 DBCSR| CPU Multiplication driver                                           BLAS
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Use multiplication densification                                       T
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use memory pool for CPU allocation                                     F
 DBCSR| OMP: Current number of threads                                        24
 DBCSR| OMP: Max number of threads                                            24
 DBCSR| Split modifier for TAS multiplication algorithm                  1.0E+00


  **** **** ******  **  PROGRAM STARTED AT               2024-07-03 15:04:14.558
 ***** ** ***  *** **   PROGRAM STARTED ON             SZBL-Precision-7920-Tower
 **    ****   ******    PROGRAM STARTED BY                              zhangjun
 ***** **    ** ** **   PROGRAM PROCESS ID                               3435999
  **** **  *******  **  PROGRAM STARTED IN             /home/zhangjun/cp2ku/5-ls

 CP2K| version string:                                          CP2K version 9.1
 CP2K| source code revision number:                                  git:d8d7100
 CP2K| cp2kflags: omp libint fftw3 libxc spglib check_diag libvori libbqb       
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Fri Dec 31 19:36:27 CET 2021
 CP2K| Program compiled on                                   merlin-l-002.psi.ch
 CP2K| Program compiled for                             Linux-x86-64-gnu-generic
 CP2K| Data directory path                                   /opt/cp2k-9.1/data/
 CP2K| Input file name                                                    11.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                                             11.cif
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                         11
 GLOBAL| Run type                                                       CELL_OPT
 GLOBAL| FFT library                                                       FFTW3
 GLOBAL| Diagonalization library                                       ScaLAPACK
 GLOBAL| Orthonormality check for eigenvectors enabled                 5.000E-14
 GLOBAL| Matrix multiplication library                                 ScaLAPACK
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Grid backend                                                       AUTO
 GLOBAL| Global print level                                                  LOW
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                             1
 GLOBAL| Number of threads for this process                                   24
 GLOBAL| This output is from process                                           0
 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE)        default
 GLOBAL| CPU model name                Intel(R) Xeon(R) Gold 6248R CPU @ 3.00GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            263337812     263337812     263337812     263337812
 MEMORY| MemFree              40139560      40139560      40139560      40139560
 MEMORY| Buffers               6425424       6425424       6425424       6425424
 MEMORY| Cached               96015024      96015024      96015024      96015024
 MEMORY| Slab                 20644500      20644500      20644500      20644500
 MEMORY| SReclaimable         17687280      17687280      17687280      17687280
 MEMORY| MemLikelyFree       160267288     160267288     160267288     160267288


 *** WARNING in topology_cif.F:260 :: The fields                        ***
 *** (_symmetry_equiv_pos_as_xyz) or (_space_group_symop_operation_xyz) ***
 *** were not found in CIF file!                                        ***


 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000-2021)             **
 **                      J. Chem. Phys. 152, 194103 (2020)                    **
 **                                                                           **
 *******************************************************************************


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                  12
                             - Atoms:                                         12
                             - Shell sets:                                    12
                             - Shells:                                        60
                             - Primitive Cartesian functions:                 60
                             - Cartesian basis functions:                    168
                             - Spherical basis functions:                    156

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      0


 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                             100
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Outer loop SCF in use 
                        No variables optimised in outer loop
                        eps_scf                                         1.00E-06
                        max_scf                                              500
                        No outer loop optimization
                        step_size                                       5.00E-01

 CELL_OPT| Pressure tolerance [bar]:                                       100.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                   NO
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                           177.046441
 CELL| Vector a [angstrom]:       5.135     0.000     0.000   |a| =     5.135222
 CELL| Vector b [angstrom]:       0.000     5.135     0.000   |b| =     5.135222
 CELL| Vector c [angstrom]:       0.000     0.000     6.714   |c| =     6.713805
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: initial_guess

 *** WARNING in qs_initial_guess.F:309 :: User requested to restart the   ***
 *** wavefunction from the file named: 11-RESTART.wfn. This file does not ***
 *** exist. Please check the existence of the file or change properly the ***
 *** value of the keyword WFN_RESTART_FILE_NAME. Calculation continues    ***
 *** using ATOMIC GUESS.                                                  ***



 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.5     0.11555350      -145.6092856617 -1.46E+02
     2 OT DIIS     0.80E-01    0.4     0.08099540      -148.7777136691 -3.17E+00
     3 OT DIIS     0.80E-01    0.5     0.04834612      -150.0618816736 -1.28E+00
     4 OT DIIS     0.80E-01    0.3     0.02715296      -150.8232137969 -7.61E-01
     5 OT DIIS     0.80E-01    0.2     0.01395423      -150.9691800003 -1.46E-01
     6 OT DIIS     0.80E-01    0.3     0.00726285      -151.0543096484 -8.51E-02
     7 OT DIIS     0.80E-01    0.3     0.00408390      -151.0732918523 -1.90E-02
     8 OT DIIS     0.80E-01    0.3     0.00241105      -151.0808215519 -7.53E-03
     9 OT DIIS     0.80E-01    0.6     0.00130263      -151.0838669532 -3.05E-03
    10 OT DIIS     0.80E-01    0.3     0.00077779      -151.0848459543 -9.79E-04
    11 OT DIIS     0.80E-01    0.7     0.00044829      -151.0851818152 -3.36E-04
    12 OT DIIS     0.80E-01    0.3     0.00026031      -151.0852900067 -1.08E-04
    13 OT DIIS     0.80E-01    0.5     0.00017278      -151.0853203798 -3.04E-05
    14 OT DIIS     0.80E-01    0.5     0.00010265      -151.0853370597 -1.67E-05
    15 OT DIIS     0.80E-01    1.1     0.00006390      -151.0853429836 -5.92E-06
    16 OT DIIS     0.80E-01    0.5     0.00004141      -151.0853451766 -2.19E-06
    17 OT DIIS     0.80E-01    0.3     0.00002765      -151.0853460698 -8.93E-07
    18 OT DIIS     0.80E-01    0.9     0.00001745      -151.0853464937 -4.24E-07
    19 OT DIIS     0.80E-01    0.2     0.00001155      -151.0853466769 -1.83E-07
    20 OT DIIS     0.80E-01    0.2     0.00000784      -151.0853467467 -6.98E-08
    21 OT DIIS     0.80E-01    0.2     0.00000542      -151.0853467777 -3.09E-08
    22 OT DIIS     0.80E-01    0.2     0.00000370      -151.0853467919 -1.42E-08
    23 OT DIIS     0.80E-01    0.2     0.00000249      -151.0853467993 -7.43E-09
    24 OT DIIS     0.80E-01    0.4     0.00000173      -151.0853468026 -3.28E-09
    25 OT DIIS     0.80E-01    0.2     0.00000117      -151.0853468044 -1.75E-09
    26 OT DIIS     0.80E-01    0.3     0.00000079      -151.0853468050 -6.81E-10

  *** SCF run converged in    26 steps ***


  Electronic density on regular grids:        -63.9999999987        0.0000000013
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:       -0.0000000010
  Total charge density g-space grids:          -0.0000000010

  Overlap energy of the core charge distribution:               0.00001058232038
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    111.08594553102350
  Hartree energy:                                             158.11733474964805
  Exchange-correlation energy:                                -34.71043622865010
  Dispersion energy:                                           -0.02851310032974

  Total energy:                                              -151.08534680503976

  outer SCF iter =    1 RMS gradient =   0.79E-06 energy =       -151.0853468050
  outer SCF loop converged in   1 iterations or   26 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.085346805385768

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0853468054
  Internal Pressure [bar]    =     15923.6151890212
  Used time                  =               10.815
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 CELL| Volume [angstrom^3]:                                           177.336053
 CELL| Vector a [angstrom]:       5.138     0.000     0.000   |a| =     5.137882
 CELL| Vector b [angstrom]:       0.000     5.138     0.000   |b| =     5.137882
 CELL| Vector c [angstrom]:      -0.001     0.001     6.718   |c| =     6.717828
 CELL| Angle (b,c), alpha [degree]:                                    89.990289
 CELL| Angle (a,c), beta  [degree]:                                    90.009711
 CELL| Angle (a,b), gamma [degree]:                                    89.997478
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.7     0.00081470      -151.0855600494 -1.51E+02
     2 OT DIIS     0.80E-01    0.4     0.00042208      -151.0857520193 -1.92E-04
     3 OT DIIS     0.80E-01    0.4     0.00018905      -151.0858260548 -7.40E-05
     4 OT DIIS     0.80E-01    0.5     0.00006673      -151.0858442300 -1.82E-05
     5 OT DIIS     0.80E-01    0.5     0.00001546      -151.0858466047 -2.37E-06
     6 OT DIIS     0.80E-01    0.5     0.00000481      -151.0858467179 -1.13E-07
     7 OT DIIS     0.80E-01    0.3     0.00000264      -151.0858467277 -9.79E-09
     8 OT DIIS     0.80E-01    1.0     0.00000073      -151.0858467320 -4.26E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999898        0.0000000102
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000080
  Total charge density g-space grids:           0.0000000080

  Overlap energy of the core charge distribution:               0.00000886909760
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.88028253363886
  Hartree energy:                                             158.27259115168007
  Exchange-correlation energy:                                -34.66055526566967
  Dispersion energy:                                           -0.02848568169217

  Total energy:                                              -151.08584673199718

  outer SCF iter =    1 RMS gradient =   0.73E-06 energy =       -151.0858467320
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.085846732248825

 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0858467322
  Internal Pressure [bar]    =     -3917.7435460073
  Real energy change         =        -0.0004999269
  Predicted change in energy =        -0.0006165124
  Scaling factor             =         0.0000000000
  Step size                  =         0.0110212549
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                5.718

  Convergence check :
  Max. step size             =         0.0110212549
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0054182775
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0033094113
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0017652781
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -3918.7567960073
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      2
 --------------------------

 CELL| Volume [angstrom^3]:                                           177.264222
 CELL| Vector a [angstrom]:       5.137     0.000     0.000   |a| =     5.136540
 CELL| Vector b [angstrom]:       0.001     5.137     0.000   |b| =     5.136539
 CELL| Vector c [angstrom]:      -0.000     0.000     6.719   |c| =     6.718616
 CELL| Angle (b,c), alpha [degree]:                                    89.999508
 CELL| Angle (a,c), beta  [degree]:                                    90.000495
 CELL| Angle (a,b), gamma [degree]:                                    89.993484
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.2     0.00095267      -151.0855257357 -1.51E+02
     2 OT DIIS     0.80E-01    0.3     0.00049408      -151.0857871458 -2.61E-04
     3 OT DIIS     0.80E-01    0.3     0.00022883      -151.0858875217 -1.00E-04
     4 OT DIIS     0.80E-01    0.3     0.00007980      -151.0859143568 -2.68E-05
     5 OT DIIS     0.80E-01    0.4     0.00001906      -151.0859177705 -3.41E-06
     6 OT DIIS     0.80E-01    0.3     0.00000709      -151.0859179379 -1.67E-07
     7 OT DIIS     0.80E-01    0.2     0.00000346      -151.0859179612 -2.33E-08
     8 OT DIIS     0.80E-01    0.8     0.00000090      -151.0859179688 -7.51E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999897        0.0000000103
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000080
  Total charge density g-space grids:           0.0000000080

  Overlap energy of the core charge distribution:               0.00000908724914
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.90843113404462
  Hartree energy:                                             158.25128078213257
  Exchange-correlation energy:                                -34.66745455592606
  Dispersion energy:                                           -0.02849607719908

  Total energy:                                              -151.08591796875075

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =       -151.0859179688
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.085917969125205

 --------  Informations at step =     2 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0859179691
  Internal Pressure [bar]    =     -1219.9527939827
  Real energy change         =        -0.0000712369
  Predicted change in energy =        -0.0000494596
  Scaling factor             =         0.0000000000
  Step size                  =         0.0025365572
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                4.404

  Convergence check :
  Max. step size             =         0.0025365572
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0013543343
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0028794387
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0013651993
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -1220.9660439827
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      3
 --------------------------

 CELL| Volume [angstrom^3]:                                           177.059132
 CELL| Vector a [angstrom]:       5.132     0.000     0.000   |a| =     5.132137
 CELL| Vector b [angstrom]:       0.002     5.132     0.000   |b| =     5.132135
 CELL| Vector c [angstrom]:       0.004    -0.004     6.722   |c| =     6.722366
 CELL| Angle (b,c), alpha [degree]:                                    90.031551
 CELL| Angle (a,c), beta  [degree]:                                    89.968451
 CELL| Angle (a,b), gamma [degree]:                                    89.978090
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.8     0.00054884      -151.0859240465 -1.51E+02
     2 OT DIIS     0.80E-01    0.4     0.00029748      -151.0860101331 -8.61E-05
     3 OT DIIS     0.80E-01    0.6     0.00016140      -151.0860451124 -3.50E-05
     4 OT DIIS     0.80E-01    0.7     0.00004836      -151.0860596191 -1.45E-05
     5 OT DIIS     0.80E-01    0.6     0.00001321      -151.0860609016 -1.28E-06
     6 OT DIIS     0.80E-01    0.3     0.00000510      -151.0860609877 -8.61E-08
     7 OT DIIS     0.80E-01    0.3     0.00000242      -151.0860610009 -1.32E-08
     8 OT DIIS     0.80E-01    0.3     0.00000072      -151.0860610045 -3.65E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999892        0.0000000108
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000085
  Total charge density g-space grids:           0.0000000085

  Overlap energy of the core charge distribution:               0.00000957169963
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.96850955244798
  Hartree energy:                                             158.20590792021480
  Exchange-correlation energy:                                -34.68227061306280
  Dispersion energy:                                           -0.02852909677521

  Total energy:                                              -151.08606100452747

  outer SCF iter =    1 RMS gradient =   0.72E-06 energy =       -151.0860610045
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.086061004787723

 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0860610048
  Internal Pressure [bar]    =      4596.9439975088
  Real energy change         =        -0.0001430357
  Predicted change in energy =        -0.0001104011
  Scaling factor             =         0.0000000000
  Step size                  =         0.0089035169
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                5.277

  Convergence check :
  Max. step size             =         0.0089035169
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0043281127
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0039470814
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0020578119
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      4595.9307475088
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      4
 --------------------------

 CELL| Volume [angstrom^3]:                                           176.750402
 CELL| Vector a [angstrom]:       5.124     0.000     0.000   |a| =     5.123868
 CELL| Vector b [angstrom]:       0.005     5.124     0.000   |b| =     5.123865
 CELL| Vector c [angstrom]:       0.011    -0.011     6.732   |c| =     6.732344
 CELL| Angle (b,c), alpha [degree]:                                    90.096120
 CELL| Angle (a,c), beta  [degree]:                                    89.903821
 CELL| Angle (a,b), gamma [degree]:                                    89.943233
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.3     0.00056754      -151.0862186835 -1.51E+02
     2 OT DIIS     0.80E-01    0.3     0.00031089      -151.0863084381 -8.98E-05
     3 OT DIIS     0.80E-01    0.7     0.00018663      -151.0863442404 -3.58E-05
     4 OT DIIS     0.80E-01    0.4     0.00004495      -151.0863649840 -2.07E-05
     5 OT DIIS     0.80E-01    0.4     0.00001288      -151.0863660796 -1.10E-06
     6 OT DIIS     0.80E-01    0.4     0.00000419      -151.0863661688 -8.93E-08
     7 OT DIIS     0.80E-01    0.3     0.00000147      -151.0863661795 -1.06E-08
     8 OT DIIS     0.80E-01    0.4     0.00000048      -151.0863661808 -1.31E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999884        0.0000000116
  Core density on regular grids:               63.9999999978       -0.0000000022
  Total charge density on r-space grids:        0.0000000094
  Total charge density g-space grids:           0.0000000094

  Overlap energy of the core charge distribution:               0.00000979831042
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.99611310750528
  Hartree energy:                                             158.18519316177500
  Exchange-correlation energy:                                -34.68940531294820
  Dispersion energy:                                           -0.02858859636258

  Total energy:                                              -151.08636618077196

  outer SCF iter =    1 RMS gradient =   0.48E-06 energy =       -151.0863661808
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.086366180880646

 --------  Informations at step =     4 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0863661809
  Internal Pressure [bar]    =      7379.1578457149
  Real energy change         =        -0.0003051761
  Predicted change in energy =        -0.0001827617
  Scaling factor             =         0.0000000000
  Step size                  =         0.0188228517
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                4.084

  Convergence check :
  Max. step size             =         0.0188228517
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0091952966
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0062959834
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0032632041
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      7378.1445957149
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      5
 --------------------------

 CELL| Volume [angstrom^3]:                                           175.731065
 CELL| Vector a [angstrom]:       5.095     0.000     0.000   |a| =     5.095216
 CELL| Vector b [angstrom]:       0.016     5.095     0.000   |b| =     5.095222
 CELL| Vector c [angstrom]:       0.038    -0.038     6.769   |c| =     6.769224
 CELL| Angle (b,c), alpha [degree]:                                    90.321647
 CELL| Angle (a,c), beta  [degree]:                                    89.677437
 CELL| Angle (a,b), gamma [degree]:                                    89.815823
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.7     0.00160065      -151.0853933412 -1.51E+02
     2 OT DIIS     0.80E-01    0.4     0.00095147      -151.0861906537 -7.97E-04
     3 OT DIIS     0.80E-01    0.3     0.00036981      -151.0866463583 -4.56E-04
     4 OT DIIS     0.80E-01    0.4     0.00009936      -151.0867244894 -7.81E-05
     5 OT DIIS     0.80E-01    0.4     0.00004160      -151.0867291190 -4.63E-06
     6 OT DIIS     0.80E-01    0.5     0.00000910      -151.0867300485 -9.30E-07
     7 OT DIIS     0.80E-01    0.4     0.00000352      -151.0867300973 -4.88E-08
     8 OT DIIS     0.80E-01    0.7     0.00000134      -151.0867301053 -7.99E-09
     9 OT DIIS     0.80E-01    0.5     0.00000058      -151.0867301064 -1.08E-09

  *** SCF run converged in     9 steps ***


  Electronic density on regular grids:        -63.9999999887        0.0000000113
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000091
  Total charge density g-space grids:           0.0000000091

  Overlap energy of the core charge distribution:               0.00000976490947
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.99305737485480
  Hartree energy:                                             158.18841730010035
  Exchange-correlation energy:                                -34.68972987416861
  Dispersion energy:                                           -0.02879633301237

  Total energy:                                              -151.08673010636826

  outer SCF iter =    1 RMS gradient =   0.58E-06 energy =       -151.0867301064
  outer SCF loop converged in   1 iterations or    9 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.086730106545247

 --------  Informations at step =     5 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0867301065
  Internal Pressure [bar]    =      7533.6821465099
  Real energy change         =        -0.0003639257
  Predicted change in energy =        -0.0006091697
  Scaling factor             =         0.0000000000
  Step size                  =         0.0693236172
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                5.610

  Convergence check :
  Max. step size             =         0.0693236172
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0326285136
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0075209739
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0043825625
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      7532.6688965099
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      6
 --------------------------

 CELL| Volume [angstrom^3]:                                           176.082913
 CELL| Vector a [angstrom]:       5.104     0.000     0.000   |a| =     5.104004
 CELL| Vector b [angstrom]:       0.013     5.104     0.000   |b| =     5.103999
 CELL| Vector c [angstrom]:       0.030    -0.030     6.759   |c| =     6.759363
 CELL| Angle (b,c), alpha [degree]:                                    90.255768
 CELL| Angle (a,c), beta  [degree]:                                    89.743685
 CELL| Angle (a,b), gamma [degree]:                                    89.850766
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.5     0.00517238      -151.0730059072 -1.51E+02
     2 OT DIIS     0.80E-01    0.8     0.00308541      -151.0813735088 -8.37E-03
     3 OT DIIS     0.80E-01    0.6     0.00112469      -151.0862677659 -4.89E-03
     4 OT DIIS     0.80E-01    0.7     0.00023732      -151.0870114856 -7.44E-04
     5 OT DIIS     0.80E-01    0.9     0.00012227      -151.0870340961 -2.26E-05
     6 OT DIIS     0.80E-01    0.5     0.00002902      -151.0870420356 -7.94E-06
     7 OT DIIS     0.80E-01    0.3     0.00001251      -151.0870425077 -4.72E-07
     8 OT DIIS     0.80E-01    0.3     0.00000496      -151.0870426081 -1.00E-07
     9 OT DIIS     0.80E-01    0.2     0.00000192      -151.0870426237 -1.56E-08
    10 OT DIIS     0.80E-01    0.3     0.00000092      -151.0870426258 -2.11E-09

  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:        -63.9999999879        0.0000000121
  Core density on regular grids:               63.9999999978       -0.0000000022
  Total charge density on r-space grids:        0.0000000098
  Total charge density g-space grids:           0.0000000098

  Overlap energy of the core charge distribution:               0.00000945473954
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.95646552085464
  Hartree energy:                                             158.21560483191251
  Exchange-correlation energy:                                -34.68070232884050
  Dispersion energy:                                           -0.02873176539048

  Total energy:                                              -151.08704262577621

  outer SCF iter =    1 RMS gradient =   0.92E-06 energy =       -151.0870426258
  outer SCF loop converged in   1 iterations or   10 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.087042626285125

 --------  Informations at step =     6 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0870426263
  Internal Pressure [bar]    =      3847.9951687458
  Real energy change         =        -0.0003125197
  Predicted change in energy =        -0.0002428645
  Scaling factor             =         0.0000000000
  Step size                  =         0.0184840738
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                6.840

  Convergence check :
  Max. step size             =         0.0184840738
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0101809898
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0044924958
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0023982935
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      3846.9819187458
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      7
 --------------------------

 CELL| Volume [angstrom^3]:                                           176.108666
 CELL| Vector a [angstrom]:       5.104     0.000     0.000   |a| =     5.103670
 CELL| Vector b [angstrom]:       0.014     5.104     0.000   |b| =     5.103661
 CELL| Vector c [angstrom]:       0.031    -0.031     6.761   |c| =     6.761251
 CELL| Angle (b,c), alpha [degree]:                                    90.262263
 CELL| Angle (a,c), beta  [degree]:                                    89.737177
 CELL| Angle (a,b), gamma [degree]:                                    89.843961
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.5     0.00500340      -151.0740918565 -1.51E+02
     2 OT DIIS     0.80E-01    0.7     0.00298388      -151.0819177798 -7.83E-03
     3 OT DIIS     0.80E-01    0.3     0.00109594      -151.0864834772 -4.57E-03
     4 OT DIIS     0.80E-01    0.4     0.00024201      -151.0871870969 -7.04E-04
     5 OT DIIS     0.80E-01    0.3     0.00012247      -151.0872111742 -2.41E-05
     6 OT DIIS     0.80E-01    0.5     0.00002839      -151.0872191544 -7.98E-06
     7 OT DIIS     0.80E-01    0.7     0.00001372      -151.0872195781 -4.24E-07
     8 OT DIIS     0.80E-01    0.7     0.00000567      -151.0872196955 -1.17E-07
     9 OT DIIS     0.80E-01    0.9     0.00000247      -151.0872197148 -1.93E-08
    10 OT DIIS     0.80E-01    0.4     0.00000107      -151.0872197183 -3.56E-09
    11 OT DIIS     0.80E-01    0.3     0.00000052      -151.0872197190 -6.70E-10

  *** SCF run converged in    11 steps ***


  Electronic density on regular grids:        -63.9999999878        0.0000000122
  Core density on regular grids:               63.9999999978       -0.0000000022
  Total charge density on r-space grids:        0.0000000100
  Total charge density g-space grids:           0.0000000100

  Overlap energy of the core charge distribution:               0.00000903549560
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.90427421360567
  Hartree energy:                                             158.25501955419088
  Exchange-correlation energy:                                -34.66809824290049
  Dispersion energy:                                           -0.02873594035277

  Total energy:                                              -151.08721971901298

  outer SCF iter =    1 RMS gradient =   0.52E-06 energy =       -151.0872197190
  outer SCF loop converged in   1 iterations or   11 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.087219719167024

 --------  Informations at step =     7 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0872197192
  Internal Pressure [bar]    =     -1197.0748577166
  Real energy change         =        -0.0001770929
  Predicted change in energy =        -0.0001242772
  Scaling factor             =         0.0000000000
  Step size                  =         0.0050646629
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                7.193

  Convergence check :
  Max. step size             =         0.0050646629
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0027360454
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0019101683
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0011735991
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -1198.0881077166
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      8
 --------------------------

 CELL| Volume [angstrom^3]:                                           175.901882
 CELL| Vector a [angstrom]:       5.098     0.000     0.000   |a| =     5.097523
 CELL| Vector b [angstrom]:       0.017     5.097     0.000   |b| =     5.097511
 CELL| Vector c [angstrom]:       0.037    -0.037     6.769   |c| =     6.769687
 CELL| Angle (b,c), alpha [degree]:                                    90.314689
 CELL| Angle (a,c), beta  [degree]:                                    89.684523
 CELL| Angle (a,b), gamma [degree]:                                    89.811560
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.6     0.00201373      -151.0852444891 -1.51E+02
     2 OT DIIS     0.80E-01    0.3     0.00119917      -151.0865096770 -1.27E-03
     3 OT DIIS     0.80E-01    0.4     0.00045149      -151.0872416751 -7.32E-04
     4 OT DIIS     0.80E-01    0.6     0.00011000      -151.0873598147 -1.18E-04
     5 OT DIIS     0.80E-01    0.5     0.00005187      -151.0873650134 -5.20E-06
     6 OT DIIS     0.80E-01    0.4     0.00001181      -151.0873664491 -1.44E-06
     7 OT DIIS     0.80E-01    0.7     0.00000628      -151.0873665170 -6.78E-08
     8 OT DIIS     0.80E-01    0.6     0.00000271      -151.0873665400 -2.30E-08
     9 OT DIIS     0.80E-01    0.5     0.00000136      -151.0873665441 -4.08E-09
    10 OT DIIS     0.80E-01    0.6     0.00000048      -151.0873665452 -1.15E-09

  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:        -63.9999999878        0.0000000122
  Core density on regular grids:               63.9999999978       -0.0000000022
  Total charge density on r-space grids:        0.0000000099
  Total charge density g-space grids:           0.0000000099

  Overlap energy of the core charge distribution:               0.00000874953371
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.86759540241161
  Hartree energy:                                             158.28292316713265
  Exchange-correlation energy:                                -34.65941948962622
  Dispersion energy:                                           -0.02878603560132

  Total energy:                                              -151.08736654520143

  outer SCF iter =    1 RMS gradient =   0.48E-06 energy =       -151.0873665452
  outer SCF loop converged in   1 iterations or   10 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.087366545340188

 --------  Informations at step =     8 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0873665453
  Internal Pressure [bar]    =     -4670.1142337414
  Real energy change         =        -0.0001468262
  Predicted change in energy =        -0.0001068036
  Scaling factor             =         0.0000000000
  Step size                  =         0.0158230600
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                6.743

  Convergence check :
  Max. step size             =         0.0158230600
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0060805457
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0040412862
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0018360219
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -4671.1274837414
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      9
 --------------------------

 CELL| Volume [angstrom^3]:                                           175.639670
 CELL| Vector a [angstrom]:       5.091     0.000     0.000   |a| =     5.090768
 CELL| Vector b [angstrom]:       0.020     5.091     0.000   |b| =     5.090758
 CELL| Vector c [angstrom]:       0.044    -0.044     6.777   |c| =     6.777640
 CELL| Angle (b,c), alpha [degree]:                                    90.371705
 CELL| Angle (a,c), beta  [degree]:                                    89.627225
 CELL| Angle (a,b), gamma [degree]:                                    89.777903
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.3     0.00024025      -151.0874572437 -1.51E+02
     2 OT DIIS     0.80E-01    0.4     0.00013612      -151.0874738892 -1.66E-05
     3 OT DIIS     0.80E-01    0.3     0.00007809      -151.0874811543 -7.27E-06
     4 OT DIIS     0.80E-01    0.2     0.00002035      -151.0874846765 -3.52E-06
     5 OT DIIS     0.80E-01    0.2     0.00000719      -151.0874848923 -2.16E-07
     6 OT DIIS     0.80E-01    0.2     0.00000337      -151.0874849147 -2.24E-08
     7 OT DIIS     0.80E-01    0.4     0.00000124      -151.0874849207 -6.01E-09
     8 OT DIIS     0.80E-01    0.4     0.00000042      -151.0874849216 -9.29E-10

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999878        0.0000000122
  Core density on regular grids:               63.9999999978       -0.0000000022
  Total charge density on r-space grids:        0.0000000100
  Total charge density g-space grids:           0.0000000100

  Overlap energy of the core charge distribution:               0.00000868521148
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.85938052107208
  Hartree energy:                                             158.28929363372910
  Exchange-correlation energy:                                -34.65763551867793
  Dispersion energy:                                           -0.02884390388615

  Total energy:                                              -151.08748492160333

  outer SCF iter =    1 RMS gradient =   0.42E-06 energy =       -151.0874849216
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.087484921697580

 --------  Informations at step =     9 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0874849217
  Internal Pressure [bar]    =     -5419.1485115135
  Real energy change         =        -0.0001183764
  Predicted change in energy =        -0.0000816252
  Scaling factor             =         0.0000000000
  Step size                  =         0.0148742723
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.612

  Convergence check :
  Max. step size             =         0.0148742723
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0059066823
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0041839820
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0021018025
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -5420.1617615135
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     10
 --------------------------

 CELL| Volume [angstrom^3]:                                           175.223659
 CELL| Vector a [angstrom]:       5.081     0.000     0.000   |a| =     5.080901
 CELL| Vector b [angstrom]:       0.024     5.081     0.000   |b| =     5.080901
 CELL| Vector c [angstrom]:       0.054    -0.054     6.788   |c| =     6.788028
 CELL| Angle (b,c), alpha [degree]:                                    90.454934
 CELL| Angle (a,c), beta  [degree]:                                    89.543500
 CELL| Angle (a,b), gamma [degree]:                                    89.730315
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.4     0.00034461      -151.0875646385 -1.51E+02
     2 OT DIIS     0.80E-01    0.4     0.00019341      -151.0875979928 -3.34E-05
     3 OT DIIS     0.80E-01    0.3     0.00011539      -151.0876114580 -1.35E-05
     4 OT DIIS     0.80E-01    0.3     0.00003069      -151.0876189038 -7.45E-06
     5 OT DIIS     0.80E-01    0.7     0.00000882      -151.0876194164 -5.13E-07
     6 OT DIIS     0.80E-01    0.5     0.00000284      -151.0876194555 -3.92E-08
     7 OT DIIS     0.80E-01    1.1     0.00000141      -151.0876194593 -3.75E-09
     8 OT DIIS     0.80E-01    0.4     0.00000051      -151.0876194605 -1.19E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999881        0.0000000119
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000097
  Total charge density g-space grids:           0.0000000097

  Overlap energy of the core charge distribution:               0.00000883222574
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.87872052317836
  Hartree energy:                                             158.27486206203611
  Exchange-correlation energy:                                -34.66259142946058
  Dispersion energy:                                           -0.02893110938000

  Total energy:                                              -151.08761946045232

  outer SCF iter =    1 RMS gradient =   0.51E-06 energy =       -151.0876194605
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.087619460591355

 --------  Informations at step =    10 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0876194606
  Internal Pressure [bar]    =     -3515.3663998889
  Real energy change         =        -0.0001345389
  Predicted change in energy =        -0.0001090370
  Scaling factor             =         0.0000000000
  Step size                  =         0.0193585720
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                6.155

  Convergence check :
  Max. step size             =         0.0193585720
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0078925622
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0048204948
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0019754482
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -3516.3796498889
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     11
 --------------------------

 CELL| Volume [angstrom^3]:                                           174.766021
 CELL| Vector a [angstrom]:       5.071     0.000     0.000   |a| =     5.070535
 CELL| Vector b [angstrom]:       0.028     5.070     0.000   |b| =     5.070548
 CELL| Vector c [angstrom]:       0.065    -0.065     6.798   |c| =     6.798208
 CELL| Angle (b,c), alpha [degree]:                                    90.543262
 CELL| Angle (a,c), beta  [degree]:                                    89.454490
 CELL| Angle (a,b), gamma [degree]:                                    89.680729
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.5     0.00070474      -151.0875112878 -1.51E+02
     2 OT DIIS     0.80E-01    0.4     0.00038447      -151.0876435163 -1.32E-04
     3 OT DIIS     0.80E-01    0.6     0.00023992      -151.0876916936 -4.82E-05
     4 OT DIIS     0.80E-01    0.5     0.00005921      -151.0877248073 -3.31E-05
     5 OT DIIS     0.80E-01    0.3     0.00001614      -151.0877267174 -1.91E-06
     6 OT DIIS     0.80E-01    0.8     0.00000518      -151.0877268508 -1.33E-07
     7 OT DIIS     0.80E-01    0.3     0.00000255      -151.0877268638 -1.30E-08
     8 OT DIIS     0.80E-01    0.3     0.00000099      -151.0877268674 -3.69E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999884        0.0000000116
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000093
  Total charge density g-space grids:           0.0000000093

  Overlap energy of the core charge distribution:               0.00000915646050
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.91989133214648
  Hartree energy:                                             158.24391728237237
  Exchange-correlation energy:                                -34.67283167787298
  Dispersion energy:                                           -0.02902462149942

  Total energy:                                              -151.08772686744496

  outer SCF iter =    1 RMS gradient =   0.99E-06 energy =       -151.0877268674
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.087726867983633

 --------  Informations at step =    11 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0877268680
  Internal Pressure [bar]    =       500.2695402073
  Real energy change         =        -0.0001074074
  Predicted change in energy =        -0.0001133833
  Scaling factor             =         0.0000000000
  Step size                  =         0.0201580044
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                5.032

  Convergence check :
  Max. step size             =         0.0201580044
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0078382598
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0066117847
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0022836281
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       499.2562902073
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     12
 --------------------------

 CELL| Volume [angstrom^3]:                                           174.505643
 CELL| Vector a [angstrom]:       5.065     0.000     0.000   |a| =     5.064658
 CELL| Vector b [angstrom]:       0.031     5.065     0.000   |b| =     5.064681
 CELL| Vector c [angstrom]:       0.071    -0.071     6.803   |c| =     6.803975
 CELL| Angle (b,c), alpha [degree]:                                    90.595807
 CELL| Angle (a,c), beta  [degree]:                                    89.401582
 CELL| Angle (a,b), gamma [degree]:                                    89.651363
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.3     0.00099660      -151.0874394876 -1.51E+02
     2 OT DIIS     0.80E-01    0.5     0.00053536      -151.0876982178 -2.59E-04
     3 OT DIIS     0.80E-01    0.3     0.00033609      -151.0877887404 -9.05E-05
     4 OT DIIS     0.80E-01    0.3     0.00008273      -151.0878539623 -6.52E-05
     5 OT DIIS     0.80E-01    0.3     0.00002104      -151.0878577040 -3.74E-06
     6 OT DIIS     0.80E-01    0.3     0.00000748      -151.0878579237 -2.20E-07
     7 OT DIIS     0.80E-01    0.4     0.00000364      -151.0878579508 -2.71E-08
     8 OT DIIS     0.80E-01    0.4     0.00000114      -151.0878579587 -7.92E-09
     9 OT DIIS     0.80E-01    0.3     0.00000048      -151.0878579594 -7.06E-10

  *** SCF run converged in     9 steps ***


  Electronic density on regular grids:        -63.9999999884        0.0000000116
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000093
  Total charge density g-space grids:           0.0000000093

  Overlap energy of the core charge distribution:               0.00000935451785
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.94500876738647
  Hartree energy:                                             158.22498008305644
  Exchange-correlation energy:                                -34.67908952183165
  Dispersion energy:                                           -0.02907830346257

  Total energy:                                              -151.08785795938539

  outer SCF iter =    1 RMS gradient =   0.48E-06 energy =       -151.0878579594
  outer SCF loop converged in   1 iterations or    9 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.087857959512263

 --------  Informations at step =    12 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0878579595
  Internal Pressure [bar]    =      2941.8141820503
  Real energy change         =        -0.0001310915
  Predicted change in energy =        -0.0000856194
  Scaling factor             =         0.0000000000
  Step size                  =         0.0120305750
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                4.600

  Convergence check :
  Max. step size             =         0.0120305750
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0045560797
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0041182737
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0018459089
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      2940.8009320503
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     13
 --------------------------

 CELL| Volume [angstrom^3]:                                           173.954754
 CELL| Vector a [angstrom]:       5.051     0.000     0.000   |a| =     5.051366
 CELL| Vector b [angstrom]:       0.037     5.051     0.000   |b| =     5.051420
 CELL| Vector c [angstrom]:       0.086    -0.086     6.818   |c| =     6.818591
 CELL| Angle (b,c), alpha [degree]:                                    90.717934
 CELL| Angle (a,c), beta  [degree]:                                    89.278274
 CELL| Angle (a,b), gamma [degree]:                                    89.580730
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.3     0.00077558      -151.0878087805 -1.51E+02
     2 OT DIIS     0.80E-01    0.4     0.00042646      -151.0879715789 -1.63E-04
     3 OT DIIS     0.80E-01    0.5     0.00026336      -151.0880325621 -6.10E-05
     4 OT DIIS     0.80E-01    0.3     0.00006671      -151.0880721529 -3.96E-05
     5 OT DIIS     0.80E-01    0.4     0.00001853      -151.0880745795 -2.43E-06
     6 OT DIIS     0.80E-01    0.6     0.00000624      -151.0880747523 -1.73E-07
     7 OT DIIS     0.80E-01    0.7     0.00000304      -151.0880747712 -1.89E-08
     8 OT DIIS     0.80E-01    0.9     0.00000111      -151.0880747766 -5.42E-09
     9 OT DIIS     0.80E-01    0.7     0.00000048      -151.0880747773 -6.72E-10

  *** SCF run converged in     9 steps ***


  Electronic density on regular grids:        -63.9999999886        0.0000000114
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000091
  Total charge density g-space grids:           0.0000000091

  Overlap energy of the core charge distribution:               0.00000951907864
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.96508171437934
  Hartree energy:                                             158.21002996736260
  Exchange-correlation energy:                                -34.68431063104366
  Dispersion energy:                                           -0.02919700797525

  Total energy:                                              -151.08807477725026

  outer SCF iter =    1 RMS gradient =   0.48E-06 energy =       -151.0880747773
  outer SCF loop converged in   1 iterations or    9 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088074777379802

 --------  Informations at step =    13 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0880747774
  Internal Pressure [bar]    =      4919.5715358764
  Real energy change         =        -0.0002168179
  Predicted change in energy =        -0.0001489726
  Scaling factor             =         0.0000000000
  Step size                  =         0.0281228159
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                6.033

  Convergence check :
  Max. step size             =         0.0281228159
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0105037136
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0057453045
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0023581660
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      4918.5582858764
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     14
 --------------------------

 CELL| Volume [angstrom^3]:                                           173.264823
 CELL| Vector a [angstrom]:       5.034     0.000     0.000   |a| =     5.033839
 CELL| Vector b [angstrom]:       0.045     5.034     0.000   |b| =     5.033949
 CELL| Vector c [angstrom]:       0.106    -0.106     6.838   |c| =     6.839504
 CELL| Angle (b,c), alpha [degree]:                                    90.882192
 CELL| Angle (a,c), beta  [degree]:                                    89.111855
 CELL| Angle (a,b), gamma [degree]:                                    89.482833
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.6     0.00026585      -151.0882206643 -1.51E+02
     2 OT DIIS     0.80E-01    0.4     0.00015183      -151.0882415273 -2.09E-05
     3 OT DIIS     0.80E-01    0.7     0.00008081      -151.0882510987 -9.57E-06
     4 OT DIIS     0.80E-01    0.4     0.00002497      -151.0882546270 -3.53E-06
     5 OT DIIS     0.80E-01    0.6     0.00000758      -151.0882549599 -3.33E-07
     6 OT DIIS     0.80E-01    0.4     0.00000324      -151.0882549866 -2.66E-08
     7 OT DIIS     0.80E-01    0.7     0.00000132      -151.0882549920 -5.47E-09
     8 OT DIIS     0.80E-01    0.6     0.00000047      -151.0882549931 -1.05E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999888        0.0000000112
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000089
  Total charge density g-space grids:           0.0000000089

  Overlap energy of the core charge distribution:               0.00000946313730
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.95882090807756
  Hartree energy:                                             158.21515048710492
  Exchange-correlation energy:                                -34.68319781497674
  Dispersion energy:                                           -0.02934969735776

  Total energy:                                              -151.08825499306664

  outer SCF iter =    1 RMS gradient =   0.47E-06 energy =       -151.0882549931
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088254993189310

 --------  Informations at step =    14 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0882549932
  Internal Pressure [bar]    =      4328.4125586850
  Real energy change         =        -0.0001802158
  Predicted change in energy =        -0.0001435806
  Scaling factor             =         0.0000000000
  Step size                  =         0.0384560561
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                5.666

  Convergence check :
  Max. step size             =         0.0384560561
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0140234281
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0041695273
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0020326264
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      4327.3993086850
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     15
 --------------------------

 CELL| Volume [angstrom^3]:                                           172.898862
 CELL| Vector a [angstrom]:       5.024     0.000     0.000   |a| =     5.023691
 CELL| Vector b [angstrom]:       0.051     5.024     0.000   |b| =     5.023858
 CELL| Vector c [angstrom]:       0.118    -0.119     6.851   |c| =     6.853045
 CELL| Angle (b,c), alpha [degree]:                                    90.981088
 CELL| Angle (a,c), beta  [degree]:                                    89.011316
 CELL| Angle (a,b), gamma [degree]:                                    89.422569
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.2     0.00032076      -151.0882874499 -1.51E+02
     2 OT DIIS     0.80E-01    0.3     0.00019402      -151.0883197069 -3.23E-05
     3 OT DIIS     0.80E-01    0.3     0.00007519      -151.0883391125 -1.94E-05
     4 OT DIIS     0.80E-01    0.3     0.00001761      -151.0883424641 -3.35E-06
     5 OT DIIS     0.80E-01    0.3     0.00000873      -151.0883425933 -1.29E-07
     6 OT DIIS     0.80E-01    0.3     0.00000272      -151.0883426350 -4.17E-08
     7 OT DIIS     0.80E-01    0.3     0.00000142      -151.0883426386 -3.64E-09
     8 OT DIIS     0.80E-01    0.3     0.00000056      -151.0883426398 -1.19E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999890        0.0000000110
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000087
  Total charge density g-space grids:           0.0000000087

  Overlap energy of the core charge distribution:               0.00000930734789
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.94026431727710
  Hartree energy:                                             158.22942255207587
  Exchange-correlation energy:                                -34.67891758223167
  Dispersion energy:                                           -0.02943289522974

  Total energy:                                              -151.08834263981240

  outer SCF iter =    1 RMS gradient =   0.56E-06 energy =       -151.0883426398
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088342639984944

 --------  Informations at step =    15 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0883426400
  Internal Pressure [bar]    =      2515.1690431802
  Real energy change         =        -0.0000876468
  Predicted change in energy =        -0.0000640673
  Scaling factor             =         0.0000000000
  Step size                  =         0.0248363266
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.501

  Convergence check :
  Max. step size             =         0.0248363266
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0081913443
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0024542243
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0012065273
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      2514.1557931802
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     16
 --------------------------

 CELL| Volume [angstrom^3]:                                           172.707031
 CELL| Vector a [angstrom]:       5.017     0.000     0.000   |a| =     5.017229
 CELL| Vector b [angstrom]:       0.054     5.017     0.000   |b| =     5.017453
 CELL| Vector c [angstrom]:       0.127    -0.127     6.861   |c| =     6.863374
 CELL| Angle (b,c), alpha [degree]:                                    91.052291
 CELL| Angle (a,c), beta  [degree]:                                    88.938783
 CELL| Angle (a,b), gamma [degree]:                                    89.379021
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.3     0.00017842      -151.0884033489 -1.51E+02
     2 OT DIIS     0.80E-01    0.4     0.00010442      -151.0884128794 -9.53E-06
     3 OT DIIS     0.80E-01    0.4     0.00005495      -151.0884175879 -4.71E-06
     4 OT DIIS     0.80E-01    0.3     0.00001440      -151.0884193170 -1.73E-06
     5 OT DIIS     0.80E-01    0.5     0.00000487      -151.0884194262 -1.09E-07
     6 OT DIIS     0.80E-01    0.4     0.00000176      -151.0884194384 -1.22E-08
     7 OT DIIS     0.80E-01    0.4     0.00000090      -151.0884194398 -1.41E-09

  *** SCF run converged in     7 steps ***


  Electronic density on regular grids:        -63.9999999890        0.0000000110
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000086
  Total charge density g-space grids:           0.0000000086

  Overlap energy of the core charge distribution:               0.00000915260735
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.92095738389284
  Hartree energy:                                             158.24414472531416
  Exchange-correlation energy:                                -34.67436358028559
  Dispersion energy:                                           -0.02947878231109

  Total energy:                                              -151.08841943983421

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =       -151.0884194398
  outer SCF loop converged in   1 iterations or    7 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088419440321815

 --------  Informations at step =    16 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0884194403
  Internal Pressure [bar]    =       622.0408054660
  Real energy change         =        -0.0000768003
  Predicted change in energy =        -0.0000529512
  Scaling factor             =         0.0000000000
  Step size                  =         0.0189242353
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.957

  Convergence check :
  Max. step size             =         0.0189242353
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0057803174
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0030610272
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0012843602
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       621.0275554660
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     17
 --------------------------

 CELL| Volume [angstrom^3]:                                           172.524792
 CELL| Vector a [angstrom]:       5.010     0.000     0.000   |a| =     5.009559
 CELL| Vector b [angstrom]:       0.059     5.009     0.000   |b| =     5.009841
 CELL| Vector c [angstrom]:       0.139    -0.139     6.875   |c| =     6.877591
 CELL| Angle (b,c), alpha [degree]:                                    91.147192
 CELL| Angle (a,c), beta  [degree]:                                    88.842113
 CELL| Angle (a,b), gamma [degree]:                                    89.321651
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    1.0     0.00034508      -151.0884547712 -1.51E+02
     2 OT DIIS     0.80E-01    1.0     0.00018981      -151.0884878713 -3.31E-05
     3 OT DIIS     0.80E-01    0.7     0.00011368      -151.0885009454 -1.31E-05
     4 OT DIIS     0.80E-01    0.5     0.00002701      -151.0885084499 -7.50E-06
     5 OT DIIS     0.80E-01    0.6     0.00000792      -151.0885088373 -3.87E-07
     6 OT DIIS     0.80E-01    0.7     0.00000252      -151.0885088694 -3.21E-08
     7 OT DIIS     0.80E-01    0.4     0.00000121      -151.0885088725 -3.15E-09
     8 OT DIIS     0.80E-01    0.5     0.00000050      -151.0885088734 -8.45E-10

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999890        0.0000000110
  Core density on regular grids:               63.9999999976       -0.0000000024
  Total charge density on r-space grids:        0.0000000086
  Total charge density g-space grids:           0.0000000086

  Overlap energy of the core charge distribution:               0.00000901431828
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.90280161959140
  Hartree energy:                                             158.25798759344150
  Exchange-correlation energy:                                -34.67009541259160
  Dispersion energy:                                           -0.02952334909452

  Total energy:                                              -151.08850887338684

  outer SCF iter =    1 RMS gradient =   0.50E-06 energy =       -151.0885088734
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088508873525370

 --------  Informations at step =    17 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0885088735
  Internal Pressure [bar]    =     -1149.2533406562
  Real energy change         =        -0.0000894332
  Predicted change in energy =        -0.0000746251
  Scaling factor             =         0.0000000000
  Step size                  =         0.0260048243
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                6.912

  Convergence check :
  Max. step size             =         0.0260048243
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0078935992
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0073739825
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0024460088
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -1150.2665906562
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     18
 --------------------------

 CELL| Volume [angstrom^3]:                                           172.368317
 CELL| Vector a [angstrom]:       5.002     0.000     0.000   |a| =     5.001556
 CELL| Vector b [angstrom]:       0.065     5.001     0.000   |b| =     5.001858
 CELL| Vector c [angstrom]:       0.153    -0.153     6.891   |c| =     6.894002
 CELL| Angle (b,c), alpha [degree]:                                    91.256866
 CELL| Angle (a,c), beta  [degree]:                                    88.730476
 CELL| Angle (a,b), gamma [degree]:                                    89.256416
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.4     0.00064198      -151.0884348111 -1.51E+02
     2 OT DIIS     0.80E-01    0.7     0.00034073      -151.0885444423 -1.10E-04
     3 OT DIIS     0.80E-01    0.4     0.00021081      -151.0885836858 -3.92E-05
     4 OT DIIS     0.80E-01    0.4     0.00004831      -151.0886096952 -2.60E-05
     5 OT DIIS     0.80E-01    0.3     0.00001180      -151.0886109401 -1.24E-06
     6 OT DIIS     0.80E-01    0.3     0.00000477      -151.0886110060 -6.59E-08
     7 OT DIIS     0.80E-01    0.5     0.00000220      -151.0886110170 -1.10E-08
     8 OT DIIS     0.80E-01    0.3     0.00000078      -151.0886110198 -2.86E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999891        0.0000000109
  Core density on regular grids:               63.9999999976       -0.0000000024
  Total charge density on r-space grids:        0.0000000085
  Total charge density g-space grids:           0.0000000085

  Overlap energy of the core charge distribution:               0.00000898515461
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.89881819727125
  Hartree energy:                                             158.26105866510622
  Exchange-correlation energy:                                -34.66924795863162
  Dispersion energy:                                           -0.02956056968614

  Total energy:                                              -151.08861101983763

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =       -151.0886110198
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088611020158936

 --------  Informations at step =    18 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0886110202
  Internal Pressure [bar]    =     -1527.7138363904
  Real energy change         =        -0.0001021466
  Predicted change in energy =        -0.0000901517
  Scaling factor             =         0.0000000000
  Step size                  =         0.0299178864
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                4.280

  Convergence check :
  Max. step size             =         0.0299178864
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0092749212
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0072344362
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0026727813
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -1528.7270863904
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     19
 --------------------------

 CELL| Volume [angstrom^3]:                                           172.289401
 CELL| Vector a [angstrom]:       4.997     0.000     0.000   |a| =     4.997039
 CELL| Vector b [angstrom]:       0.068     4.997     0.000   |b| =     4.997295
 CELL| Vector c [angstrom]:       0.161    -0.162     6.900   |c| =     6.903828
 CELL| Angle (b,c), alpha [degree]:                                    91.326573
 CELL| Angle (a,c), beta  [degree]:                                    88.659750
 CELL| Angle (a,b), gamma [degree]:                                    89.216372
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.3     0.00082038      -151.0884080007 -1.51E+02
     2 OT DIIS     0.80E-01    0.7     0.00044376      -151.0885911110 -1.83E-04
     3 OT DIIS     0.80E-01    0.6     0.00027100      -151.0886599900 -6.89E-05
     4 OT DIIS     0.80E-01    0.4     0.00006314      -151.0887028634 -4.29E-05
     5 OT DIIS     0.80E-01    0.4     0.00001801      -151.0887049728 -2.11E-06
     6 OT DIIS     0.80E-01    0.2     0.00000776      -151.0887051214 -1.49E-07
     7 OT DIIS     0.80E-01    0.3     0.00000351      -151.0887051494 -2.80E-08
     8 OT DIIS     0.80E-01    0.3     0.00000133      -151.0887051566 -7.17E-09
     9 OT DIIS     0.80E-01    0.3     0.00000058      -151.0887051576 -9.87E-10

  *** SCF run converged in     9 steps ***


  Electronic density on regular grids:        -63.9999999891        0.0000000109
  Core density on regular grids:               63.9999999976       -0.0000000024
  Total charge density on r-space grids:        0.0000000085
  Total charge density g-space grids:           0.0000000085

  Overlap energy of the core charge distribution:               0.00000914309249
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.91911381477759
  Hartree energy:                                             158.24566085637062
  Exchange-correlation energy:                                -34.67422400837550
  Dispersion energy:                                           -0.02957662441691

  Total energy:                                              -151.08870515760361

  outer SCF iter =    1 RMS gradient =   0.58E-06 energy =       -151.0887051576
  outer SCF loop converged in   1 iterations or    9 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088705157800092

 --------  Informations at step =    19 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0887051578
  Internal Pressure [bar]    =       473.6939108447
  Real energy change         =        -0.0000941376
  Predicted change in energy =        -0.0000614823
  Scaling factor             =         0.0000000000
  Step size                  =         0.0178208036
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                4.567

  Convergence check :
  Max. step size             =         0.0178208036
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0056261306
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0037423842
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0015840618
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       472.6806608447
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     20
 --------------------------

 CELL| Volume [angstrom^3]:                                           172.152405
 CELL| Vector a [angstrom]:       4.990     0.000     0.000   |a| =     4.989910
 CELL| Vector b [angstrom]:       0.074     4.990     0.000   |b| =     4.990106
 CELL| Vector c [angstrom]:       0.175    -0.175     6.914   |c| =     6.918877
 CELL| Angle (b,c), alpha [degree]:                                    91.430469
 CELL| Angle (a,c), beta  [degree]:                                    88.554086
 CELL| Angle (a,b), gamma [degree]:                                    89.155916
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    1.1     0.00060128      -151.0886054831 -1.51E+02
     2 OT DIIS     0.80E-01    0.5     0.00033516      -151.0887081890 -1.03E-04
     3 OT DIIS     0.80E-01    0.5     0.00019432      -151.0887508484 -4.27E-05
     4 OT DIIS     0.80E-01    0.3     0.00004868      -151.0887725345 -2.17E-05
     5 OT DIIS     0.80E-01    0.3     0.00001453      -151.0887737960 -1.26E-06
     6 OT DIIS     0.80E-01    0.4     0.00000517      -151.0887738994 -1.03E-07
     7 OT DIIS     0.80E-01    1.1     0.00000256      -151.0887739109 -1.15E-08
     8 OT DIIS     0.80E-01    0.6     0.00000094      -151.0887739147 -3.82E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999892        0.0000000108
  Core density on regular grids:               63.9999999976       -0.0000000024
  Total charge density on r-space grids:        0.0000000084
  Total charge density g-space grids:           0.0000000084

  Overlap energy of the core charge distribution:               0.00000940656749
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.95179023161455
  Hartree energy:                                             158.22094960138651
  Exchange-correlation energy:                                -34.68223052697650
  Dispersion energy:                                           -0.02960428826422

  Total energy:                                              -151.08877391472407

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =       -151.0887739147
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088773915196015

 --------  Informations at step =    20 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0887739152
  Internal Pressure [bar]    =      3729.6298841977
  Real energy change         =        -0.0000687574
  Predicted change in energy =        -0.0000579419
  Scaling factor             =         0.0000000000
  Step size                  =         0.0272394856
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                6.688

  Convergence check :
  Max. step size             =         0.0272394856
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0079726556
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0014658858
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0007344032
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      3728.6166341977
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     21
 --------------------------

 CELL| Volume [angstrom^3]:                                           172.168553
 CELL| Vector a [angstrom]:       4.988     0.000     0.000   |a| =     4.988007
 CELL| Vector b [angstrom]:       0.076     4.988     0.000   |b| =     4.988184
 CELL| Vector c [angstrom]:       0.180    -0.181     6.920   |c| =     6.925134
 CELL| Angle (b,c), alpha [degree]:                                    91.471110
 CELL| Angle (a,c), beta  [degree]:                                    88.512748
 CELL| Angle (a,b), gamma [degree]:                                    89.132106
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.3     0.00050079      -151.0886703417 -1.51E+02
     2 OT DIIS     0.80E-01    0.4     0.00029358      -151.0887471234 -7.68E-05
     3 OT DIIS     0.80E-01    0.3     0.00013166      -151.0887877371 -4.06E-05
     4 OT DIIS     0.80E-01    0.5     0.00004178      -151.0887971297 -9.39E-06
     5 OT DIIS     0.80E-01    0.2     0.00001348      -151.0887980158 -8.86E-07
     6 OT DIIS     0.80E-01    0.5     0.00000509      -151.0887981014 -8.56E-08
     7 OT DIIS     0.80E-01    0.3     0.00000202      -151.0887981138 -1.24E-08
     8 OT DIIS     0.80E-01    0.3     0.00000080      -151.0887981161 -2.35E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999892        0.0000000108
  Core density on regular grids:               63.9999999976       -0.0000000024
  Total charge density on r-space grids:        0.0000000084
  Total charge density g-space grids:           0.0000000084

  Overlap energy of the core charge distribution:               0.00000946380842
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.95832497891911
  Hartree energy:                                             158.21594600265195
  Exchange-correlation energy:                                -34.68378811764973
  Dispersion energy:                                           -0.02960210481761

  Total energy:                                              -151.08879811613977

  outer SCF iter =    1 RMS gradient =   0.80E-06 energy =       -151.0887981161
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088798116512663

 --------  Informations at step =    21 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0887981165
  Internal Pressure [bar]    =      4387.7076426819
  Real energy change         =        -0.0000242013
  Predicted change in energy =        -0.0000149675
  Scaling factor             =         0.0000000000
  Step size                  =         0.0113291914
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.990

  Convergence check :
  Max. step size             =         0.0113291914
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0031180188
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0017670093
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0008624933
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      4386.6943926819
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     22
 --------------------------

 CELL| Volume [angstrom^3]:                                           172.297933
 CELL| Vector a [angstrom]:       4.984     0.000     0.000   |a| =     4.983939
 CELL| Vector b [angstrom]:       0.081     4.983     0.000   |b| =     4.984067
 CELL| Vector c [angstrom]:       0.193    -0.194     6.937   |c| =     6.942547
 CELL| Angle (b,c), alpha [degree]:                                    91.576147
 CELL| Angle (a,c), beta  [degree]:                                    88.405776
 CELL| Angle (a,b), gamma [degree]:                                    89.069736
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.2     0.00054127      -151.0886991901 -1.51E+02
     2 OT DIIS     0.80E-01    0.5     0.00031959      -151.0887898959 -9.07E-05
     3 OT DIIS     0.80E-01    0.3     0.00013025      -151.0888402775 -5.04E-05
     4 OT DIIS     0.80E-01    0.5     0.00004138      -151.0888495132 -9.24E-06
     5 OT DIIS     0.80E-01    0.3     0.00001437      -151.0888503154 -8.02E-07
     6 OT DIIS     0.80E-01    0.7     0.00000415      -151.0888504183 -1.03E-07
     7 OT DIIS     0.80E-01    0.4     0.00000194      -151.0888504263 -7.98E-09
     8 OT DIIS     0.80E-01    0.2     0.00000067      -151.0888504286 -2.25E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999892        0.0000000108
  Core density on regular grids:               63.9999999976       -0.0000000024
  Total charge density on r-space grids:        0.0000000084
  Total charge density g-space grids:           0.0000000084

  Overlap energy of the core charge distribution:               0.00000949245288
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.96047681637967
  Hartree energy:                                             158.21411318301344
  Exchange-correlation energy:                                -34.68418078750990
  Dispersion energy:                                           -0.02958079384759

  Total energy:                                              -151.08885042856340

  outer SCF iter =    1 RMS gradient =   0.67E-06 energy =       -151.0888504286
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088850428802488

 --------  Informations at step =    22 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0888504288
  Internal Pressure [bar]    =      4640.1771600968
  Real energy change         =        -0.0000523123
  Predicted change in energy =        -0.0000392384
  Scaling factor             =         0.0000000000
  Step size                  =         0.0315531958
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                4.134

  Convergence check :
  Max. step size             =         0.0315531958
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0081791143
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0021510805
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0008793374
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      4639.1639100968
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     23
 --------------------------

 CELL| Volume [angstrom^3]:                                           172.525701
 CELL| Vector a [angstrom]:       4.985     0.000     0.000   |a| =     4.984679
 CELL| Vector b [angstrom]:       0.083     4.984     0.000   |b| =     4.984759
 CELL| Vector c [angstrom]:       0.198    -0.199     6.944   |c| =     6.950047
 CELL| Angle (b,c), alpha [degree]:                                    91.615382
 CELL| Angle (a,c), beta  [degree]:                                    88.366079
 CELL| Angle (a,b), gamma [degree]:                                    89.047176
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.2     0.00056320      -151.0887104786 -1.51E+02
     2 OT DIIS     0.80E-01    0.4     0.00033366      -151.0888090659 -9.86E-05
     3 OT DIIS     0.80E-01    0.6     0.00013067      -151.0888649097 -5.58E-05
     4 OT DIIS     0.80E-01    1.0     0.00003828      -151.0888744445 -9.53E-06
     5 OT DIIS     0.80E-01    0.5     0.00001473      -151.0888750888 -6.44E-07
     6 OT DIIS     0.80E-01    0.5     0.00000380      -151.0888751990 -1.10E-07
     7 OT DIIS     0.80E-01    0.3     0.00000198      -151.0888752051 -6.12E-09
     8 OT DIIS     0.80E-01    0.5     0.00000068      -151.0888752074 -2.34E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999892        0.0000000108
  Core density on regular grids:               63.9999999976       -0.0000000024
  Total charge density on r-space grids:        0.0000000084
  Total charge density g-space grids:           0.0000000084

  Overlap energy of the core charge distribution:               0.00000943816700
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.95263877454730
  Hartree energy:                                             158.21980034988502
  Exchange-correlation energy:                                -34.68209748122416
  Dispersion energy:                                           -0.02953794976216

  Total energy:                                              -151.08887520743886

  outer SCF iter =    1 RMS gradient =   0.68E-06 energy =       -151.0888752074
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088875207684339

 --------  Informations at step =    23 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0888752077
  Internal Pressure [bar]    =      3885.4037699666
  Real energy change         =        -0.0000247789
  Predicted change in energy =        -0.0000174698
  Scaling factor             =         0.0000000000
  Step size                  =         0.0136426717
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                5.125

  Convergence check :
  Max. step size             =         0.0136426717
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0034155672
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0016241580
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0006281926
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      3884.3905199666
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     24
 --------------------------

 CELL| Volume [angstrom^3]:                                           172.846262
 CELL| Vector a [angstrom]:       4.987     0.000     0.000   |a| =     4.987188
 CELL| Vector b [angstrom]:       0.084     4.987     0.000   |b| =     4.987213
 CELL| Vector c [angstrom]:       0.202    -0.203     6.950   |c| =     6.956268
 CELL| Angle (b,c), alpha [degree]:                                    91.643771
 CELL| Angle (a,c), beta  [degree]:                                    88.337601
 CELL| Angle (a,b), gamma [degree]:                                    89.032043
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.5     0.00032981      -151.0888376893 -1.51E+02
     2 OT DIIS     0.80E-01    0.6     0.00019219      -151.0888706669 -3.30E-05
     3 OT DIIS     0.80E-01    0.5     0.00009165      -151.0888874700 -1.68E-05
     4 OT DIIS     0.80E-01    0.5     0.00002731      -151.0888921022 -4.63E-06
     5 OT DIIS     0.80E-01    0.5     0.00000842      -151.0888924923 -3.90E-07
     6 OT DIIS     0.80E-01    0.7     0.00000274      -151.0888925270 -3.46E-08
     7 OT DIIS     0.80E-01    0.3     0.00000123      -151.0888925301 -3.16E-09
     8 OT DIIS     0.80E-01    0.4     0.00000043      -151.0888925310 -8.86E-10

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999892        0.0000000108
  Core density on regular grids:               63.9999999976       -0.0000000024
  Total charge density on r-space grids:        0.0000000085
  Total charge density g-space grids:           0.0000000085

  Overlap energy of the core charge distribution:               0.00000935829031
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.94138432007439
  Hartree energy:                                             158.22800187675520
  Exchange-correlation energy:                                -34.67912361937581
  Dispersion energy:                                           -0.02947612771540

  Total energy:                                              -151.08889253102319

  outer SCF iter =    1 RMS gradient =   0.43E-06 energy =       -151.0888925310
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088892531118631

 --------  Informations at step =    24 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0888925311
  Internal Pressure [bar]    =      2787.3874134027
  Real energy change         =        -0.0000173234
  Predicted change in energy =        -0.0000145562
  Scaling factor             =         0.0000000000
  Step size                  =         0.0113636848
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                4.927

  Convergence check :
  Max. step size             =         0.0113636848
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0028772349
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0015467878
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0007857569
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      2786.3741634027
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     25
 --------------------------

 CELL| Volume [angstrom^3]:                                           173.301504
 CELL| Vector a [angstrom]:       4.991     0.000     0.000   |a| =     4.991327
 CELL| Vector b [angstrom]:       0.086     4.991     0.000   |b| =     4.991275
 CELL| Vector c [angstrom]:       0.206    -0.207     6.957   |c| =     6.963387
 CELL| Angle (b,c), alpha [degree]:                                    91.674546
 CELL| Angle (a,c), beta  [degree]:                                    88.306945
 CELL| Angle (a,b), gamma [degree]:                                    89.017026
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.3     0.00030465      -151.0888729117 -1.51E+02
     2 OT DIIS     0.80E-01    0.3     0.00016277      -151.0888978596 -2.49E-05
     3 OT DIIS     0.80E-01    0.3     0.00010008      -151.0889069781 -9.12E-06
     4 OT DIIS     0.80E-01    0.3     0.00002313      -151.0889128411 -5.86E-06
     5 OT DIIS     0.80E-01    0.3     0.00000589      -151.0889131262 -2.85E-07
     6 OT DIIS     0.80E-01    0.6     0.00000214      -151.0889131432 -1.70E-08
     7 OT DIIS     0.80E-01    0.5     0.00000108      -151.0889131452 -2.07E-09
     8 OT DIIS     0.80E-01    0.5     0.00000040      -151.0889131459 -6.80E-10

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999891        0.0000000109
  Core density on regular grids:               63.9999999976       -0.0000000024
  Total charge density on r-space grids:        0.0000000085
  Total charge density g-space grids:           0.0000000085

  Overlap energy of the core charge distribution:               0.00000926638000
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.92811764612721
  Hartree energy:                                             158.23760929477484
  Exchange-correlation energy:                                -34.67557374120299
  Dispersion energy:                                           -0.02938727293016

  Total energy:                                              -151.08891314590301

  outer SCF iter =    1 RMS gradient =   0.40E-06 energy =       -151.0889131459
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088913145987902

 --------  Informations at step =    25 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0889131460
  Internal Pressure [bar]    =      1499.2982556079
  Real energy change         =        -0.0000206149
  Predicted change in energy =        -0.0000182117
  Scaling factor             =         0.0000000000
  Step size                  =         0.0130211623
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                4.356

  Convergence check :
  Max. step size             =         0.0130211623
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0033661687
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0025977944
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0009768094
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      1498.2850056079
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     26
 --------------------------

 CELL| Volume [angstrom^3]:                                           173.680386
 CELL| Vector a [angstrom]:       4.995     0.000     0.000   |a| =     4.994776
 CELL| Vector b [angstrom]:       0.087     4.994     0.000   |b| =     4.994646
 CELL| Vector c [angstrom]:       0.209    -0.211     6.963   |c| =     6.969323
 CELL| Angle (b,c), alpha [degree]:                                    91.702966
 CELL| Angle (a,c), beta  [degree]:                                    88.278667
 CELL| Angle (a,b), gamma [degree]:                                    89.004113
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.5     0.00034675      -151.0888918333 -1.51E+02
     2 OT DIIS     0.80E-01    0.5     0.00018466      -151.0889240294 -3.22E-05
     3 OT DIIS     0.80E-01    0.3     0.00011375      -151.0889356967 -1.17E-05
     4 OT DIIS     0.80E-01    0.2     0.00002638      -151.0889432665 -7.57E-06
     5 OT DIIS     0.80E-01    0.3     0.00000684      -151.0889436364 -3.70E-07
     6 OT DIIS     0.80E-01    0.3     0.00000314      -151.0889436567 -2.04E-08
     7 OT DIIS     0.80E-01    0.2     0.00000128      -151.0889436615 -4.77E-09
     8 OT DIIS     0.80E-01    0.4     0.00000050      -151.0889436625 -9.31E-10

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999890        0.0000000110
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000086
  Total charge density g-space grids:           0.0000000086

  Overlap energy of the core charge distribution:               0.00000924249550
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.92369201005691
  Hartree energy:                                             158.24059106934507
  Exchange-correlation energy:                                -34.67423551249024
  Dispersion energy:                                           -0.02931213280915

  Total energy:                                              -151.08894366245380

  outer SCF iter =    1 RMS gradient =   0.50E-06 energy =       -151.0889436625
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.088943662593522

 --------  Informations at step =    26 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0889436626
  Internal Pressure [bar]    =      1073.8968460989
  Real energy change         =        -0.0000305166
  Predicted change in energy =        -0.0000171835
  Scaling factor             =         0.0000000000
  Step size                  =         0.0108113300
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.936

  Convergence check :
  Max. step size             =         0.0108113300
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0027868448
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0025070444
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0009453605
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      1072.8835960989
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     27
 --------------------------

 CELL| Volume [angstrom^3]:                                           175.063000
 CELL| Vector a [angstrom]:       5.005     0.000     0.000   |a| =     5.004637
 CELL| Vector b [angstrom]:       0.094     5.003     0.000   |b| =     5.004212
 CELL| Vector c [angstrom]:       0.229    -0.231     6.991   |c| =     6.998955
 CELL| Angle (b,c), alpha [degree]:                                    91.858966
 CELL| Angle (a,c), beta  [degree]:                                    88.121819
 CELL| Angle (a,b), gamma [degree]:                                    88.927727
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.5     0.00039663      -151.0889454021 -1.51E+02
     2 OT DIIS     0.80E-01    0.8     0.00023349      -151.0889933172 -4.79E-05
     3 OT DIIS     0.80E-01    0.4     0.00011120      -151.0890183891 -2.51E-05
     4 OT DIIS     0.80E-01    0.4     0.00003211      -151.0890253259 -6.94E-06
     5 OT DIIS     0.80E-01    0.3     0.00001068      -151.0890258653 -5.39E-07
     6 OT DIIS     0.80E-01    0.3     0.00000294      -151.0890259261 -6.08E-08
     7 OT DIIS     0.80E-01    0.6     0.00000158      -151.0890259301 -4.07E-09
     8 OT DIIS     0.80E-01    0.6     0.00000066      -151.0890259316 -1.45E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999887        0.0000000113
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000089
  Total charge density g-space grids:           0.0000000089

  Overlap energy of the core charge distribution:               0.00000923921856
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.91800273332447
  Hartree energy:                                             158.24358503852662
  Exchange-correlation energy:                                -34.67189603303832
  Dispersion energy:                                           -0.02903857056091

  Total energy:                                              -151.08902593158143

  outer SCF iter =    1 RMS gradient =   0.66E-06 energy =       -151.0890259316
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089025931824295

 --------  Informations at step =    27 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0890259318
  Internal Pressure [bar]    =       571.6041258340
  Real energy change         =        -0.0000822692
  Predicted change in energy =        -0.0000684043
  Scaling factor             =         0.0000000000
  Step size                  =         0.0536295861
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                5.275

  Convergence check :
  Max. step size             =         0.0536295861
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0129291649
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0014759688
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0007125840
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       570.5908758340
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     28
 --------------------------

 CELL| Volume [angstrom^3]:                                           175.571812
 CELL| Vector a [angstrom]:       5.008     0.000     0.000   |a| =     5.007507
 CELL| Vector b [angstrom]:       0.097     5.006     0.000   |b| =     5.006959
 CELL| Vector c [angstrom]:       0.239    -0.241     7.004   |c| =     7.012137
 CELL| Angle (b,c), alpha [degree]:                                    91.933237
 CELL| Angle (a,c), beta  [degree]:                                    88.046811
 CELL| Angle (a,b), gamma [degree]:                                    88.890684
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.5     0.00066665      -151.0888127464 -1.51E+02
     2 OT DIIS     0.80E-01    0.3     0.00040338      -151.0889523863 -1.40E-04
     3 OT DIIS     0.80E-01    0.5     0.00015083      -151.0890370027 -8.46E-05
     4 OT DIIS     0.80E-01    0.3     0.00003604      -151.0890504508 -1.34E-05
     5 OT DIIS     0.80E-01    0.4     0.00001867      -151.0890509441 -4.93E-07
     6 OT DIIS     0.80E-01    0.3     0.00000556      -151.0890511322 -1.88E-07
     7 OT DIIS     0.80E-01    0.3     0.00000299      -151.0890511474 -1.52E-08
     8 OT DIIS     0.80E-01    0.3     0.00000118      -151.0890511529 -5.52E-09
     9 OT DIIS     0.80E-01    0.2     0.00000055      -151.0890511537 -8.33E-10

  *** SCF run converged in     9 steps ***


  Electronic density on regular grids:        -63.9999999886        0.0000000114
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000091
  Total charge density g-space grids:           0.0000000091

  Overlap energy of the core charge distribution:               0.00000926321797
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.91896622226180
  Hartree energy:                                             158.24236825546089
  Exchange-correlation energy:                                -34.67176818294696
  Dispersion energy:                                           -0.02893837267060

  Total energy:                                              -151.08905115372878

  outer SCF iter =    1 RMS gradient =   0.55E-06 energy =       -151.0890511537
  outer SCF loop converged in   1 iterations or    9 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089051153915648

 --------  Informations at step =    28 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0890511539
  Internal Pressure [bar]    =       682.3178544851
  Real energy change         =        -0.0000252221
  Predicted change in energy =        -0.0000155232
  Scaling factor             =         0.0000000000
  Step size                  =         0.0237011520
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                4.445

  Convergence check :
  Max. step size             =         0.0237011520
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0057123938
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0015385036
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0006591333
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       681.3046044851
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     29
 --------------------------

 CELL| Volume [angstrom^3]:                                           176.635172
 CELL| Vector a [angstrom]:       5.013     0.000     0.000   |a| =     5.013097
 CELL| Vector b [angstrom]:       0.104     5.011     0.000   |b| =     5.012312
 CELL| Vector c [angstrom]:       0.260    -0.263     7.031   |c| =     7.040878
 CELL| Angle (b,c), alpha [degree]:                                    92.095683
 CELL| Angle (a,c), beta  [degree]:                                    87.882322
 CELL| Angle (a,b), gamma [degree]:                                    88.810132
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.2     0.00058509      -151.0889131690 -1.51E+02
     2 OT DIIS     0.80E-01    0.3     0.00035113      -151.0890204206 -1.07E-04
     3 OT DIIS     0.80E-01    0.3     0.00013023      -151.0890839670 -6.35E-05
     4 OT DIIS     0.80E-01    0.5     0.00003274      -151.0890938165 -9.85E-06
     5 OT DIIS     0.80E-01    0.3     0.00001583      -151.0890942357 -4.19E-07
     6 OT DIIS     0.80E-01    0.3     0.00000421      -151.0890943673 -1.32E-07
     7 OT DIIS     0.80E-01    0.6     0.00000233      -151.0890943752 -7.93E-09
     8 OT DIIS     0.80E-01    0.5     0.00000088      -151.0890943785 -3.31E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999883        0.0000000117
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000093
  Total charge density g-space grids:           0.0000000093

  Overlap energy of the core charge distribution:               0.00000927933107
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.91690413558614
  Hartree energy:                                             158.24295189088070
  Exchange-correlation energy:                                -34.67054085903446
  Dispersion energy:                                           -0.02873048619830

  Total energy:                                              -151.08909437848678

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =       -151.0890943785
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089094378936068

 --------  Informations at step =    29 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0890943789
  Internal Pressure [bar]    =       536.5921767540
  Real energy change         =        -0.0000432250
  Predicted change in energy =        -0.0000332766
  Scaling factor             =         0.0000000000
  Step size                  =         0.0514846110
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                4.430

  Convergence check :
  Max. step size             =         0.0514846110
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0123810378
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0011864769
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0006029478
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       535.5789267540
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     30
 --------------------------

 CELL| Volume [angstrom^3]:                                           177.111728
 CELL| Vector a [angstrom]:       5.016     0.000     0.000   |a| =     5.016316
 CELL| Vector b [angstrom]:       0.107     5.014     0.000   |b| =     5.015425
 CELL| Vector c [angstrom]:       0.268    -0.271     7.041   |c| =     7.051637
 CELL| Angle (b,c), alpha [degree]:                                    92.158797
 CELL| Angle (a,c), beta  [degree]:                                    87.818696
 CELL| Angle (a,b), gamma [degree]:                                    88.782555
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.4     0.00052895      -151.0889651104 -1.51E+02
     2 OT DIIS     0.80E-01    0.6     0.00031590      -151.0890525768 -8.75E-05
     3 OT DIIS     0.80E-01    0.2     0.00011808      -151.0891036214 -5.10E-05
     4 OT DIIS     0.80E-01    0.3     0.00003243      -151.0891115545 -7.93E-06
     5 OT DIIS     0.80E-01    0.2     0.00001418      -151.0891119781 -4.24E-07
     6 OT DIIS     0.80E-01    0.4     0.00000328      -151.0891120830 -1.05E-07
     7 OT DIIS     0.80E-01    0.4     0.00000186      -151.0891120876 -4.59E-09
     8 OT DIIS     0.80E-01    0.3     0.00000065      -151.0891120897 -2.11E-09

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -63.9999999882        0.0000000118
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000095
  Total charge density g-space grids:           0.0000000095

  Overlap energy of the core charge distribution:               0.00000925488871
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.91225341799004
  Hartree energy:                                             158.24605851787504
  Exchange-correlation energy:                                -34.66910700615726
  Dispersion energy:                                           -0.02863793526976

  Total energy:                                              -151.08911208972515

  outer SCF iter =    1 RMS gradient =   0.65E-06 energy =       -151.0891120897
  outer SCF loop converged in   1 iterations or    8 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089112089950135

 --------  Informations at step =    30 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0891120900
  Internal Pressure [bar]    =       116.8315644734
  Real energy change         =        -0.0000177110
  Predicted change in energy =        -0.0000134170
  Scaling factor             =         0.0000000000
  Step size                  =         0.0191707130
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.946

  Convergence check :
  Max. step size             =         0.0191707130
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0049413123
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0008255845
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003833198
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       115.8183144734
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     31
 --------------------------

 CELL| Volume [angstrom^3]:                                           177.196907
 CELL| Vector a [angstrom]:       5.018     0.000     0.000   |a| =     5.017776
 CELL| Vector b [angstrom]:       0.106     5.016     0.000   |b| =     5.016872
 CELL| Vector c [angstrom]:       0.268    -0.271     7.041   |c| =     7.050927
 CELL| Angle (b,c), alpha [degree]:                                    92.159129
 CELL| Angle (a,c), beta  [degree]:                                    87.818896
 CELL| Angle (a,b), gamma [degree]:                                    88.787940
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.3     0.00018030      -151.0891008127 -1.51E+02
     2 OT DIIS     0.80E-01    0.5     0.00010754      -151.0891109363 -1.01E-05
     3 OT DIIS     0.80E-01    0.3     0.00004271      -151.0891167443 -5.81E-06
     4 OT DIIS     0.80E-01    0.3     0.00001343      -151.0891177465 -1.00E-06
     5 OT DIIS     0.80E-01    0.4     0.00000488      -151.0891178287 -8.22E-08
     6 OT DIIS     0.80E-01    0.3     0.00000122      -151.0891178411 -1.24E-08
     7 OT DIIS     0.80E-01    0.6     0.00000067      -151.0891178417 -6.33E-10

  *** SCF run converged in     7 steps ***


  Electronic density on regular grids:        -63.9999999882        0.0000000118
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000095
  Total charge density g-space grids:           0.0000000095

  Overlap energy of the core charge distribution:               0.00000922082651
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.90783826964088
  Hartree energy:                                             158.24934091677494
  Exchange-correlation energy:                                -34.66799620637100
  Dispersion energy:                                           -0.02862170356378

  Total energy:                                              -151.08911784174438

  outer SCF iter =    1 RMS gradient =   0.67E-06 energy =       -151.0891178417
  outer SCF loop converged in   1 iterations or    7 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089117842010438

 --------  Informations at step =    31 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0891178420
  Internal Pressure [bar]    =      -297.7862365400
  Real energy change         =        -0.0000057521
  Predicted change in energy =        -0.0000043532
  Scaling factor             =         0.0000000000
  Step size                  =         0.0027592130
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                4.123

  Convergence check :
  Max. step size             =         0.0027592130
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0010846675
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0005469151
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001808820
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -298.7994865400
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     32
 --------------------------

 CELL| Volume [angstrom^3]:                                           177.154386
 CELL| Vector a [angstrom]:       5.018     0.000     0.000   |a| =     5.018322
 CELL| Vector b [angstrom]:       0.105     5.016     0.000   |b| =     5.017426
 CELL| Vector c [angstrom]:       0.266    -0.269     7.037   |c| =     7.047519
 CELL| Angle (b,c), alpha [degree]:                                    92.145112
 CELL| Angle (a,c), beta  [degree]:                                    87.833584
 CELL| Angle (a,b), gamma [degree]:                                    88.799741
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.4     0.00002174      -151.0891193683 -1.51E+02
     2 OT DIIS     0.80E-01    0.7     0.00001295      -151.0891195154 -1.47E-07
     3 OT DIIS     0.80E-01    0.3     0.00000513      -151.0891195996 -8.42E-08
     4 OT DIIS     0.80E-01    0.3     0.00000145      -151.0891196146 -1.50E-08
     5 OT DIIS     0.80E-01    0.2     0.00000059      -151.0891196156 -1.01E-09

  *** SCF run converged in     5 steps ***


  Electronic density on regular grids:        -63.9999999882        0.0000000118
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000095
  Total charge density g-space grids:           0.0000000095

  Overlap energy of the core charge distribution:               0.00000920400921
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.90599241450793
  Hartree energy:                                             158.25077876207436
  Exchange-correlation energy:                                -34.66758153018819
  Dispersion energy:                                           -0.02863012698587

  Total energy:                                              -151.08911961563447

  outer SCF iter =    1 RMS gradient =   0.59E-06 energy =       -151.0891196156
  outer SCF loop converged in   1 iterations or    5 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089119615811597

 --------  Informations at step =    32 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0891196158
  Internal Pressure [bar]    =      -480.9356231648
  Real energy change         =        -0.0000017738
  Predicted change in energy =        -0.0000011184
  Scaling factor             =         0.0000000000
  Step size                  =         0.0061689225
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.164

  Convergence check :
  Max. step size             =         0.0061689225
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0013415294
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0005938297
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001552904
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -481.9488731648
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     33
 --------------------------

 CELL| Volume [angstrom^3]:                                           177.105124
 CELL| Vector a [angstrom]:       5.019     0.000     0.000   |a| =     5.019164
 CELL| Vector b [angstrom]:       0.104     5.017     0.000   |b| =     5.018276
 CELL| Vector c [angstrom]:       0.264    -0.268     7.033   |c| =     7.043011
 CELL| Angle (b,c), alpha [degree]:                                    92.131757
 CELL| Angle (a,c), beta  [degree]:                                    87.847926
 CELL| Angle (a,b), gamma [degree]:                                    88.815442
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.3     0.00003977      -151.0891212065 -1.51E+02
     2 OT DIIS     0.80E-01    0.2     0.00002390      -151.0891216976 -4.91E-07
     3 OT DIIS     0.80E-01    0.2     0.00001032      -151.0891219789 -2.81E-07
     4 OT DIIS     0.80E-01    0.2     0.00000323      -151.0891220378 -5.89E-08
     5 OT DIIS     0.80E-01    0.6     0.00000121      -151.0891220429 -5.04E-09
     6 OT DIIS     0.80E-01    0.3     0.00000044      -151.0891220437 -7.66E-10

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:        -63.9999999882        0.0000000118
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000095
  Total charge density g-space grids:           0.0000000095

  Overlap energy of the core charge distribution:               0.00000918599206
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.90398148733385
  Hartree energy:                                             158.25234843309181
  Exchange-correlation energy:                                -34.66713283189600
  Dispersion energy:                                           -0.02863997912546

  Total energy:                                              -151.08912204365564

  outer SCF iter =    1 RMS gradient =   0.44E-06 energy =       -151.0891220437
  outer SCF loop converged in   1 iterations or    6 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089122043756959

 --------  Informations at step =    33 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0891220438
  Internal Pressure [bar]    =      -677.0294410271
  Real energy change         =        -0.0000024279
  Predicted change in energy =        -0.0000015130
  Scaling factor             =         0.0000000000
  Step size                  =         0.0082549033
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                2.986

  Convergence check :
  Max. step size             =         0.0082549033
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0016367760
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0006380456
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002137095
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -678.0426910271
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     34
 --------------------------

 CELL| Volume [angstrom^3]:                                           177.074441
 CELL| Vector a [angstrom]:       5.021     0.000     0.000   |a| =     5.020980
 CELL| Vector b [angstrom]:       0.102     5.019     0.000   |b| =     5.020090
 CELL| Vector c [angstrom]:       0.263    -0.267     7.027   |c| =     7.036587
 CELL| Angle (b,c), alpha [degree]:                                    92.127160
 CELL| Angle (a,c), beta  [degree]:                                    87.854326
 CELL| Angle (a,b), gamma [degree]:                                    88.838675
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.5     0.00002182      -151.0891265971 -1.51E+02
     2 OT DIIS     0.80E-01    0.5     0.00001315      -151.0891267463 -1.49E-07
     3 OT DIIS     0.80E-01    0.4     0.00000503      -151.0891268355 -8.92E-08
     4 OT DIIS     0.80E-01    0.6     0.00000119      -151.0891268504 -1.49E-08
     5 OT DIIS     0.80E-01    0.3     0.00000059      -151.0891268510 -5.46E-10

  *** SCF run converged in     5 steps ***


  Electronic density on regular grids:        -63.9999999882        0.0000000118
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000095
  Total charge density g-space grids:           0.0000000095

  Overlap energy of the core charge distribution:               0.00000916482219
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.90150576278822
  Hartree energy:                                             158.25424534758463
  Exchange-correlation energy:                                -34.66655220615870
  Dispersion energy:                                           -0.02864658095338

  Total energy:                                              -151.08912685096894

  outer SCF iter =    1 RMS gradient =   0.59E-06 energy =       -151.0891268510
  outer SCF loop converged in   1 iterations or    5 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089126851152884

 --------  Informations at step =    34 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0891268512
  Internal Pressure [bar]    =      -918.3967723419
  Real energy change         =        -0.0000048074
  Predicted change in energy =        -0.0000031104
  Scaling factor             =         0.0000000000
  Step size                  =         0.0120173682
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.627

  Convergence check :
  Max. step size             =         0.0120173682
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0022193821
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0006832636
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003381336
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      -919.4100223419
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     35
 --------------------------

 CELL| Volume [angstrom^3]:                                           177.128737
 CELL| Vector a [angstrom]:       5.025     0.000     0.000   |a| =     5.024565
 CELL| Vector b [angstrom]:       0.099     5.023     0.000   |b| =     5.023642
 CELL| Vector c [angstrom]:       0.266    -0.270     7.019   |c| =     7.028919
 CELL| Angle (b,c), alpha [degree]:                                    92.155095
 CELL| Angle (a,c), beta  [degree]:                                    87.829486
 CELL| Angle (a,b), gamma [degree]:                                    88.868432
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.2     0.00003082      -151.0891350880 -1.51E+02
     2 OT DIIS     0.80E-01    0.3     0.00001859      -151.0891353868 -2.99E-07
     3 OT DIIS     0.80E-01    0.2     0.00000654      -151.0891355672 -1.80E-07
     4 OT DIIS     0.80E-01    0.6     0.00000168      -151.0891355921 -2.49E-08
     5 OT DIIS     0.80E-01    0.5     0.00000087      -151.0891355931 -1.07E-09

  *** SCF run converged in     5 steps ***


  Electronic density on regular grids:        -63.9999999881        0.0000000119
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000096
  Total charge density g-space grids:           0.0000000096

  Overlap energy of the core charge distribution:               0.00000914837808
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.89926645705668
  Hartree energy:                                             158.25587067874639
  Exchange-correlation energy:                                -34.66595618015988
  Dispersion energy:                                           -0.02863735809028

  Total energy:                                              -151.08913559312094

  outer SCF iter =    1 RMS gradient =   0.87E-06 energy =       -151.0891355931
  outer SCF loop converged in   1 iterations or    5 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089135593529193

 --------  Informations at step =    35 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0891355935
  Internal Pressure [bar]    =     -1133.5986293715
  Real energy change         =        -0.0000087424
  Predicted change in energy =        -0.0000060694
  Scaling factor             =         0.0000000000
  Step size                  =         0.0149277472
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                2.887

  Convergence check :
  Max. step size             =         0.0149277472
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0032786292
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0009985718
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004697347
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -1134.6118793715
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     36
 --------------------------

 CELL| Volume [angstrom^3]:                                           177.342462
 CELL| Vector a [angstrom]:       5.029     0.000     0.000   |a| =     5.029485
 CELL| Vector b [angstrom]:       0.097     5.028     0.000   |b| =     5.028487
 CELL| Vector c [angstrom]:       0.276    -0.280     7.013   |c| =     7.024464
 CELL| Angle (b,c), alpha [degree]:                                    92.237655
 CELL| Angle (a,c), beta  [degree]:                                    87.750643
 CELL| Angle (a,b), gamma [degree]:                                    88.889790
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.5     0.00004726      -151.0891456346 -1.51E+02
     2 OT DIIS     0.80E-01    0.2     0.00002808      -151.0891463281 -6.93E-07
     3 OT DIIS     0.80E-01    0.3     0.00001145      -151.0891467202 -3.92E-07
     4 OT DIIS     0.80E-01    0.2     0.00000368      -151.0891467919 -7.18E-08
     5 OT DIIS     0.80E-01    0.5     0.00000130      -151.0891467983 -6.34E-09
     6 OT DIIS     0.80E-01    0.5     0.00000037      -151.0891467991 -8.79E-10

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:        -63.9999999880        0.0000000120
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000096
  Total charge density g-space grids:           0.0000000096

  Overlap energy of the core charge distribution:               0.00000915726016
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.89944704425221
  Hartree energy:                                             158.25550242139431
  Exchange-correlation energy:                                -34.66581933771398
  Dispersion energy:                                           -0.02859774527343

  Total energy:                                              -151.08914679913266

  outer SCF iter =    1 RMS gradient =   0.37E-06 energy =       -151.0891467991
  outer SCF loop converged in   1 iterations or    6 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089146799197493

 --------  Informations at step =    36 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0891467992
  Internal Pressure [bar]    =     -1102.7421625023
  Real energy change         =        -0.0000112057
  Predicted change in energy =        -0.0000082278
  Scaling factor             =         0.0000000000
  Step size                  =         0.0189565653
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.277

  Convergence check :
  Max. step size             =         0.0189565653
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0049833506
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0012201091
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004794569
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -1103.7554125023
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     37
 --------------------------

 CELL| Volume [angstrom^3]:                                           177.656844
 CELL| Vector a [angstrom]:       5.034     0.000     0.000   |a| =     5.033675
 CELL| Vector b [angstrom]:       0.098     5.032     0.000   |b| =     5.032590
 CELL| Vector c [angstrom]:       0.289    -0.294     7.014   |c| =     7.026436
 CELL| Angle (b,c), alpha [degree]:                                    92.349234
 CELL| Angle (a,c), beta  [degree]:                                    87.641653
 CELL| Angle (a,b), gamma [degree]:                                    88.889558
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.6     0.00003550      -151.0891561365 -1.51E+02
     2 OT DIIS     0.80E-01    0.5     0.00002154      -151.0891565319 -3.95E-07
     3 OT DIIS     0.80E-01    0.5     0.00000849      -151.0891567702 -2.38E-07
     4 OT DIIS     0.80E-01    0.5     0.00000236      -151.0891568116 -4.15E-08
     5 OT DIIS     0.80E-01    0.3     0.00000102      -151.0891568140 -2.38E-09
     6 OT DIIS     0.80E-01    0.2     0.00000033      -151.0891568146 -5.64E-10

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:        -63.9999999880        0.0000000120
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000097
  Total charge density g-space grids:           0.0000000097

  Overlap energy of the core charge distribution:               0.00000919613523
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.90295258476314
  Hartree energy:                                             158.25251636255052
  Exchange-correlation energy:                                -34.66640814931380
  Dispersion energy:                                           -0.02853846965821

  Total energy:                                              -151.08915681457503

  outer SCF iter =    1 RMS gradient =   0.33E-06 energy =       -151.0891568146
  outer SCF loop converged in   1 iterations or    6 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089156814629746

 --------  Informations at step =    37 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0891568146
  Internal Pressure [bar]    =      -751.4478545606
  Real energy change         =        -0.0000100154
  Predicted change in energy =        -0.0000073380
  Scaling factor             =         0.0000000000
  Step size                  =         0.0264819104
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.888

  Convergence check :
  Max. step size             =         0.0264819104
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0060134699
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0010212979
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003444447
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      -752.4611045606
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     38
 --------------------------

 CELL| Volume [angstrom^3]:                                           177.908797
 CELL| Vector a [angstrom]:       5.036     0.000     0.000   |a| =     5.035790
 CELL| Vector b [angstrom]:       0.099     5.034     0.000   |b| =     5.034658
 CELL| Vector c [angstrom]:       0.300    -0.305     7.018   |c| =     7.031542
 CELL| Angle (b,c), alpha [degree]:                                    92.440183
 CELL| Angle (a,c), beta  [degree]:                                    87.551590
 CELL| Angle (a,b), gamma [degree]:                                    88.876273
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.2     0.00003734      -151.0891631089 -1.51E+02
     2 OT DIIS     0.80E-01    0.2     0.00002236      -151.0891635441 -4.35E-07
     3 OT DIIS     0.80E-01    0.4     0.00000878      -151.0891637966 -2.52E-07
     4 OT DIIS     0.80E-01    0.3     0.00000286      -151.0891638389 -4.23E-08
     5 OT DIIS     0.80E-01    0.3     0.00000110      -151.0891638427 -3.75E-09
     6 OT DIIS     0.80E-01    0.5     0.00000031      -151.0891638433 -6.44E-10

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:        -63.9999999879        0.0000000121
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000098
  Total charge density g-space grids:           0.0000000098

  Overlap energy of the core charge distribution:               0.00000923954196
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.90725173088747
  Hartree energy:                                             158.24899774559174
  Exchange-correlation energy:                                -34.66724345668352
  Dispersion energy:                                           -0.02849076358332

  Total energy:                                              -151.08916384329757

  outer SCF iter =    1 RMS gradient =   0.31E-06 energy =       -151.0891638433
  outer SCF loop converged in   1 iterations or    6 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089163843344437

 --------  Informations at step =    38 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0891638433
  Internal Pressure [bar]    =      -327.1149247729
  Real energy change         =        -0.0000070287
  Predicted change in energy =        -0.0000047907
  Scaling factor             =         0.0000000000
  Step size                  =         0.0220197821
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.085

  Convergence check :
  Max. step size             =         0.0220197821
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0049932056
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0006238119
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002829970
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -328.1281747729
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     39
 --------------------------

 CELL| Volume [angstrom^3]:                                           178.096272
 CELL| Vector a [angstrom]:       5.037     0.000     0.000   |a| =     5.037187
 CELL| Vector b [angstrom]:       0.100     5.035     0.000   |b| =     5.036046
 CELL| Vector c [angstrom]:       0.310    -0.315     7.022   |c| =     7.035937
 CELL| Angle (b,c), alpha [degree]:                                    92.517952
 CELL| Angle (a,c), beta  [degree]:                                    87.474346
 CELL| Angle (a,b), gamma [degree]:                                    88.863993
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.2     0.00001705      -151.0891742208 -1.51E+02
     2 OT DIIS     0.80E-01    0.3     0.00001030      -151.0891743123 -9.15E-08
     3 OT DIIS     0.80E-01    0.3     0.00000371      -151.0891743677 -5.54E-08
     4 OT DIIS     0.80E-01    0.3     0.00000095      -151.0891743758 -8.05E-09

  *** SCF run converged in     4 steps ***


  Electronic density on regular grids:        -63.9999999879        0.0000000121
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000098
  Total charge density g-space grids:           0.0000000098

  Overlap energy of the core charge distribution:               0.00000927643879
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.91092949161781
  Hartree energy:                                             158.24601222473049
  Exchange-correlation energy:                                -34.66798152351531
  Dispersion energy:                                           -0.02845550598085

  Total energy:                                              -151.08917437576093

  outer SCF iter =    1 RMS gradient =   0.95E-06 energy =       -151.0891743758
  outer SCF loop converged in   1 iterations or    4 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089174376113817

 --------  Informations at step =    39 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0891743761
  Internal Pressure [bar]    =        31.0713353502
  Real energy change         =        -0.0000105328
  Predicted change in energy =        -0.0000042935
  Scaling factor             =         0.0000000000
  Step size                  =         0.0188736210
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                2.353

  Convergence check :
  Max. step size             =         0.0188736210
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0042643100
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0008716615
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003616913
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =        30.0580853502
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     40
 --------------------------

 CELL| Volume [angstrom^3]:                                           178.282968
 CELL| Vector a [angstrom]:       5.039     0.000     0.000   |a| =     5.039303
 CELL| Vector b [angstrom]:       0.100     5.037     0.000   |b| =     5.038202
 CELL| Vector c [angstrom]:       0.323    -0.328     7.023   |c| =     7.038524
 CELL| Angle (b,c), alpha [degree]:                                    92.621852
 CELL| Angle (a,c), beta  [degree]:                                    87.371828
 CELL| Angle (a,b), gamma [degree]:                                    88.857933
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.4     0.00003195      -151.0891848808 -1.51E+02
     2 OT DIIS     0.80E-01    0.8     0.00001934      -151.0891852020 -3.21E-07
     3 OT DIIS     0.80E-01    0.2     0.00000703      -151.0891853970 -1.95E-07
     4 OT DIIS     0.80E-01    0.3     0.00000180      -151.0891854258 -2.88E-08
     5 OT DIIS     0.80E-01    0.3     0.00000090      -151.0891854271 -1.28E-09

  *** SCF run converged in     5 steps ***


  Electronic density on regular grids:        -63.9999999879        0.0000000121
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000098
  Total charge density g-space grids:           0.0000000098

  Overlap energy of the core charge distribution:               0.00000931624750
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.91494638588429
  Hartree energy:                                             158.24275358011863
  Exchange-correlation energy:                                -34.66878517475963
  Dispersion energy:                                           -0.02842119553183

  Total energy:                                              -151.08918542709296

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =       -151.0891854271
  outer SCF loop converged in   1 iterations or    5 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089185427526189

 --------  Informations at step =    40 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0891854275
  Internal Pressure [bar]    =       424.2514720745
  Real energy change         =        -0.0000110514
  Predicted change in energy =        -0.0000070776
  Scaling factor             =         0.0000000000
  Step size                  =         0.0248565153
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.144

  Convergence check :
  Max. step size             =         0.0248565153
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0055052575
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0012690664
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0004845793
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       423.2382220745
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     41
 --------------------------

 CELL| Volume [angstrom^3]:                                           178.465280
 CELL| Vector a [angstrom]:       5.044     0.000     0.000   |a| =     5.043899
 CELL| Vector b [angstrom]:       0.099     5.042     0.000   |b| =     5.042902
 CELL| Vector c [angstrom]:       0.337    -0.343     7.018   |c| =     7.034111
 CELL| Angle (b,c), alpha [degree]:                                    92.744500
 CELL| Angle (a,c), beta  [degree]:                                    87.253006
 CELL| Angle (a,b), gamma [degree]:                                    88.876939
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.3     0.00006429      -151.0891977743 -1.51E+02
     2 OT DIIS     0.80E-01    0.2     0.00003814      -151.0891990593 -1.28E-06
     3 OT DIIS     0.80E-01    0.2     0.00001510      -151.0891997897 -7.30E-07
     4 OT DIIS     0.80E-01    0.2     0.00000445      -151.0891999174 -1.28E-07
     5 OT DIIS     0.80E-01    0.2     0.00000170      -151.0891999261 -8.66E-09
     6 OT DIIS     0.80E-01    0.3     0.00000046      -151.0891999276 -1.51E-09

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:        -63.9999999878        0.0000000122
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000099
  Total charge density g-space grids:           0.0000000099

  Overlap energy of the core charge distribution:               0.00000934081902
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.91706850943132
  Hartree energy:                                             158.24092254546451
  Exchange-correlation energy:                                -34.66912330872893
  Dispersion energy:                                           -0.02838867553513

  Total energy:                                              -151.08919992760110

  outer SCF iter =    1 RMS gradient =   0.46E-06 energy =       -151.0891999276
  outer SCF loop converged in   1 iterations or    6 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089199927698758

 --------  Informations at step =    41 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0891999277
  Internal Pressure [bar]    =       637.0015054112
  Real energy change         =        -0.0000145002
  Predicted change in energy =        -0.0000100243
  Scaling factor             =         0.0000000000
  Step size                  =         0.0283728058
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                2.258

  Convergence check :
  Max. step size             =         0.0283728058
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0067532710
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0013296893
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0005032785
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       635.9882554112
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     42
 --------------------------

 CELL| Volume [angstrom^3]:                                           178.511678
 CELL| Vector a [angstrom]:       5.049     0.000     0.000   |a| =     5.049232
 CELL| Vector b [angstrom]:       0.095     5.047     0.000   |b| =     5.048367
 CELL| Vector c [angstrom]:       0.344    -0.351     7.004   |c| =     7.021582
 CELL| Angle (b,c), alpha [degree]:                                    92.813085
 CELL| Angle (a,c), beta  [degree]:                                    87.189598
 CELL| Angle (a,b), gamma [degree]:                                    88.922379
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.2     0.00007003      -151.0892081828 -1.51E+02
     2 OT DIIS     0.80E-01    0.2     0.00004207      -151.0892097195 -1.54E-06
     3 OT DIIS     0.80E-01    0.2     0.00001570      -151.0892106288 -9.09E-07
     4 OT DIIS     0.80E-01    0.2     0.00000464      -151.0892107679 -1.39E-07
     5 OT DIIS     0.80E-01    0.4     0.00000200      -151.0892107770 -9.08E-09
     6 OT DIIS     0.80E-01    0.3     0.00000052      -151.0892107791 -2.14E-09

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:        -63.9999999878        0.0000000122
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000099
  Total charge density g-space grids:           0.0000000099

  Overlap energy of the core charge distribution:               0.00000932720234
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.91518923757680
  Hartree energy:                                             158.24225737120832
  Exchange-correlation energy:                                -34.66859650624877
  Dispersion energy:                                           -0.02838186978066

  Total energy:                                              -151.08921077909389

  outer SCF iter =    1 RMS gradient =   0.52E-06 energy =       -151.0892107791
  outer SCF loop converged in   1 iterations or    6 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089210779216529

 --------  Informations at step =    42 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0892107792
  Internal Pressure [bar]    =       453.4593522148
  Real energy change         =        -0.0000108515
  Predicted change in energy =        -0.0000080218
  Scaling factor             =         0.0000000000
  Step size                  =         0.0251074246
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                2.363

  Convergence check :
  Max. step size             =         0.0251074246
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0056806074
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0008533499
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0003149323
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       452.4461022148
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     43
 --------------------------

 CELL| Volume [angstrom^3]:                                           178.447505
 CELL| Vector a [angstrom]:       5.052     0.000     0.000   |a| =     5.052004
 CELL| Vector b [angstrom]:       0.092     5.050     0.000   |b| =     5.051210
 CELL| Vector c [angstrom]:       0.342    -0.349     6.994   |c| =     7.011036
 CELL| Angle (b,c), alpha [degree]:                                    92.804079
 CELL| Angle (a,c), beta  [degree]:                                    87.201558
 CELL| Angle (a,b), gamma [degree]:                                    88.958523
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.5     0.00006714      -151.0892123125 -1.51E+02
     2 OT DIIS     0.80E-01    0.3     0.00003998      -151.0892137163 -1.40E-06
     3 OT DIIS     0.80E-01    0.6     0.00001582      -151.0892145241 -8.08E-07
     4 OT DIIS     0.80E-01    0.5     0.00000456      -151.0892146660 -1.42E-07
     5 OT DIIS     0.80E-01    0.9     0.00000186      -151.0892146750 -9.00E-09
     6 OT DIIS     0.80E-01    0.7     0.00000054      -151.0892146769 -1.85E-09

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:        -63.9999999878        0.0000000122
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000100
  Total charge density g-space grids:           0.0000000100

  Overlap energy of the core charge distribution:               0.00000929742208
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.91184717884769
  Hartree energy:                                             158.24484044504317
  Exchange-correlation energy:                                -34.66782860986748
  Dispersion energy:                                           -0.02839464924619

  Total energy:                                              -151.08921467685266

  outer SCF iter =    1 RMS gradient =   0.54E-06 energy =       -151.0892146769
  outer SCF loop converged in   1 iterations or    6 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089214676994459

 --------  Informations at step =    43 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0892146770
  Internal Pressure [bar]    =       128.6118164473
  Real energy change         =        -0.0000038978
  Predicted change in energy =        -0.0000029307
  Scaling factor             =         0.0000000000
  Step size                  =         0.0196171872
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                5.063

  Convergence check :
  Max. step size             =         0.0196171872
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0035023963
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0003270954
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0001252056
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =       127.5985664473
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     44
 --------------------------

 CELL| Volume [angstrom^3]:                                           178.405364
 CELL| Vector a [angstrom]:       5.053     0.000     0.000   |a| =     5.052525
 CELL| Vector b [angstrom]:       0.091     5.051     0.000   |b| =     5.051747
 CELL| Vector c [angstrom]:       0.339    -0.346     6.991   |c| =     7.007624
 CELL| Angle (b,c), alpha [degree]:                                    92.782943
 CELL| Angle (a,c), beta  [degree]:                                    87.223214
 CELL| Angle (a,b), gamma [degree]:                                    88.969564
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.2     0.00005318      -151.0892140507 -1.51E+02
     2 OT DIIS     0.80E-01    0.4     0.00003185      -151.0892149358 -8.85E-07
     3 OT DIIS     0.80E-01    0.2     0.00001190      -151.0892154560 -5.20E-07
     4 OT DIIS     0.80E-01    0.3     0.00000341      -151.0892155363 -8.03E-08
     5 OT DIIS     0.80E-01    0.2     0.00000149      -151.0892155411 -4.78E-09
     6 OT DIIS     0.80E-01    0.6     0.00000036      -151.0892155422 -1.17E-09

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:        -63.9999999877        0.0000000123
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000099
  Total charge density g-space grids:           0.0000000099

  Overlap energy of the core charge distribution:               0.00000928202972
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.91019261998403
  Hartree energy:                                             158.24613886584950
  Exchange-correlation energy:                                -34.66746543772953
  Dispersion energy:                                           -0.02840253331732

  Total energy:                                              -151.08921554223551

  outer SCF iter =    1 RMS gradient =   0.36E-06 energy =       -151.0892155422
  outer SCF loop converged in   1 iterations or    6 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089215542295932

 --------  Informations at step =    44 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0892155423
  Internal Pressure [bar]    =       -32.2761676927
  Real energy change         =        -0.0000008653
  Predicted change in energy =        -0.0000006205
  Scaling factor             =         0.0000000000
  Step size                  =         0.0059356317
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.307

  Convergence check :
  Max. step size             =         0.0059356317
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0015516109
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0002655079
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000862882
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =       -33.2894176927
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     45
 --------------------------

 CELL| Volume [angstrom^3]:                                           178.393839
 CELL| Vector a [angstrom]:       5.053     0.000     0.000   |a| =     5.052681
 CELL| Vector b [angstrom]:       0.091     5.051     0.000   |b| =     5.051915
 CELL| Vector c [angstrom]:       0.338    -0.345     6.990   |c| =     7.006575
 CELL| Angle (b,c), alpha [degree]:                                    92.771369
 CELL| Angle (a,c), beta  [degree]:                                    87.234764
 CELL| Angle (a,b), gamma [degree]:                                    88.972509
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.2     0.00003617      -151.0892153247 -1.51E+02
     2 OT DIIS     0.80E-01    0.5     0.00002148      -151.0892157318 -4.07E-07
     3 OT DIIS     0.80E-01    0.4     0.00000847      -151.0892159642 -2.32E-07
     4 OT DIIS     0.80E-01    0.3     0.00000249      -151.0892160046 -4.04E-08
     5 OT DIIS     0.80E-01    0.5     0.00000099      -151.0892160072 -2.68E-09

  *** SCF run converged in     5 steps ***


  Electronic density on regular grids:        -63.9999999877        0.0000000123
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000099
  Total charge density g-space grids:           0.0000000099

  Overlap energy of the core charge distribution:               0.00000927569271
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.90949020004129
  Hartree energy:                                             158.24668978586021
  Exchange-correlation energy:                                -34.66731237825572
  Dispersion energy:                                           -0.02840455152754

  Total energy:                                              -151.08921600724094

  outer SCF iter =    1 RMS gradient =   0.99E-06 energy =       -151.0892160072
  outer SCF loop converged in   1 iterations or    5 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089216007760598

 --------  Informations at step =    45 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -151.0892160078
  Internal Pressure [bar]    =       -97.3439922202
  Real energy change         =        -0.0000004655
  Predicted change in energy =        -0.0000003139
  Scaling factor             =         0.0000000000
  Step size                  =         0.0028512010
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                3.046

  Convergence check :
  Max. step size             =         0.0028512010
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0007089370
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0002722924
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000842641
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =       -98.3572422202
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

 *******************************************************************************
 ***                    GEOMETRY OPTIMIZATION COMPLETED                      ***
 *******************************************************************************

                    Reevaluating energy at the minimum

 CELL| Volume [angstrom^3]:                                           178.393839
 CELL| Vector a [angstrom]:       5.053     0.000     0.000   |a| =     5.052681
 CELL| Vector b [angstrom]:       0.091     5.051     0.000   |b| =     5.051915
 CELL| Vector c [angstrom]:       0.338    -0.345     6.990   |c| =     7.006575
 CELL| Angle (b,c), alpha [degree]:                                    92.771369
 CELL| Angle (a,c), beta  [degree]:                                    87.234764
 CELL| Angle (a,b), gamma [degree]:                                    88.972509
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         64
 Number of occupied orbitals:                                                 32
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                156
 Number of independent orbital functions:                                    156

 Extrapolation method: ASPC


 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     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    0.2     0.00001396      -151.0892159069 -1.51E+02
     2 OT DIIS     0.80E-01    0.3     0.00000827      -151.0892159672 -6.02E-08
     3 OT DIIS     0.80E-01    0.2     0.00000350      -151.0892160005 -3.33E-08
     4 OT DIIS     0.80E-01    0.2     0.00000113      -151.0892160071 -6.62E-09
     5 OT DIIS     0.80E-01    0.2     0.00000038      -151.0892160077 -6.16E-10

  *** SCF run converged in     5 steps ***


  Electronic density on regular grids:        -63.9999999877        0.0000000123
  Core density on regular grids:               63.9999999977       -0.0000000023
  Total charge density on r-space grids:        0.0000000099
  Total charge density g-space grids:           0.0000000099

  Overlap energy of the core charge distribution:               0.00000927569271
  Self energy of the core charge distribution:               -385.54968833905190
  Core Hamiltonian energy:                                    110.90953303780074
  Hartree energy:                                             158.24665376268391
  Exchange-correlation energy:                                -34.66731919332332
  Dispersion energy:                                           -0.02840455152754

  Total energy:                                              -151.08921600772541

  outer SCF iter =    1 RMS gradient =   0.38E-06 energy =       -151.0892160077
  outer SCF loop converged in   1 iterations or    5 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:             -151.089216007725412

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32            118685696     100.0%      0.0%      0.0%
 flops    13 x    13 x    32            426885888     100.0%      0.0%      0.0%
 flops    32 x    32 x   156            467730432     100.0%      0.0%      0.0%
 flops    13 x    32 x    32            584663040     100.0%      0.0%      0.0%
 flops    13 x    32 x   156            643249152     100.0%      0.0%      0.0%
 flops    13 x    32 x    13           1778669568     100.0%      0.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         4.019884E+09     100.0%      0.0%      0.0%
 flops max/rank                      4.019884E+09     100.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                             234107     100.0%      0.0%      0.0%
 number of processed stacks                 49967     100.0%      0.0%      0.0%
 average stack size                                     4.7       0.0       0.0
 marketing flops                     4.396111E+09
 -------------------------------------------------------------------------------
 # multiplications                           7213
 max memory usage/rank             427.798528E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                       0
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                GRID STATISTICS                              -
 -                                                                             -
 -------------------------------------------------------------------------------
 LP    KERNEL             BACKEND                              COUNT     PERCENT
 4     collocate general  REF                                2951990      46.79%
 4     integrate general  REF                                2600787      41.22%
 7     integrate general  REF                                 343687       5.45%
 4     collocate ortho    REF                                 205740       3.26%
 4     integrate ortho    REF                                 198120       3.14%
 7     integrate ortho    REF                                   7620       0.12%
 0     collocate general  REF                                    564       0.01%
 3     integrate general  REF                                    552       0.01%
 -------------------------------------------------------------------------------

 MEMORY| Estimated peak process memory [MiB]                                 408

 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 9.1, the CP2K developers group (2021).
 CP2K is freely available from https://www.cp2k.org/ .

 Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro;
 Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
 Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
 Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
 Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
 Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
 Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
 Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
 Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
 Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
 VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. 
 The Journal of Chemical Physics, 152 (19), (2020). 
 CP2K: An electronic structure and molecular dynamics software package -
 Quickstep: Efficient and accurate electronic structure calculations.
 https://doi.org/10.1063/5.0007045

 Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan;
 Najibi, Asim; Grimme, Stefan. , 19 (48), (2017). 
 A look at the density functional theory zoo with the advanced GMTKN55 database
 for general main group thermochemistry, kinetics and noncovalent interactions.
 https://doi.org/10.1039/C7CP04913G

 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.
 https://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.
 https://doi.org/10.1016/j.parco.2014.03.012

 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WIREs Comput Mol Sci., 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 https://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.
 https://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.
 https://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.
 https://doi.org/10.1063/1.2770708

 Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M. 
 PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007). 
 Efficient and accurate Car-Parrinello-like approach to
 Born-Oppenheimer molecular dynamics.
 https://doi.org/10.1103/PhysRevLett.98.066401

 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 https://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.
 https://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.
 https://doi.org/10.1109/JPROC.2004.840301

 Kolafa, J. 
 JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). 
 Time-reversible always stable predictor-corrector method for
 molecular dynamics of polarizable molecules.
 https://doi.org/10.1002/jcc.10385

 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). 
 An efficient orbital transformation method for electronic structure
 calculations.
 https://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.
 https://doi.org/10.1103/PhysRevB.58.3641

 Lippert, G; Hutter, J; Parrinello, M. 
 MOLECULAR PHYSICS, 92 (3), 477-487 (1997). 
 A hybrid Gaussian and plane wave density functional scheme.
 https://doi.org/10.1080/002689797170220

 Perdew, JP; Burke, K; Ernzerhof, M. 
 PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). 
 Generalized gradient approximation made simple.
 https://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.
 https://doi.org/10.1103/PhysRevB.54.1703


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.031    0.031  212.536  212.536
 cp_cell_opt                          1  2.0    0.000    0.000  212.234  212.234
 geoopt_bfgs                          1  3.0    0.009    0.009  212.233  212.233
 cp_eval_at                          47  4.0    0.014    0.014  212.106  212.106
 qs_forces                           46  5.0    0.012    0.012  210.681  210.681
 qs_energies                         47  6.0    0.006    0.006  178.970  178.970
 scf_env_do_scf                      47  7.0    0.006    0.006  158.823  158.823
 scf_env_do_scf_inner_loop          366  8.0    0.041    0.041  141.753  141.753
 rebuild_ks_matrix                  412  9.7    0.002    0.002  108.064  108.064
 qs_ks_build_kohn_sham_matrix       412 10.7    0.087    0.087  108.061  108.061
 qs_ks_update_qs_env                413  9.0    0.007    0.007   88.355   88.355
 qs_vxc_create                      412 11.7    0.011    0.011   53.345   53.345
 xc_vxc_pw_create                   412 12.7   15.592   15.592   53.335   53.335
 pw_transfer                       7880 13.4    0.520    0.520   44.554   44.554
 qs_rho_update_rho                  413  9.1    0.004    0.004   43.544   43.544
 calculate_rho_elec                 413 10.1    0.809    0.809   43.540   43.540
 fft_wrap_pw1pw2                   7056 14.5    0.084    0.084   43.196   43.196
 sum_up_and_integrate               412 11.7    0.478    0.478   39.669   39.669
 fft_wrap_pw1pw2_210               4581 15.5    3.774    3.774   39.586   39.586
 integrate_v_rspace                 412 12.7    1.393    1.393   39.185   39.185
 grid_collocate_task_list           413 11.1   31.826   31.826   31.826   31.826
 grid_integrate_task_list           412 13.7   31.314   31.314   31.314   31.314
 qs_scf_new_mos                     366  9.0    0.004    0.004   27.560   27.560
 qs_scf_loop_do_ot                  366 10.0    0.004    0.004   27.556   27.556
 fft3d_s                           7057 16.5   26.412   26.412   26.438   26.438
 dbcsr_multiply_generic            7213 13.8    0.793    0.793   26.201   26.201
 ot_scf_mini                        366 11.0    0.009    0.009   25.903   25.903
 qs_ks_update_qs_env_forces          46  6.0    0.000    0.000   19.768   19.768
 xc_rho_set_and_dset_create         412 13.7    0.301    0.301   17.899   17.899
 ot_mini                            366 12.0    0.004    0.004   17.107   17.107
 init_scf_loop                       47  8.0    0.002    0.002   16.925   16.925
 qs_ot_get_derivative               366 13.0    0.005    0.005   14.716   14.716
 make_m2s                         14426 14.8    0.155    0.155   12.049   12.049
 density_rs2pw                      413 11.1    0.030    0.030   10.904   10.904
 qs_env_rebuild_pw_env               94  6.5    0.002    0.002   10.878   10.878
 pw_env_rebuild                      46  7.0    0.013    0.013   10.875   10.875
 dbcsr_finalize                   17888 15.0    1.359    1.359    9.596    9.596
 qs_ot_get_derivative_taylor        341 14.0    0.011    0.011    9.595    9.595
 dbcsr_create_new                 87153 16.0    5.584    5.584    9.560    9.560
 init_scf_run                        47  7.0    0.006    0.006    9.283    9.283
 scf_env_initial_rho_setup           47  8.0    0.002    0.002    9.277    9.277
 qs_energies_init_hamiltonians       47  7.0    0.002    0.002    9.240    9.240
 wfi_extrapolate                     47  9.0    0.005    0.005    8.733    8.733
 pw_grid_setup                      184  8.0    0.002    0.002    8.349    8.349
 pw_grid_setup_internal             184  9.0    0.220    0.220    8.347    8.347
 dbcsr_merge_all                  15717 16.3    6.733    6.733    7.454    7.454
 pw_grid_sort                       184 10.0    3.627    3.627    7.258    7.258
 make_images                      14426 15.8    2.700    2.700    7.102    7.102
 pw_scatter_s                      3709 16.9    6.797    6.797    6.797    6.797
 xc_functional_eval                 412 14.7    0.006    0.006    6.744    6.744
 pbe_lda_eval                       412 15.7    6.738    6.738    6.738    6.738
 potential_pw2rs                    412 13.7    0.083    0.083    6.478    6.478
 pw_poisson_solve                   412 11.7    1.881    1.881    6.281    6.281
 pw_gather_s                       3347 16.0    5.607    5.607    5.607    5.607
 qs_ot_get_p                        413 11.8    0.003    0.003    5.313    5.313
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 The number of warnings for this run is : 2
 
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  **** **** ******  **  PROGRAM ENDED AT                 2024-07-03 15:07:47.325
 ***** ** ***  *** **   PROGRAM RAN ON                 SZBL-Precision-7920-Tower
 **    ****   ******    PROGRAM RAN BY                                  zhangjun
 ***** **    ** ** **   PROGRAM PROCESS ID                               3435999
  **** **  *******  **  PROGRAM STOPPED IN             /home/zhangjun/cp2ku/5-ls
