259840       0.0%    100.0%      0.0%
 flops   273 x    22 x    26              4996992       0.0%    100.0%      0.0%
 flops    64 x    32 x    26              5111808       0.0%    100.0%      0.0%
 flops    64 x    22 x    39              6589440       0.0%    100.0%      0.0%
 flops    86 x    32 x    26              6868992       0.0%    100.0%      0.0%
 flops    86 x    22 x    39              8854560       0.0%    100.0%      0.0%
 flops   273 x    22 x    52              9993984       0.0%    100.0%      0.0%
 flops    13 x    13 x    22             10172448       0.0%    100.0%      0.0%
 flops    64 x    32 x    52             10223616       0.0%    100.0%      0.0%
 flops    64 x    32 x    32             12582912       0.0%    100.0%      0.0%
 flops    26 x    13 x    22             12849408       0.0%    100.0%      0.0%
 flops    13 x    26 x    22             12849408       0.0%    100.0%      0.0%
 flops    86 x    32 x    52             13737984       0.0%    100.0%      0.0%
 flops    32 x    32 x    39             15974400       0.0%    100.0%      0.0%
 flops    86 x    32 x    32             16908288       0.0%    100.0%      0.0%
 flops   273 x    32 x    22             18450432       0.0%    100.0%      0.0%
 flops   273 x    22 x    32             18450432       0.0%    100.0%      0.0%
 flops    26 x    26 x    22             18560256       0.0%    100.0%      0.0%
 flops    13 x    32 x    32             19169280       0.0%    100.0%      0.0%
 flops    26 x    32 x    32             25559040       0.0%    100.0%      0.0%
 flops   273 x    32 x    26             29073408       0.0%    100.0%      0.0%
 flops   273 x    22 x    39             37477440       0.0%    100.0%      0.0%
 flops    64 x    32 x    39             38338560       0.0%    100.0%      0.0%
 flops    13 x    22 x    13             45776016       0.0%    100.0%      0.0%
 flops    86 x    32 x    39             51517440       0.0%    100.0%      0.0%
 flops   273 x    32 x    52             58146816       0.0%    100.0%      0.0%
 flops    13 x    13 x    32             59185152       0.0%    100.0%      0.0%
 flops    26 x    22 x    13             61034688       0.0%    100.0%      0.0%
 flops    13 x    22 x    26             61034688       0.0%    100.0%      0.0%
 flops    26 x    13 x    32             74760192       0.0%    100.0%      0.0%
 flops    13 x    26 x    32             74760192       0.0%    100.0%      0.0%
 flops    26 x    22 x    26             81379584       0.0%    100.0%      0.0%
 flops   273 x    32 x    32            107347968       0.0%    100.0%      0.0%
 flops    26 x    26 x    32            107986944       0.0%    100.0%      0.0%
 flops   273 x    32 x    39            218050560       0.0%    100.0%      0.0%
 flops    13 x    32 x    13            266333184       0.0%    100.0%      0.0%
 flops    26 x    32 x    13            355110912       0.0%    100.0%      0.0%
 flops    13 x    32 x    26            355110912       0.0%    100.0%      0.0%
 flops    26 x    32 x    26            473481216       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         2.852178E+09       0.0%    100.0%      0.0%
 flops max/rank                    282.340320E+06       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                             108320       0.0%    100.0%      0.0%
 number of processed stacks                 16588       0.0%    100.0%      0.0%
 average stack size                                     0.0       6.5       0.0
 marketing flops                     3.304377E+09
 -------------------------------------------------------------------------------
 # multiplications                             57
 max memory usage/rank             120.508416E+06
 # max total images/rank                        7
 # max 3D layers                                1
 # MPI messages exchanged                  165984
 MPI messages size (bytes):
  total size                         1.314490E+09
  min size                           0.000000E+00
  max size                         113.568000E+03
  average size                       7.919377E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              111410                        0
       128 < size <=     8192               14196                 96515744
      8192 < size <=    32768               29458                344122688
     32768 < size <=   131072               10920                873851680
    131072 < size <=  4194304                   0                        0
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------

 *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of ***
 *** MPI ranks might lead to poor performance.                          ***
 *** Used ranks: 28                                                     ***
 *** Suggested: 25 49                                                   ***

 -------------------------------------------------------------------------------

 MEMORY| Estimated peak process memory [MiB]                                 116

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:        1237230          cutoff [a.u.]          200.00
 count for grid        2:         263362          cutoff [a.u.]           66.67
 count for grid        3:         171414          cutoff [a.u.]           22.22
 count for grid        4:          34210          cutoff [a.u.]            7.41
 total gridlevel count  :        1706216

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               28
 MP_Bcast             1208                 431092.
 MP_Allreduce         3663                    449.
 MP_Sync                 6
 MP_Alltoall           678                1547382.
 MP_SendRecv           108                   2586.
 MP_ISendRecv          999                 111920.
 MP_Wait              8295
 MP_comm_split           2
 MP_ISend            12520                   5845.
 MP_IRecv            12448                   5670.
 MP_Recv                26                  48048.
 MP_Memory            7740
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 CP2K version 6.1, the CP2K developers group (2018).
 CP2K is freely available from https://www.cp2k.org/ .

 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. 
 Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). 
 GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
 http://dx.doi.org/10.1002/9781118670712.ch8


 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


 Grimme, S; Ehrlich, S; Goerigk, L. 
 JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). 
 Effect of the damping function in dispersion corrected density functional theory.
 http://dx.doi.org/10.1002/jcc.21759


 Grimme, S; Antony, J; Ehrlich, S; Krieg, H. 
 JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). 
 A consistent and accurate ab initio parametrization of density
 functional dispersion correction (DFT-D) for the 94 elements H-Pu.
 http://dx.doi.org/10.1063/1.3382344


 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). 
 Gaussian basis sets for accurate calculations on molecular systems in
 gas and condensed phases.
 http://dx.doi.org/10.1063/1.2770708


 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


 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). 
 An efficient orbital transformation method for electronic structure
 calculations.
 http://dx.doi.org/10.1063/1.1543154


 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


 Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. 
 PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998). 
 Electron-energy-loss spectra and the structural stability of
 nickel oxide: An LSDA+U study.
 http://dx.doi.org/10.1103/PhysRevB.57.1505


 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


 Dudarev, SL; Manh, DN; Sutton, AP. 
 PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997). 
 Effect of Mott-Hubbard correlations on the electronic
 structure and structural stability of uranium dioxide.
 http://dx.doi.org/10.1080/13642819708202343


 Perdew, JP; Burke, K; Ernzerhof, M. 
 PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). 
 Generalized gradient approximation made simple.
 http://dx.doi.org/10.1103/PhysRevLett.77.3865


 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


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 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.006    0.019    9.191    9.198
 qs_forces                            1  2.0    0.000    0.000    8.755    8.755
 rebuild_ks_matrix                    2  5.5    0.000    0.000    4.942    4.943
 qs_ks_build_kohn_sham_matrix         2  6.5    0.000    0.000    4.942    4.942
 sum_up_and_integrate                 2  7.5    0.000    0.000    4.392    4.784
 integrate_v_rspace                   4  8.5    3.939    4.722    4.391    4.784
 qs_energies                          1  3.0    0.000    0.000    4.781    4.781
 qs_ks_update_qs_env_forces           1  3.0    0.000    0.000    3.376    3.376
 scf_env_do_scf                       1  4.0    0.000    0.000    3.103    3.103
 qs_rho_update_rho                    2  6.0    0.000    0.000    2.660    2.660
 calculate_rho_elec                   4  7.0    2.168    2.582    2.660    2.660
 init_scf_loop                        1  5.0    0.000    0.000    1.668    1.668
 qs_ks_update_qs_env                  2  6.0    0.000    0.000    1.567    1.567
 scf_env_do_scf_inner_loop            1  5.0    0.000    0.000    1.420    1.432
 init_scf_run                         1  4.0    0.000    0.000    1.391    1.391
 scf_env_initial_rho_setup            1  5.0    0.000    0.000    1.391    1.391
 mp_sum_d                           925  6.6    0.497    0.965    0.497    0.965
 rs_pw_transfer                      37  9.5    0.000    0.000    0.556    0.939
 mp_waitall_1                      8295 12.8    0.516    0.910    0.516    0.910
 pw_transfer                         71  9.6    0.002    0.003    0.517    0.900
 fft_wrap_pw1pw2                     67 10.7    0.000    0.000    0.514    0.897
 fft_wrap_pw1pw2_200                 43 11.6    0.008    0.010    0.506    0.889
 fft3d_ps                            67 12.7    0.050    0.060    0.490    0.874
 rs_pw_transfer_RS2PW_200             6  9.5    0.018    0.021    0.481    0.863
 density_rs2pw                        4  8.0    0.000    0.000    0.477    0.856
 potential_pw2rs                      4  9.5    0.000    0.000    0.452    0.832
 mp_alltoall_z22v                    67 14.7    0.430    0.816    0.430    0.816
 yz_to_x                             25 13.4    0.003    0.004    0.422    0.808
 plus_u                               3  6.0    0.000    0.000    0.400    0.778
 mulliken                             3  7.0    0.000    0.001    0.399    0.778
 build_core_hamiltonian_matrix_       1  3.0    0.000    0.000    0.524    0.597
 build_core_ppnl_forces               1  4.0    0.298    0.333    0.298    0.333
 qs_init_subsys                       1  2.0    0.001    0.002    0.295    0.296
 qs_energies_init_hamiltonians        1  4.0    0.000    0.000    0.212    0.212
 calculate_ecore_overlap              2  4.0    0.000    0.000    0.074    0.193
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 The number of warnings for this run is : 5
 
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  **** **** ******  **  PROGRAM ENDED AT                 2020-08-14 06:10:02.425
 ***** ** ***  *** **   PROGRAM RAN ON                              c026.hpc.xmu
 **    ****   ******    PROGRAM RAN BY                                   ch2_101
 ***** **    ** ** **   PROGRAM PROCESS ID                                 19586
  **** **  *******  **  PROGRAM STOPPED IN /data/ch2_101/ybzhuang/project02/prin
                                           t_stress/small_system
