
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-59
Date:   Thu Aug 17 17:36:47 2023
Arch:   x86_64
Pid:    413780
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/FDsic/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/complex/fd/fourthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 331.64 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: PM_PZ,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 423.05 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Perdew-Zunger localization started

INNER LOOP:
                      Kohn-Sham          SIC        Total             
           time         energy:      energy:      energy:       Error:       G_max:
iter:   1  17:38:23    0.000000     5.526264     5.526264      9.8e+00      2.8e+00
iter:   2  17:38:37    0.000000     4.267277     4.267277      5.4e+00      1.2e+00
iter:   3  17:38:52    0.000000     3.631979     3.631979      3.5e+00      5.8e-01
iter:   4  17:39:06    0.000000     3.543125     3.543125      4.0e+00      8.3e-01
iter:   5  17:39:35    0.000000     3.303365     3.303365      2.9e+00      1.2e+00
iter:   6  17:39:49    0.000000     3.226960     3.226960      2.5e+00      7.0e-01
iter:   7  17:40:03    0.000000     3.062356     3.062356      6.0e+00      4.7e-01
iter:   8  17:40:17    0.000000     2.905720     2.905720      4.4e+00      2.0e-01
iter:   9  17:40:31    0.000000     2.883113     2.883113      3.2e+00      3.2e-01
iter:  10  17:40:45    0.000000     2.871943     2.871943      6.9e-01      9.9e-02
iter:  11  17:40:59    0.000000     2.868063     2.868063      6.5e-01      7.9e-02
iter:  12  17:41:14    0.000000     2.865078     2.865078      8.1e-01      6.6e-02
iter:  13  17:41:27    0.000000     2.863741     2.863741      2.0e+00      1.4e-01
iter:  14  17:41:41    0.000000     2.862010     2.862010      5.8e-01      3.5e-02
iter:  15  17:41:55    0.000000     2.861436     2.861436      1.0e-01      2.0e-02
iter:  16  17:42:10    0.000000     2.861139     2.861139      1.1e-01      2.1e-02
iter:  17  17:42:38    0.000000     2.860907     2.860907      1.4e-01      2.7e-02
iter:  18  17:43:06    0.000000     2.860848     2.860848      4.2e-02      8.5e-03
iter:  19  17:43:20    0.000000     2.860839     2.860839      2.4e-02      4.8e-03
iter:  20  17:43:34    0.000000     2.860825     2.860825      1.5e-02      2.9e-03
iter:  21  17:43:48    0.000000     2.860818     2.860818      1.7e-02      3.5e-03
iter:  22  17:44:03    0.000000     2.860812     2.860812      9.7e-03      1.3e-03
iter:  23  17:44:31    0.000000     2.860811     2.860811      7.6e-03      1.6e-03
iter:  24  17:44:45    0.000000     2.860811     2.860811      4.1e-03      8.8e-04
iter:  25  17:44:59    0.000000     2.860810     2.860810      2.7e-03      5.7e-04
iter:  26  17:45:14    0.000000     2.860810     2.860810      4.2e-03      9.1e-04
iter:  27  17:45:43    0.000000     2.860810     2.860810      4.3e-03      9.1e-04
iter:  28  17:45:57    0.000000     2.860810     2.860810      1.4e-03      2.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:33
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 18:55:38   -22.386571  +1.66  -2.36    +0.0000
iter:   2 20:03:58   -21.725912  -0.39  -2.04    +0.0000
iter:   3 20:16:53   -21.737786  -0.05  -2.03    +0.0000
iter:   4 20:43:01   -21.827650  -0.74  -2.26    -0.0000
iter:   5 20:55:53   -21.841547  -0.99  -2.59    -0.0000
iter:   6 21:07:46   -21.845067  -1.63  -4.19c   -0.0000
iter:   7 21:14:11   -21.848940  -0.68  -4.65c   +0.0000
iter:   8 21:20:23   -21.853502  -0.39  -4.09c   +0.0000
iter:   9 21:26:47   -21.668375  +1.62  -4.14c   +0.0000
iter:  10 21:32:40   -21.858092  -0.93  -4.75c   +0.0000
iter:  11 21:37:28   -21.859006  -2.50  -5.17c   +0.0000
iter:  12 21:42:49   -21.859167c -1.15  -4.67c   +0.0000
iter:  13 21:48:33   -21.847190  +0.45  -3.40    +0.0000
iter:  14 21:52:52   -21.859615  -1.39  -4.88c   +0.0000
iter:  15 21:56:42   -21.859908  -2.46  -5.35c   +0.0000
iter:  16 22:01:34   -21.859967c -1.95  -4.23c   +0.0000
iter:  17 22:06:36   -21.858582c -0.48  -4.99c   +0.0000
iter:  18 22:10:05   -21.859962c -1.53  -5.80c   +0.0000
iter:  19 22:13:06   -21.860125c -2.76  -5.41c   +0.0000
iter:  20 22:17:30   -21.860122c -2.22  -4.07c   +0.0000
iter:  21 22:22:13   -21.859766c -1.05  -4.43c   +0.0000
iter:  22 22:25:35   -21.860151c -2.26  -5.52c   +0.0000
iter:  23 22:25:52   -21.860179c -3.40  -4.32c   +0.0000
iter:  24 22:26:08   -21.860181c -3.19  -4.34c   +0.0000
iter:  25 22:28:32   -21.860149c -2.08  -5.58c   +0.0000
iter:  26 22:28:48   -21.860184c -3.07  -4.70c   +0.0000
iter:  27 22:29:04   -21.860188c -4.67  -4.97c   +0.0000
iter:  28 22:29:21   -21.860188c -5.04  -5.25c   +0.0000
iter:  29 22:29:37   -21.860188c -4.04  -4.73c   +0.0000
iter:  30 22:29:54   -21.860184c -2.94  -4.82c   +0.0000
iter:  31 22:30:11   -21.860189c -4.54  -5.31c   +0.0000
iter:  32 22:30:27   -21.860189c -5.80  -5.65c   +0.0000
iter:  33 22:30:43   -21.860189c -4.86  -5.13c   +0.0000
iter:  34 22:30:59   -21.860190c -4.82  -5.38c   +0.0000
iter:  35 22:32:06   -21.860189c -3.78  -5.56c   +0.0000
iter:  36 22:32:22   -21.860190c -5.19  -5.41c   +0.0000
iter:  37 22:32:39   -21.860190c -5.55  -5.57c   +0.0000
iter:  38 22:32:55   -21.860190c -4.76  -5.43c   +0.0000
iter:  39 22:33:11   -21.860190c -4.41  -5.38c   +0.0000
iter:  40 22:33:28   -21.860190c -5.44  -5.76c   +0.0000
iter:  41 22:33:44   -21.860190c -5.40  -5.47c   +0.0000
iter:  42 22:35:33   -21.860190c -4.69  -4.37c   +0.0000
iter:  43 22:35:49   -21.860190c -4.72  -5.57c   +0.0000
iter:  44 22:37:39   -21.860190c -5.74  -5.09c   +0.0000
iter:  45 22:37:55   -21.860189c -4.79  -5.30c   +0.0000
iter:  46 22:38:11   -21.860189c -5.11  -5.35c   +0.0000
iter:  47 22:38:27   -21.860189c -5.01  -5.27c   +0.0000
iter:  48 22:40:51   -21.860189c -4.91  -4.76c   +0.0000
iter:  49 22:41:08   -21.860189c -5.32  -5.73c   +0.0000
iter:  50 22:41:25   -21.860189c -5.62  -5.34c   +0.0000
iter:  51 22:42:38   -21.860189c -5.07  -5.52c   +0.0000
iter:  52 22:42:54   -21.860189c -5.15  -5.58c   +0.0000
iter:  53 22:47:06   -21.860189c -4.51  -3.61    +0.0000
iter:  54 22:47:23   -21.860189c -4.68  -5.44c   +0.0000
iter:  55 22:47:39   -21.860189c -5.24  -5.15c   +0.0000
iter:  56 22:49:28   -21.860189c -5.04  -6.45c   +0.0000
iter:  57 22:52:42   -21.860189c -4.99  -5.68c   +0.0000
iter:  58 22:56:46   -21.860189c -5.41  -5.75c   +0.0000
iter:  59 22:57:03   -21.860189c -5.03  -5.19c   +0.0000
iter:  60 22:58:59   -21.860189c -4.21  -5.70c   +0.0000
iter:  61 22:59:15   -21.860189c -4.79  -5.01c   +0.0000
iter:  62 23:03:56   -21.860189c -4.60  -4.14c   +0.0000
iter:  63 23:04:12   -21.860189c -5.30  -5.08c   +0.0000
iter:  64 23:06:01   -21.860189c -4.94  -4.38c   +0.0000
iter:  65 23:06:17   -21.860189c -4.99  -4.94c   +0.0000
iter:  66 23:11:05   -21.860189c -5.08  -4.09c   +0.0000
iter:  67 23:11:21   -21.860189c -5.31  -5.04c   +0.0000
iter:  68 23:16:06   -21.860188c -3.69  -4.11c   +0.0000
iter:  69 23:16:57   -21.860189c -3.94  -5.59c   +0.0000
iter:  70 23:21:48   -21.860189c -4.45  -4.51c   +0.0000
iter:  71 23:23:21   -21.860189c -5.36  -5.46c   +0.0000
iter:  72 23:23:37   -21.860189c -5.01  -4.83c   +0.0000
iter:  73 23:28:20   -21.860189c -4.48  -4.44c   +0.0000
iter:  74 23:28:36   -21.860189c -6.02  -4.83c   +0.0000
iter:  75 23:33:34   -21.860188c -4.35  -4.47c   +0.0000
iter:  76 23:37:49   -21.860189c -4.30  -5.53c   +0.0000
iter:  77 23:40:14   -21.860189c -4.04  -5.15c   -0.0000
iter:  78 23:40:31   -21.860189c -5.63  -5.55c   -0.0000
iter:  79 23:40:49   -21.860189c -5.34  -5.41c   -0.0000
iter:  80 23:45:37   -21.860189c -4.24  -4.80c   -0.0000
iter:  81 23:45:53   -21.860189c -4.88  -5.09c   -0.0000
iter:  82 23:50:05   -21.860189c -4.09  -4.25c   -0.0000
iter:  83 23:52:44   -21.860189c -5.68  -5.30c   -0.0000
iter:  84 23:57:42   -21.860188c -4.01  -4.27c   -0.0000
iter:  85 00:02:36   -21.860189c -4.19  -4.79c   -0.0000
iter:  86 00:02:52   -21.860187c -3.39  -4.63c   -0.0000
iter:  87 00:05:12   -21.860189c -4.28  -5.15c   -0.0000
iter:  88 00:05:32   -21.860189c -5.19  -5.23c   -0.0000
iter:  89 00:11:05   -21.860189c -4.35  -4.89c   -0.0000
iter:  90 00:11:24   -21.860189c -4.41  -4.97c   -0.0000
iter:  91 00:14:43   -21.860188c -3.88  -5.05c   -0.0000
iter:  92 00:16:03   -21.860189c -4.19  -4.41c   -0.0000
iter:  93 00:19:05   -21.860189c -4.43  -4.15c   -0.0000
iter:  94 00:19:17   -21.860189c -5.05  -4.60c   +0.0000
iter:  95 00:22:23   -21.860187c -4.31  -4.92c   +0.0000
iter:  96 00:25:26   -21.860189c -3.99  -5.12c   +0.0000
iter:  97 00:25:38   -21.860183c -2.86  -4.74c   +0.0000
iter:  98 00:25:48   -21.860189c -4.71  -5.56c   +0.0000
iter:  99 00:26:58   -21.860189c -5.82  -5.75c   +0.0000
iter: 100 00:27:09   -21.860189c -5.68  -5.38c   +0.0000
iter: 101 00:30:07   -21.860188c -3.60  -4.45c   +0.0000
iter: 102 00:31:35   -21.860189c -4.24  -6.07c   +0.0000
iter: 103 00:34:58   -21.860184c -3.21  -4.97c   +0.0000
iter: 104 00:38:00   -21.860189c -4.21  -4.48c   +0.0000
iter: 105 00:38:11   -21.860187c -3.39  -4.94c   +0.0000
iter: 106 00:38:21   -21.860189c -4.69  -5.21c   +0.0000
iter: 107 00:41:09   -21.860189c -5.49  -4.89c   +0.0000
iter: 108 00:41:19   -21.860189c -4.93  -5.00c   +0.0000
iter: 109 00:44:24   -21.860188c -3.81  -5.05c   +0.0000
iter: 110 00:47:35   -21.860189c -5.99  -4.56c   +0.0000
iter: 111 00:50:42   -21.860185c -3.08  -4.84c   +0.0000
iter: 112 00:50:53   -21.860189c -4.05  -5.20c   +0.0000
iter: 113 00:51:03   -21.860189c -7.22  -5.08c   +0.0000
iter: 114 00:51:53   -21.860189c -4.61  -4.56c   +0.0000
iter: 115 00:53:54   -21.860189c -4.27  -4.80c   +0.0000
iter: 116 00:56:55   -21.860187c -3.62  -4.27c   +0.0000
iter: 117 01:00:22   -21.851248  +0.31  -4.39c   +0.0000
iter: 118 01:03:46   -21.860189  -4.43  -3.11    +0.0000
iter: 119 01:05:32   -21.860189  -5.35  -5.74c   +0.0000
iter: 120 01:08:34   -21.860189c -5.31  -3.99    +0.0000
iter: 121 01:10:32   -21.860189c -5.45  -4.68c   +0.0000
iter: 122 01:13:49   -21.860179c -3.27  -4.66c   +0.0000
iter: 123 01:17:08   -21.860187c -3.46  -4.70c   +0.0000
iter: 124 01:20:18   -21.860145c -1.98  -3.04    +0.0000
iter: 125 01:22:17   -21.860189c -6.11  -5.61c   +0.0000
iter: 126 01:25:19   -21.860189c -4.23  -3.99    +0.0000
iter: 127 01:27:18   -21.860189c -5.59  -5.52c   +0.0000
iter: 128 01:30:30   -21.860188c -3.73  -4.17c   +0.0000
iter: 129 01:33:38   -21.860189c -4.30  -4.92c   +0.0000
iter: 130 01:33:49   -21.860187c -3.37  -4.79c   +0.0000
iter: 131 01:33:59   -21.860189c -5.21  -5.62c   +0.0000
iter: 132 01:35:27   -21.860189c -5.78  -5.53c   +0.0000
iter: 133 01:35:37   -21.860189c -5.32  -5.50c   +0.0000
iter: 134 01:39:14   -21.859518c -0.89  -4.66c   +0.0000
iter: 135 01:42:58   -21.860189c -4.93  -3.88    +0.0000
iter: 136 01:46:12   -21.860188c -3.54  -3.44    +0.0000
iter: 137 01:46:22   -21.860189c -4.64  -5.38c   +0.0000
iter: 138 01:46:33   -21.860189c -6.15  -6.25c   +0.0000
iter: 139 01:46:43   -21.860189c -5.69  -5.52c   +0.0000
iter: 140 01:50:04   -21.860119c -1.77  -3.46    +0.0000
iter: 141 01:53:20   -21.860189c -4.75  -4.93c   +0.0000
iter: 142 01:54:49   -21.860189c -5.81  -5.72c   +0.0000
iter: 143 01:56:03   -21.860189c -5.38  -4.84c   +0.0000
iter: 144 01:58:35   -21.860189c -4.74  -4.91c   +0.0000
iter: 145 02:01:44   -21.860188c -3.93  -4.22c   +0.0000
iter: 146 02:04:23   -21.860188c -3.54  -4.98c   +0.0000
iter: 147 02:07:52   -21.859929c -1.26  -4.00c   +0.0000
iter: 148 02:15:29   -22.040832  -0.84  -2.25    +0.0000
iter: 149 02:31:22   -21.877367  -1.20  -1.88    +0.0000
iter: 150 02:39:20   -21.964902  -0.11  -1.93    +0.0000
iter: 151 02:45:43   -22.135979  +0.11  -14.71c   +0.0000
iter: 152 02:53:19   -22.480396  +0.53  -15.40c   +0.0000
iter: 153 02:55:58   -22.201742  +0.94  -15.35c   +0.0000
iter: 154 03:00:54   -22.052948  +1.43  -15.00c   +0.0000
iter: 155 03:04:54   -20.609142  +1.87  -15.07c   -0.0000
iter: 156 03:15:34   -21.203356  +2.16  -15.34c   +0.0000
iter: 157 03:21:57   -20.633101  +2.38  -15.54c   -0.0000
iter: 158 03:24:55   -17.662445  +2.94  -15.50c   +0.0000
iter: 159 03:29:06   -15.145534  +3.08  -15.37c   -0.0000
iter: 160 03:32:25   -11.650646  +3.28  -14.82c   -0.0000
iter: 161 03:37:29    13.278407  +3.93  -15.36c   +0.0000
iter: 162 03:40:07    79.052370  +4.38  -15.22c   -0.0000
iter: 163 03:43:24   -17.393571  +2.96  -14.84c   +0.0000
iter: 164 03:47:14   135.831022  +4.57  -15.35c   +0.0000
iter: 165 03:49:56    65.218292  +4.30  -14.97c   +0.0000
iter: 166 03:53:57    26.807001  +4.05  -15.20c   -0.0000
iter: 167 03:56:51    35.136821  +4.12  -15.31c   -0.0000
iter: 168 04:01:08    85.961544  +4.36  -15.22c   +0.0000
iter: 169 04:05:54   130.843095  +4.53  -15.29c   -0.0000
iter: 170 04:09:54    29.727764  +4.05  -14.96c   +0.0000
iter: 171 04:12:34    46.419016  +4.21  -15.07c   +0.0000
iter: 172 04:21:44    46.081079  +4.15  -14.76c   -0.0000
iter: 173 04:25:01    58.972310  +4.25  -14.86c   -0.0000
iter: 174 04:27:57     9.016907  +3.82  -15.14c   +0.0000
iter: 175 04:32:23    -7.692894  +3.28  -15.23c   -0.0000
iter: 176 04:36:21    16.591488  +3.95  -15.43c   -0.0000
iter: 177 04:46:56    -2.294488  +3.67  -15.40c   -0.0000
iter: 178 04:49:38   -19.349795  +2.59  -15.39c   -0.0000
iter: 179 05:00:32    -4.133023  +3.62  -15.44c   +0.0000
iter: 180 05:07:13   -18.709640  +2.77  -15.50c   -0.0000
iter: 181 05:09:51   -20.500788  +2.20  -15.40c   +0.0000
iter: 182 05:12:34    -2.700920  +3.66  -15.06c   -0.0000
iter: 183 05:15:02   -20.015621  +2.45  -15.22c   -0.0000
iter: 184 05:26:03   -21.611649  +0.46  -4.23c   +0.0000
iter: 185 05:32:13   -21.744088  +0.18  -4.47c   +0.0000
iter: 186 05:36:57   -21.704445  +0.87  -5.19c   -0.0000
iter: 187 05:42:49   -21.817720  -0.10  -4.25c   -0.0000
iter: 188 05:48:52   -21.835003  -0.70  -3.27    +0.0000
iter: 189 05:54:51   -21.836325  -0.10  -3.74    +0.0000
iter: 190 06:00:04   -21.836572c +0.12  -3.27    +0.0000
iter: 191 06:05:22   -21.849965  -0.51  -5.00c   +0.0000
iter: 192 06:10:51   -21.854059  -0.78  -4.06c   +0.0000
iter: 193 06:16:16   -21.854844c -0.67  -4.16c   +0.0000
iter: 194 06:20:12   -21.857294c -1.51  -4.36c   +0.0000
iter: 195 06:25:19   -21.858187c -1.70  -4.10c   +0.0000
iter: 196 06:29:13   -21.858133c -1.28  -4.10c   +0.0000
iter: 197 06:32:40   -21.858797c -1.77  -4.22c   +0.0000
iter: 198 06:36:47   -21.859134c -1.37  -4.95c   +0.0000
iter: 199 06:42:15   -21.847303  +0.09  -4.11c   +0.0000
iter: 200 06:46:50   -21.859615  -1.66  -4.97c   +0.0000
iter: 201 06:50:00   -21.859834  -2.46  -3.82    +0.0000
iter: 202 06:53:48   -21.859921c -2.42  -4.30c   +0.0000
iter: 203 06:57:05   -21.859942c -2.16  -4.69c   +0.0000
iter: 204 07:00:18   -21.859486c -1.23  -3.32    +0.0000
iter: 205 07:02:26   -21.860059c -2.69  -4.08c   +0.0000
iter: 206 07:04:23   -21.860074c -2.51  -4.01c   +0.0000
iter: 207 07:06:19   -21.860039c -2.01  -5.14c   +0.0000
iter: 208 07:08:05   -21.860009c -1.81  -5.65c   +0.0000
iter: 209 07:10:12   -21.859921c -1.61  -3.69    +0.0000
iter: 210 07:12:10   -21.860172c -3.34  -4.76c   +0.0000
iter: 211 07:13:34   -21.860180c -3.93  -5.38c   +0.0000
iter: 212 07:14:58   -21.860182c -3.28  -5.43c   +0.0000
iter: 213 07:16:59   -21.860151c -2.45  -4.47c   +0.0000
iter: 214 07:18:54   -21.860183c -3.35  -2.89    +0.0000
iter: 215 07:20:35   -21.860188c -4.56  -5.74c   +0.0000
iter: 216 07:21:54   -21.860188c -4.03  -6.07c   +0.0000
iter: 217 07:23:23   -21.860186c -3.86  -5.76c   +0.0000
iter: 218 07:24:51   -21.860183c -3.18  -5.50c   +0.0000
iter: 219 07:26:02   -21.860188c -4.83  -3.21    +0.0000
iter: 220 07:27:00   -21.860188c -6.03  -5.53c   +0.0000
iter: 221 07:28:07   -21.860188c -4.29  -4.02c   +0.0000
iter: 222 07:28:47   -21.860188c -4.88  -5.48c   +0.0000
iter: 223 07:29:58   -21.860188c -4.94  -4.95c   +0.0000
iter: 224 07:30:39   -21.860188c -4.74  -5.70c   +0.0000
iter: 225 07:31:33   -21.860189c -4.94  -5.37c   +0.0000
iter: 226 07:32:14   -21.860189c -5.51  -5.65c   +0.0000
iter: 227 07:33:08   -21.860188c -6.02  -5.19c   +0.0000
iter: 228 07:34:20   -21.860189c -6.06  -5.66c   +0.0000
iter: 229 07:35:01   -21.860189c -6.12  -5.22c   +0.0000
iter: 230 07:35:38   -21.860189c -6.46  -5.92c   +0.0000
iter: 231 07:36:19   -21.860189c -6.33  -5.80c   +0.0000
iter: 232 07:37:15   -21.860189c -5.53  -5.81c   -0.0000
iter: 233 07:37:48   -21.860189c -5.89  -5.69c   -0.0000
iter: 234 07:38:37   -21.860189c -4.63  -5.10c   -0.0000
iter: 235 07:39:18   -21.860189c -5.31  -5.72c   -0.0000
iter: 236 07:40:20   -21.860189c -4.49  -5.39c   -0.0000
iter: 237 07:41:55   -21.860189c -5.64  -5.90c   -0.0000
iter: 238 07:43:17   -21.860189c -5.96  -5.25c   -0.0000
iter: 239 07:43:54   -21.860189c -6.40  -5.76c   -0.0000
iter: 240 07:45:05   -21.860189c -5.46  -5.39c   -0.0000
iter: 241 07:45:59   -21.860189c -6.51  -6.52c   -0.0000
iter: 242 07:47:06   -21.860189c -5.61  -6.06c   -0.0000
iter: 243 07:47:42   -21.860189c -6.03  -5.53c   -0.0000
iter: 244 07:49:02   -21.860189c -5.17  -4.93c   -0.0000
iter: 245 07:49:57   -21.860189c -5.98  -5.75c   -0.0000
iter: 246 07:51:03   -21.860189c -5.31  -5.20c   -0.0000
iter: 247 07:52:23   -21.860189c -6.13  -4.33c   -0.0000
iter: 248 07:52:59   -21.860189c -6.86  -5.69c   -0.0000
iter: 249 07:53:10   -21.860189c -6.48  -6.34c   -0.0000
iter: 250 07:53:49   -21.860189c -6.88  -5.73c   -0.0000
iter: 251 07:54:26   -21.860189c -6.80  -6.02c   -0.0000
iter: 252 07:55:06   -21.860189c -6.39  -5.98c   -0.0000
iter: 253 07:56:11   -21.860189c -5.96  -6.23c   -0.0000
iter: 254 07:57:06   -21.860189c -6.81  -6.14c   -0.0000
iter: 255 07:58:13   -21.860189c -6.26  -5.21c   -0.0000
iter: 256 07:58:49   -21.860189c -6.70  -6.14c   -0.0000
iter: 257 07:59:48   -21.860189c -5.31  -5.71c   -0.0000
iter: 258 08:01:00   -21.860189c -6.56  -5.00c   -0.0000
iter: 259 08:02:33   -21.860189c -6.31  -5.46c   -0.0000
iter: 260 08:03:10   -21.860189c -6.54  -5.64c   -0.0000
iter: 261 08:04:30   -21.860189c -5.47  -5.53c   -0.0000
iter: 262 08:05:46   -21.860189c -7.29  -6.34c   -0.0000
iter: 263 08:05:56   -21.860189c -7.42c -6.54c   -0.0000

Occupied states converged after 1579 KS and 1732 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  08:05:57  -12.464294     3.0e+03
iter:   2  08:05:59  -12.655584     2.2e+03
iter:   3  08:06:01  -12.795706     1.5e+03
iter:   4  08:06:02  -12.862035     1.3e+03
iter:   5  08:06:04  -13.002241     8.1e+02
iter:   6  08:06:05  -13.265970     2.1e+01
iter:   7  08:06:07  -13.365943     1.5e+01
iter:   8  08:06:09  -13.289100     7.8e+01
iter:   9  08:06:10  -13.291889     1.3e+01
iter:  10  08:06:12  -13.317361     3.4e+00
iter:  11  08:06:13  -13.278711     1.1e+02
iter:  12  08:06:15  -13.277636     3.7e+01
iter:  13  08:06:17  -13.226347     1.0e+01
iter:  14  08:06:18  -13.234869     8.0e-01
iter:  15  08:06:20  -13.239875     2.5e+00
iter:  16  08:06:22  -13.252864     1.3e+00
iter:  17  08:06:23  -13.260091     4.9e+00
iter:  18  08:06:25  -13.262460     9.3e-01
iter:  19  08:06:27  -13.260610     1.9e+00
iter:  20  08:06:28  -13.255909     7.8e-01
iter:  21  08:06:30  -13.242937     1.9e+00
iter:  22  08:06:32  -13.222381     1.2e+01
iter:  23  08:06:33  -13.231898     2.7e-01
iter:  24  08:06:35  -13.233353     6.8e-02
iter:  25  08:06:36  -13.234207     4.6e-01
iter:  26  08:06:38  -13.233244     7.2e-01
iter:  27  08:06:40  -13.231350     3.7e+00
iter:  28  08:06:41  -13.231785     5.1e-02
iter:  29  08:06:43  -13.230770     2.1e-01
iter:  30  08:06:44  -13.226978     8.4e-01
iter:  31  08:06:46  -13.220634     4.5e+00
iter:  32  08:06:48  -13.222740     1.0e-01
iter:  33  08:06:49  -13.222591     7.2e-03
iter:  34  08:06:51  -13.221250     1.6e-01
iter:  35  08:06:52  -13.220243     5.5e-02
iter:  36  08:06:54  -13.216397     5.1e+00
iter:  37  08:06:56  -13.218555     2.0e-02
iter:  38  08:06:57  -13.218557     4.3e-02
iter:  39  08:06:59  -13.217571     1.9e-01
iter:  40  08:07:01  -13.215863     2.9e-01
iter:  41  08:07:02  -13.213987     1.1e-02
iter:  42  08:07:04  -13.213841     9.0e-03
iter:  43  08:07:05  -13.213444     2.4e-02
iter:  44  08:07:07  -13.213544     1.6e-01
iter:  45  08:07:09  -13.213830     2.8e-02
iter:  46  08:07:10  -13.214127     5.6e-02
iter:  47  08:07:12  -13.214046     5.9e-02
iter:  48  08:07:13  -13.213455     1.7e-01
iter:  49  08:07:15  -13.211562     2.8e-02
iter:  50  08:07:17  -13.207667     3.6e-01
iter:  51  08:07:18  -13.204605     1.0e-01
iter:  52  08:07:20  -13.190935     8.9e-01
iter:  53  08:07:22  -13.173183     3.6e-01
iter:  54  08:07:23  -13.154152     1.1e+00
iter:  55  08:07:25  -13.134161     1.3e+00
iter:  56  08:07:26  -13.113441     1.1e+01
iter:  57  08:07:28  -13.121410     1.8e+00
iter:  58  08:07:30  -13.143886     1.3e+00
iter:  59  08:07:31  -13.127463     6.1e+00
iter:  60  08:07:33  -13.105229     4.7e+00
iter:  61  08:07:34  -13.068627     3.8e+01
iter:  62  08:07:36  -13.055811     4.8e+00
iter:  63  08:07:38  -13.035195     2.0e+01
iter:  64  08:07:39  -13.012697     4.2e+00
iter:  65  08:07:41  -13.008923     1.2e+00
iter:  66  08:07:42  -13.006405     5.9e+00
iter:  67  08:07:44  -12.986732     4.3e+00
iter:  68  08:07:46  -12.966579     2.1e+01
iter:  69  08:07:47  -12.964575     4.7e+00
iter:  70  08:07:49  -12.939998     2.0e+00
iter:  71  08:07:51  -12.923776     5.2e+00
iter:  72  08:07:52  -12.813648     1.4e+02
iter:  73  08:07:54  -12.852424     5.9e-01
iter:  74  08:07:55  -12.863691     1.2e+00
iter:  75  08:07:57  -12.855515     9.4e-01
iter:  76  08:07:59  -12.799160     1.7e+01
iter:  77  08:08:01  -12.764687     1.2e+00
iter:  78  08:08:02  -12.770860     1.3e-01
iter:  79  08:08:04  -12.767703     2.5e-01
iter:  80  08:08:05  -12.732682     1.8e+01
iter:  81  08:08:07  -12.700730     2.8e+01
iter:  82  08:08:09  -12.716238     6.0e-01
iter:  83  08:08:10  -12.715841     6.9e-02
iter:  84  08:08:12  -12.703549     1.6e+00
iter:  85  08:08:13  -12.682442     4.5e+00
iter:  86  08:08:15  -12.637812     3.0e+00
iter:  87  08:08:17  -12.643899     9.9e-02
iter:  88  08:08:18  -12.647246     5.6e-02
iter:  89  08:08:20  -12.640075     1.9e-01
iter:  90  08:08:22  -12.626024     3.3e+00
iter:  91  08:08:23  -12.617990     2.0e-01
iter:  92  08:08:25  -12.612790     5.3e-02
iter:  93  08:08:26  -12.602696     1.4e-01
iter:  94  08:08:28  -12.589030     1.4e+00
iter:  95  08:08:30  -12.591320     1.3e-01
iter:  96  08:08:31  -12.590466     1.3e-02
iter:  97  08:08:33  -12.585077     9.8e-02
iter:  98  08:08:34  -12.579249     1.3e-01
iter:  99  08:08:36  -12.568895     6.7e+00
iter: 100  08:08:38  -12.568799     5.7e-02
iter: 101  08:08:39  -12.570593     6.2e-03
iter: 102  08:08:41  -12.571634     1.1e-01
iter: 103  08:08:42  -12.571635     6.2e-01
iter: 104  08:08:44  -12.570793     3.1e-02
iter: 105  08:08:46  -12.569663     7.2e-03
iter: 106  08:08:47  -12.567990     5.3e-02
iter: 107  08:08:49  -12.566088     1.6e-01
iter: 108  08:08:51  -12.564467     2.7e-02
iter: 109  08:08:52  -12.564763     2.5e-03
iter: 110  08:08:54  -12.565408     4.5e-02
iter: 111  08:08:55  -12.565816     1.4e-01
iter: 112  08:08:57  -12.565793     4.5e-02
iter: 113  08:08:59  -12.565809     1.6e-02
iter: 114  08:09:00  -12.565786     1.4e-02
iter: 115  08:09:02  -12.565743     2.7e-02
iter: 116  08:09:03  -12.565773     4.5e-01
iter: 117  08:09:05  -12.565956     3.4e-02
iter: 118  08:09:07  -12.566123     1.1e-02
iter: 119  08:09:08  -12.566341     5.5e-02
iter: 120  08:09:10  -12.566270     2.2e-01
iter: 121  08:09:11  -12.566070     1.2e-01
iter: 122  08:09:13  -12.565829     7.4e-03
iter: 123  08:09:15  -12.565311     6.0e-02
iter: 124  08:09:16  -12.564375     5.4e-02
iter: 125  08:09:18  -12.561694     3.7e+00
iter: 126  08:09:20  -12.562760     1.3e-01
iter: 127  08:09:21  -12.562903     1.1e-02
iter: 128  08:09:23  -12.562767     1.8e-01
iter: 129  08:09:24  -12.562523     3.1e-01
iter: 130  08:09:26  -12.561174     6.7e-01
iter: 131  08:09:28  -12.560762     8.1e-02
iter: 132  08:09:29  -12.560018     6.4e-02
iter: 133  08:09:31  -12.557066     2.2e-01
iter: 134  08:09:32  -12.551537     1.4e+00
iter: 135  08:09:34  -12.536946     1.0e+01
iter: 136  08:09:36  -12.540065     1.8e-01
iter: 137  08:09:37  -12.540368     5.1e-01
iter: 138  08:09:39  -12.530220     5.4e+00
iter: 139  08:09:41  -12.522654     4.5e+00
iter: 140  08:09:42  -12.526957     5.0e-01
iter: 141  08:09:44  -12.527771     2.4e-02
iter: 142  08:09:45  -12.525799     3.5e-01
iter: 143  08:09:47  -12.521213     6.1e+00
iter: 144  08:09:49  -12.521151     5.3e-01
iter: 145  08:09:50  -12.518130     4.3e-01
iter: 146  08:09:52  -12.513835     9.6e-01
iter: 147  08:09:53  -12.506497     4.7e+00
iter: 148  08:09:55  -12.507237     3.1e-01
iter: 149  08:09:57  -12.507059     3.8e-02
iter: 150  08:09:58  -12.505319     1.7e-01
iter: 151  08:10:00  -12.503730     8.7e-01
iter: 152  08:10:01  -12.497905     1.1e+01
iter: 153  08:10:03  -12.502978     6.7e-02
iter: 154  08:10:05  -12.503410     1.9e-02
iter: 155  08:10:06  -12.504306     2.8e-01
iter: 156  08:10:08  -12.504164     3.5e-01
iter: 157  08:10:10  -12.503331     3.0e-01
iter: 158  08:10:11  -12.502756     3.4e-02
iter: 159  08:10:13  -12.501233     6.2e-02
iter: 160  08:10:14  -12.500647     2.3e-01
iter: 161  08:10:16  -12.500775     4.7e-02
iter: 162  08:10:18  -12.501124     3.0e-02
iter: 163  08:10:19  -12.501584     2.4e-02
iter: 164  08:10:21  -12.502012     1.1e-01
iter: 165  08:10:22  -12.501730     1.2e+00
iter: 166  08:10:24  -12.501979     2.3e-02
iter: 167  08:10:26  -12.501855     3.3e-03
iter: 168  08:10:27  -12.501465     7.0e-02
iter: 169  08:10:29  -12.501392     2.3e-02
iter: 170  08:10:30  -12.500965     1.5e+00
iter: 171  08:10:32  -12.501618     1.2e-02
iter: 172  08:10:34  -12.501717     3.4e-03
iter: 173  08:10:35  -12.502126     3.7e-02
iter: 174  08:10:37  -12.502228     3.4e-02
iter: 175  08:10:38  -12.502249     7.6e-02
iter: 176  08:10:40  -12.502174     2.9e-03
iter: 177  08:10:42  -12.502126     1.2e-03
iter: 178  08:10:44  -12.502025     4.2e-03
iter: 179  08:10:45  -12.502113     2.6e-02
iter: 180  08:10:47  -12.502275     7.3e-03
iter: 181  08:10:49  -12.502383     1.5e-03
iter: 182  08:10:50  -12.502627     1.7e-03
iter: 183  08:10:52  -12.502615     3.5e-02
iter: 184  08:10:53  -12.502560     2.7e-03
iter: 185  08:10:55  -12.502483     2.8e-03
iter: 186  08:10:57  -12.502365     7.3e-03
iter: 187  08:10:58  -12.502256     2.6e-02
iter: 188  08:11:00  -12.502183     2.5e-02
iter: 189  08:11:01  -12.502257     1.5e-03
iter: 190  08:11:03  -12.502332     1.9e-03
iter: 191  08:11:05  -12.502557     3.6e-03
iter: 192  08:11:06  -12.502721     2.7e-02
iter: 193  08:11:08  -12.502662     1.0e-03
iter: 194  08:11:10  -12.502645     1.9e-04

Unoccupied orbitals converged after 194 iterations

Converged after 263 iterations.

Dipole moment: (-0.000005, -0.000078, -0.000060) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.152586)
   1 C  ( 0.000000,  0.000000, -0.152586)
   2 H  ( 0.000000,  0.000000,  0.006807)
   3 H  ( 0.000000,  0.000000,  0.006808)
   4 H  ( 0.000000,  0.000000,  0.006808)
   5 H  ( 0.000000,  0.000000,  0.006807)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +25.151914
Potential:      -26.332255
External:        +0.000000
XC:             -22.994665
Entropy (-ST):   +0.000000
Local:           +0.088384
SIC:             +2.226433
--------------------------
Free energy:    -21.860189
Extrapolated:   -21.860189

Spin contamination: 0.987386 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.91140    1.00000    -30.62915    1.00000
    1    -25.08273    1.00000    -25.42827    1.00000
    2    -22.21345    1.00000    -22.39624    1.00000
    3    -21.28353    1.00000    -20.79060    1.00000
    4    -18.84809    1.00000    -18.85558    1.00000
    5     -2.48879    1.00000    -17.40814    1.00000
    6    -10.49728    0.00000     -5.97012    0.00000
    7     -4.42864    0.00000     -1.66065    0.00000
    8     -2.23383    0.00000     -0.94123    0.00000
    9     -1.51334    0.00000     -0.80912    0.00000
   10     -0.93254    0.00000     -0.26688    0.00000
   11     -0.56376    0.00000      0.03694    0.00000
   12     -0.50427    0.00000      0.38582    0.00000
   13     -0.42031    0.00000      0.59397    0.00000
   14     -0.22796    0.00000      0.65105    0.00000
   15     -0.20288    0.00000      0.66563    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    4    -27.01413    1.00000    4    -23.25340    1.00000
    3    -22.82136    1.00000    2    -23.25336    1.00000
    2    -22.82133    1.00000    5    -23.25335    1.00000
    0    -22.82132    1.00000    3    -23.25331    1.00000
    1    -22.82129    1.00000    1    -21.24728    1.00000
    9     -6.53617    0.00000    0    -21.24728    1.00000
   10     -5.00580    0.00000    6     -5.96648    0.00000
    8     -2.85344    0.00000    7     -1.61876    0.00000
    5     -2.52857    1.00000    9     -0.85217    0.00000
   11     -2.01213    0.00000    8     -0.78969    0.00000
    7     -1.67101    0.00000   10     -0.26689    0.00000
   12     -1.04547    0.00000   11      0.30929    0.00000
    6     -0.82726    0.00000   14      0.42145    0.00000
   14     -0.74986    0.00000   12      0.43491    0.00000
   13     -0.56296    0.00000   15      0.47952    0.00000
   15     -0.26071    0.00000   13      0.53421    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.811183  -9.949310  -0.138127    1.000  1.000
band:   1    9.811192  -9.949321  -0.138129    1.000  1.000
band:   2    9.811187  -9.949314  -0.138128    1.000  1.000
band:   3    9.811186  -9.949314  -0.138128    1.000  1.000
band:   4   10.693052 -10.914193  -0.221141    1.000  1.000
band:   5    1.743572  -2.066483  -0.322911    1.000  1.000
---------------------------------------------------------
Total       51.681371 -52.777935  -1.096564


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    7.896070  -8.189900  -0.293830    1.000  1.000
band:   1    7.896070  -8.189900  -0.293830    1.000  1.000
band:   2    9.794906  -9.930459  -0.135553    1.000  1.000
band:   3    9.794904  -9.930456  -0.135552    1.000  1.000
band:   4    9.794904  -9.930456  -0.135552    1.000  1.000
band:   5    9.794900  -9.930452  -0.135552    1.000  1.000
---------------------------------------------------------
Total       54.971755 -56.101623  -1.129869


Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.387     0.387   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.280     0.004   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.141     0.141   0.0% |
 Hartree integrate/restrict:                 0.117     0.117   0.0% |
 Poisson:                                    0.662     0.033   0.0% |
  Communicate from 1D:                       0.166     0.166   0.0% |
  Communicate from 2D:                       0.081     0.081   0.0% |
  Communicate to 1D:                         0.103     0.103   0.0% |
  Communicate to 2D:                         0.147     0.147   0.0% |
  FFT 1D:                                    0.050     0.050   0.0% |
  FFT 2D:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 2.346     2.346   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               52412.780    25.020   0.0% |
 Apply hamiltonian:                          0.204     0.204   0.0% |
 Direct Minimisation step:               51888.146   187.017   0.4% |
  Get Search Direction:                    895.726   895.726   1.7% ||
  Gradient unoccupied orbitals:             75.637    32.062   0.1% |
   Apply hamiltonian:                       24.921    24.921   0.0% |
   Orthonormalize:                          18.654     0.047   0.0% |
    calc_s_matrix:                           3.631     3.631   0.0% |
    inverse-cholesky:                        1.106     1.106   0.0% |
    projections:                             0.025     0.025   0.0% |
    rotate_psi_s:                           13.845    13.845   0.0% |
  Inner loop:                            50689.538  1046.531   2.0% ||
   Density:                                 12.170     0.003   0.0% |
    Atomic density matrices:                 2.102     2.102   0.0% |
    Mix:                                     7.510     7.510   0.0% |
    Multipole moments:                       0.120     0.120   0.0% |
    Pseudo density:                          2.436     2.433   0.0% |
     Symmetrize density:                     0.003     0.003   0.0% |
   Energy and gradients:                 36508.049   375.410   0.7% |
    KS e/g grid calculations:             2723.568   181.903   0.3% |
     Apply hamiltonian:                   2541.664  2541.664   4.8% |-|
    SIC e/g grid calculations:           33076.853   432.171   0.8% |
     Get Pseudo Potential:               25375.610 25375.610  48.4% |------------------|
     PAW:                                 7269.073  7269.073  13.9% |-----|
    Unitary gradients:                     332.219   332.219   0.6% |
   Hamiltonian:                            176.135     0.239   0.0% |
    Atomic:                                  0.022     0.022   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.026     0.026   0.0% |
    Communicate:                             5.513     5.513   0.0% |
    Hartree integrate/restrict:              5.412     5.412   0.0% |
    New Kinetic Energy:                     15.030    15.030   0.0% |
    Poisson:                                29.636     1.210   0.0% |
     Communicate from 1D:                    4.723     4.723   0.0% |
     Communicate from 2D:                    4.287     4.287   0.0% |
     Communicate to 1D:                      4.218     4.218   0.0% |
     Communicate to 2D:                      5.816     5.816   0.0% |
     FFT 1D:                                 3.798     3.798   0.0% |
     FFT 2D:                                 5.584     5.584   0.0% |
    XC 3D grid:                            119.437   119.437   0.2% |
    vbar:                                    0.820     0.820   0.0% |
   Unitary matrix:                           3.265     3.265   0.0% |
   Update Kohn-Sham energy:              12943.380     0.351   0.0% |
    Density:                               817.466     0.176   0.0% |
     Atomic density matrices:              162.845   162.845   0.3% |
     Mix:                                  481.008   481.008   0.9% |
     Multipole moments:                      7.021     7.021   0.0% |
     Pseudo density:                       166.417   166.254   0.3% |
      Symmetrize density:                    0.163     0.163   0.0% |
    Hamiltonian:                         12125.563    17.984   0.0% |
     Atomic:                                 1.648     1.622   0.0% |
      XC Correction:                         0.027     0.027   0.0% |
     Calculate atomic Hamiltonians:          1.876     1.876   0.0% |
     Communicate:                          371.623   371.623   0.7% |
     Hartree integrate/restrict:           381.030   381.030   0.7% |
     New Kinetic Energy:                   950.780   950.780   1.8% ||
     Poisson:                             2075.085    88.229   0.2% |
      Communicate from 1D:                 339.396   339.396   0.6% |
      Communicate from 2D:                 309.454   309.454   0.6% |
      Communicate to 1D:                   299.628   299.628   0.6% |
      Communicate to 2D:                   392.807   392.807   0.7% |
      FFT 1D:                              262.665   262.665   0.5% |
      FFT 2D:                              382.907   382.907   0.7% |
     XC 3D grid:                          8272.352  8272.352  15.8% |-----|
     vbar:                                  53.184    53.184   0.1% |
   projections:                              0.008     0.008   0.0% |
  Orthonormalize:                           40.229     0.100   0.0% |
   calc_s_matrix:                            7.107     7.107   0.0% |
   inverse-cholesky:                        11.123    11.123   0.0% |
   projections:                              0.046     0.046   0.0% |
   rotate_psi_s:                            21.853    21.853   0.0% |
 Initial Localization:                     488.984    20.241   0.0% |
  Inner loop:                              468.743     2.238   0.0% |
   Energy and gradients:                   466.497     0.714   0.0% |
    SIC e/g grid calculations:             463.544     1.894   0.0% |
     Get Pseudo Potential:                 392.497   392.497   0.7% |
     PAW:                                   69.153    69.153   0.1% |
    Unitary gradients:                       2.239     2.239   0.0% |
   Unitary matrix:                           0.008     0.008   0.0% |
 Inner loop:                                 7.565     0.832   0.0% |
  Energy and gradients:                      5.371     0.056   0.0% |
   KS e/g grid calculations:                 0.220     0.022   0.0% |
    Apply hamiltonian:                       0.198     0.198   0.0% |
   SIC e/g grid calculations:                5.055     0.090   0.0% |
    Get Pseudo Potential:                    3.797     3.797   0.0% |
    PAW:                                     1.168     1.168   0.0% |
   Unitary gradients:                        0.040     0.040   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.363     0.000   0.0% |
   Density:                                  0.105     0.000   0.0% |
    Atomic density matrices:                 0.026     0.026   0.0% |
    Mix:                                     0.053     0.053   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.026     0.026   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.257     0.002   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.036     0.036   0.0% |
    Hartree integrate/restrict:              0.042     0.042   0.0% |
    New Kinetic Energy:                      0.077     0.077   0.0% |
    Poisson:                                 0.218     0.010   0.0% |
     Communicate from 1D:                    0.036     0.036   0.0% |
     Communicate from 2D:                    0.030     0.030   0.0% |
     Communicate to 1D:                      0.032     0.032   0.0% |
     Communicate to 2D:                      0.039     0.039   0.0% |
     FFT 1D:                                 0.028     0.028   0.0% |
     FFT 2D:                                 0.042     0.042   0.0% |
    XC 3D grid:                              0.874     0.874   0.0% |
    vbar:                                    0.009     0.009   0.0% |
 Orthonormalize:                             0.295     0.000   0.0% |
  Orthonormalize:                            0.295     0.000   0.0% |
   calc_s_matrix:                            0.053     0.053   0.0% |
   inverse-cholesky:                         0.122     0.122   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.120     0.120   0.0% |
 SIC e/g grid calculations:                  2.565     0.080   0.0% |
  Get Pseudo Potential:                      1.902     1.902   0.0% |
  PAW:                                       0.583     0.583   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      59.484    59.484   0.1% |
-------------------------------------------------------------------
Total:                                             52475.932 100.0%

Memory usage: 3.57 GiB
Date: Fri Aug 18 08:11:23 2023
