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

User:   aes38@compute-75
Date:   Mon Aug 21 11:14:41 2023
Arch:   x86_64
Pid:    647133
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/FDsic
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: 8
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                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: True,
                need_localization: True,
                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: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  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: -3093.460741  # 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 

Occupation numbers: # Uniform distribution of occupation numbers 

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
 

Densities:
  Coarse grid: 132*144*144 grid
  Fine grid: 264*288*288 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*288 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: 454.84 MiB
  Calculator: 341.18 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 185.05 MiB
      Arrays psit_nG: 159.99 MiB
      Eigensolver: 25.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  16 bands from LCAO basis set

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  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  11:16:39    0.000000     8.521687     8.521687      1.1e+01      3.5e+00
iter:   2  11:17:14    0.000000     7.263561     7.263561      1.0e+01      1.4e+00
iter:   3  11:17:49    0.000000     6.474943     6.474943      5.9e+00      1.8e+00
iter:   4  11:18:25    0.000000     6.110743     6.110743      1.0e+01      1.8e+00
iter:   5  11:20:10    0.000000     5.696644     5.696644      4.5e+00      1.0e+00
iter:   6  11:21:19    0.000000     5.209989     5.209989      2.6e+00      1.1e+00
iter:   7  11:21:54    0.000000     4.967697     4.967697      4.6e+00      1.2e+00
iter:   8  11:22:28    0.000000     4.683227     4.683227      7.3e+00      6.3e-01
iter:   9  11:23:03    0.000000     4.504143     4.504143      3.0e+00      5.1e-01
iter:  10  11:24:12    0.000000     4.371691     4.371691      3.6e+00      4.8e-01
iter:  11  11:24:47    0.000000     4.328414     4.328414      3.6e+00      8.0e-01
iter:  12  11:25:21    0.000000     4.272064     4.272064      4.7e+00      5.0e-01
iter:  13  11:25:56    0.000000     4.237337     4.237337      1.8e+00      1.2e-01
iter:  14  11:26:31    0.000000     4.231593     4.231593      2.8e-01      1.0e-01
iter:  15  11:27:05    0.000000     4.228462     4.228462      2.1e-01      7.7e-02
iter:  16  11:27:40    0.000000     4.227398     4.227398      7.8e-01      1.7e-01
iter:  17  11:28:15    0.000000     4.225507     4.225507      4.0e-01      9.9e-02
iter:  18  11:28:50    0.000000     4.224015     4.224015      1.8e-01      5.0e-02
iter:  19  11:29:25    0.000000     4.223195     4.223195      4.8e-02      2.1e-02
iter:  20  11:30:00    0.000000     4.222901     4.222901      5.0e-02      1.5e-02
iter:  21  11:30:34    0.000000     4.222694     4.222694      8.8e-02      2.6e-02
iter:  22  11:31:44    0.000000     4.222627     4.222627      4.9e-02      1.4e-02
iter:  23  11:32:17    0.000000     4.222597     4.222597      3.4e-02      9.9e-03
iter:  24  11:32:47    0.000000     4.222552     4.222552      2.2e-02      6.2e-03
iter:  25  11:33:17    0.000000     4.222526     4.222526      1.4e-02      4.5e-03
iter:  26  11:33:48    0.000000     4.222507     4.222507      2.7e-02      7.7e-03
iter:  27  11:34:49    0.000000     4.222495     4.222495      1.5e-02      4.5e-03
iter:  28  11:35:19    0.000000     4.222489     4.222489      8.4e-03      3.4e-03
iter:  29  11:35:50    0.000000     4.222482     4.222482      6.5e-03      2.0e-03
iter:  30  11:36:21    0.000000     4.222478     4.222478      7.3e-03      2.2e-03
iter:  31  11:37:21    0.000000     4.222474     4.222474      9.8e-03      3.7e-03
iter:  32  11:37:52    0.000000     4.222472     4.222472      5.0e-03      1.5e-03
iter:  33  11:38:23    0.000000     4.222471     4.222471      4.1e-03      1.3e-03
iter:  34  11:38:53    0.000000     4.222469     4.222469      5.7e-03      2.0e-03
iter:  35  11:39:55    0.000000     4.222469     4.222469      4.7e-03      1.6e-03
iter:  36  11:40:26    0.000000     4.222468     4.222468      3.6e-03      1.2e-03
iter:  37  11:40:56    0.000000     4.222468     4.222468      1.0e-03      3.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:45
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 11:42:45   -18.044289  +0.90  -1.55    -0.0000
iter:   2 11:53:04   -18.420796  +0.19  -1.70    -0.0000
iter:   3 11:57:48   -18.478839  -0.43  -2.35    -0.0000
iter:   4 12:04:09   -18.506411  -0.07  -2.32    -0.0000
iter:   5 12:10:24   -18.363781  +1.54  -2.35    +0.0000
iter:   6 12:14:09   -18.520401  -0.28  -2.64    -0.0000
iter:   7 12:19:57   -18.526186  -0.65  -3.03    -0.0000
iter:   8 12:26:18   -18.529493  -0.22  -2.81    -0.0000
iter:   9 12:32:07   -18.511922  +0.70  -2.84    -0.0000
iter:  10 12:37:28   -18.534311  -0.85  -3.10    -0.0000
iter:  11 12:39:42   -18.535263  -1.86  -3.43    -0.0000
iter:  12 12:43:26   -18.535400c -1.51  -3.45    +0.0000
iter:  13 12:47:44   -18.534271c -0.49  -3.32    -0.0000
iter:  14 12:48:55   -18.535663c -2.49  -3.70    -0.0000
iter:  15 12:50:38   -18.535685c -3.64  -4.31c   +0.0000
iter:  16 12:52:20   -18.535692c -3.42  -4.22c   -0.0000
iter:  17 12:54:04   -18.535662c -2.09  -4.16c   -0.0000
iter:  18 12:54:41   -18.535697c -3.73  -4.68c   +0.0000
iter:  19 12:55:17   -18.535698c -4.75  -5.18c   -0.0000
iter:  20 12:55:53   -18.535698c -4.32  -5.10c   -0.0000
iter:  21 12:56:29   -18.535698c -4.12  -5.04c   -0.0000
iter:  22 12:57:05   -18.535698c -4.08  -5.12c   +0.0000
iter:  23 12:57:41   -18.535698c -5.60  -5.52c   -0.0000
iter:  24 12:58:16   -18.535698c -6.16  -5.85c   -0.0000
iter:  25 12:58:52   -18.535698c -5.27  -5.58c   +0.0000
iter:  26 12:59:28   -18.535698c -4.96  -5.77c   -0.0000
iter:  27 13:00:04   -18.535698c -4.39  -5.46c   -0.0000
iter:  28 13:00:41   -18.535698c -6.05  -5.75c   -0.0000
iter:  29 13:01:17   -18.535698c -5.93  -6.11c   +0.0000
iter:  30 13:01:52   -18.535698c -5.37  -5.74c   -0.0000
iter:  31 13:02:28   -18.535698c -4.70  -5.70c   -0.0000
iter:  32 13:03:03   -18.535698c -5.54  -5.85c   +0.0000
iter:  33 13:03:40   -18.535698c -6.17  -5.86c   -0.0000
iter:  34 13:04:15   -18.535698c -5.31  -5.92c   -0.0000
iter:  35 13:04:50   -18.535698c -5.11  -5.84c   +0.0000
iter:  36 13:05:25   -18.535698c -5.73  -5.91c   +0.0000
iter:  37 13:06:02   -18.535698c -5.83  -5.78c   -0.0000
iter:  38 13:06:36   -18.535698c -5.78  -5.91c   -0.0000
iter:  39 13:07:11   -18.535698c -6.44  -6.23c   +0.0000
iter:  40 13:07:46   -18.535698c -6.09  -6.03c   -0.0000
iter:  41 13:08:21   -18.535698c -5.90  -6.09c   +0.0000
iter:  42 13:08:57   -18.535698c -6.18  -6.28c   +0.0000
iter:  43 13:09:32   -18.535698c -5.47  -5.82c   -0.0000
iter:  44 13:10:07   -18.535698c -5.99  -5.97c   -0.0000
iter:  45 13:10:43   -18.535699c -6.43  -6.30c   +0.0000
iter:  46 13:11:18   -18.535699c -6.08  -5.90c   +0.0000
iter:  47 13:11:54   -18.535699c -5.84  -6.08c   +0.0000
iter:  48 13:12:29   -18.535699c -6.20  -6.67c   -0.0000
iter:  49 13:13:04   -18.535699c -6.11  -5.99c   -0.0000
iter:  50 13:13:40   -18.535698c -5.38  -6.04c   -0.0000
iter:  51 13:14:14   -18.535699c -6.33  -6.53c   -0.0000
iter:  52 13:14:30   -18.535699c -7.05  -6.40c   -0.0000
iter:  53 13:14:46   -18.535699c -6.40  -6.33c   -0.0000
iter:  54 13:15:03   -18.535699c -5.83  -6.15c   +0.0000
iter:  55 13:15:19   -18.535699c -6.02  -5.95c   -0.0000
iter:  56 13:15:35   -18.535699c -6.72  -6.38c   +0.0000
iter:  57 13:15:52   -18.535699c -6.34  -6.15c   +0.0000
iter:  58 13:16:08   -18.535699c -5.21  -5.89c   -0.0000
iter:  59 13:16:24   -18.535699c -6.75  -6.49c   +0.0000
iter:  60 13:16:41   -18.535699c -6.88  -6.38c   -0.0000
iter:  61 13:16:57   -18.535699c -6.68  -6.32c   -0.0000
iter:  62 13:17:13   -18.535699c -5.31  -6.20c   -0.0000
iter:  63 13:17:30   -18.535699c -6.72  -6.48c   -0.0000
iter:  64 13:17:46   -18.535699c -7.58c -6.57c   -0.0000

Occupied states converged after 65 KS and 166 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  13:17:50   -5.388372     1.1e+01
iter:   2  13:17:54   -5.414828     8.2e+00
iter:   3  13:17:59   -5.429674     1.8e+01
iter:   4  13:18:03   -5.426709     5.8e+01
iter:   5  13:18:08   -5.133158     8.7e+02
iter:   6  13:18:13   -5.429623     5.4e+01
iter:   7  13:18:18   -5.200996     7.4e+02
iter:   8  13:18:23   -5.256141     4.8e+02
iter:   9  13:18:27   -5.350105     3.1e+02
iter:  10  13:18:32   -5.243615     6.0e+02
iter:  11  13:18:37   -5.322697     3.7e+02
iter:  12  13:18:41   -5.377994     2.3e+02
iter:  13  13:18:46   -4.973263     1.3e+03
iter:  14  13:18:51   -5.185600     7.5e+02
iter:  15  13:18:56   -4.183086     3.6e+03
iter:  16  13:19:00   -4.325354     3.2e+03
iter:  17  13:19:05   -3.560018     5.4e+03
iter:  18  13:19:10   -3.563404     5.4e+03
iter:  19  13:19:15   -4.674919     2.3e+03
iter:  20  13:19:19   -4.963215     1.4e+03
iter:  21  13:19:24   -3.024656     7.1e+03
iter:  22  13:19:29   -3.056921     7.0e+03
iter:  23  13:19:33   -3.938522     4.3e+03
iter:  24  13:19:38   -4.515881     2.5e+03
iter:  25  13:19:43   -3.676904     5.0e+03
iter:  26  13:19:47   -4.435381     2.8e+03
iter:  27  13:19:52   -4.953114     1.3e+03
iter:  28  13:19:56   -4.677674     2.0e+03
iter:  29  13:20:00   -5.258111     3.6e+02
iter:  30  13:20:04   -5.309629     1.9e+02
iter:  31  13:20:08   -4.943399     1.2e+03
iter:  32  13:20:12   -5.304757     1.6e+02
iter:  33  13:20:15   -5.262982     2.7e+02
iter:  34  13:20:18   -4.851132     1.3e+03
iter:  35  13:20:21   -4.208985     3.0e+03
iter:  36  13:20:24   -5.266733     1.1e+02
iter:  37  13:20:26   -5.295667     5.2e+01
iter:  38  13:20:29   -5.261540     1.4e+02
iter:  39  13:20:32   -5.261225     7.0e+01
iter:  40  13:20:35   -4.834664     1.2e+03
iter:  41  13:20:37   -5.252765     2.1e+01
iter:  42  13:20:40   -5.262589     3.2e+00
iter:  43  13:20:43   -5.257414     1.2e+01
iter:  44  13:20:46   -5.167425     2.5e+02
iter:  45  13:20:48   -5.239120     2.6e+01
iter:  46  13:20:51   -5.239334     9.9e+00
iter:  47  13:20:54   -5.229589     1.5e+01
iter:  48  13:20:57   -5.086898     3.9e+02
iter:  49  13:21:00   -5.209674     1.2e+01
iter:  50  13:21:02   -5.214631     1.9e+00
iter:  51  13:21:05   -5.211337     1.4e+01
iter:  52  13:21:08   -5.199436     4.5e+01
iter:  53  13:21:10   -5.202417     2.3e+01
iter:  54  13:21:13   -5.208178     5.1e+00
iter:  55  13:21:16   -5.208026     5.2e+00
iter:  56  13:21:19   -5.201473     1.4e+01
iter:  57  13:21:22   -5.189732     3.8e+01
iter:  58  13:21:24   -5.203351     1.6e+00
iter:  59  13:21:27   -5.203463     7.2e-01
iter:  60  13:21:30   -5.199154     6.8e+00
iter:  61  13:21:33   -5.195461     7.1e+00
iter:  62  13:21:35   -5.169673     6.2e+01
iter:  63  13:21:38   -5.191188     2.8e-01
iter:  64  13:21:41   -5.190647     2.3e+00
iter:  65  13:21:44   -5.187542     5.6e+00
iter:  66  13:21:46   -5.181801     1.4e+01
iter:  67  13:21:49   -5.184575     2.2e-01
iter:  68  13:21:52   -5.184324     3.9e-01
iter:  69  13:21:55   -5.181790     2.4e+00
iter:  70  13:21:57   -5.174712     1.5e+01
iter:  71  13:22:00   -5.180817     3.9e-01
iter:  72  13:22:03   -5.180825     6.3e-02
iter:  73  13:22:06   -5.179709     7.4e-01
iter:  74  13:22:08   -5.178308     1.9e+00
iter:  75  13:22:11   -5.176888     1.7e+00
iter:  76  13:22:14   -5.177491     4.7e-02
iter:  77  13:22:17   -5.177265     4.8e-01
iter:  78  13:22:19   -5.177084     4.2e-01
iter:  79  13:22:22   -5.175065     4.6e+00
iter:  80  13:22:25   -5.176788     7.8e-02
iter:  81  13:22:28   -5.176806     9.1e-03
iter:  82  13:22:30   -5.176570     1.9e-01
iter:  83  13:22:33   -5.175571     2.4e+00
iter:  84  13:22:36   -5.176221     2.0e-01
iter:  85  13:22:39   -5.176161     7.8e-02
iter:  86  13:22:41   -5.175996     2.2e-01
iter:  87  13:22:44   -5.175256     1.5e+00
iter:  88  13:22:47   -5.175685     1.5e-01
iter:  89  13:22:50   -5.175719     1.2e-02
iter:  90  13:22:52   -5.175637     8.3e-02
iter:  91  13:22:55   -5.175439     3.8e-01
iter:  92  13:22:58   -5.175183     6.8e-01
iter:  93  13:23:01   -5.175389     3.9e-02
iter:  94  13:23:03   -5.175395     4.5e-02
iter:  95  13:23:06   -5.175231     3.8e-01
iter:  96  13:23:09   -5.175297     1.1e-01
iter:  97  13:23:12   -5.175322     2.6e-02
iter:  98  13:23:14   -5.175269     1.9e-02
iter:  99  13:23:17   -5.175159     4.8e-02
iter: 100  13:23:20   -5.174405     1.6e+00
iter: 101  13:23:23   -5.174860     1.5e-01
iter: 102  13:23:25   -5.174765     1.3e-01
iter: 103  13:23:28   -5.174451     4.9e-01
iter: 104  13:23:31   -5.173999     9.0e-01
iter: 105  13:23:34   -5.173446     4.3e-01
iter: 106  13:23:36   -5.172138     6.0e-01
iter: 107  13:23:39   -5.167432     9.0e-01
iter: 108  13:23:42   -5.162139     1.1e+00
iter: 109  13:23:45   -5.155931     2.3e+00
iter: 110  13:23:47   -5.149072     4.2e+00
iter: 111  13:23:50   -5.142779     6.0e+00
iter: 112  13:23:53   -5.137917     7.0e+00
iter: 113  13:23:56   -5.118388     5.0e+01
iter: 114  13:23:58   -5.112622     5.0e+01
iter: 115  13:24:01   -4.780458     9.3e+02
iter: 116  13:24:04   -5.084037     4.2e+01
iter: 117  13:24:07   -5.070331     1.2e+02
iter: 118  13:24:09   -5.089725     8.8e+01
iter: 119  13:24:12   -4.750661     1.0e+03
iter: 120  13:24:15   -5.080956     8.9e+01
iter: 121  13:24:18   -5.099456     2.9e+01
iter: 122  13:24:20   -5.033982     1.8e+02
iter: 123  13:24:23   -4.991458     2.7e+02
iter: 124  13:24:26   -5.015570     1.9e+02
iter: 125  13:24:29   -4.723318     9.4e+02
iter: 126  13:24:31   -5.040666     8.9e+01
iter: 127  13:24:34   -5.065512     3.6e+01
iter: 128  13:24:37   -5.071834     2.1e+01
iter: 129  13:24:40   -5.049804     3.0e+01
iter: 130  13:24:42   -4.891239     5.0e+02
iter: 131  13:24:45   -5.022417     1.3e+02
iter: 132  13:24:48   -5.066651     1.3e+01
iter: 133  13:24:51   -5.069100     4.4e+00
iter: 134  13:24:53   -5.037394     9.0e+01
iter: 135  13:24:56   -4.970050     2.5e+02
iter: 136  13:24:59   -5.058288     2.1e+01
iter: 137  13:25:02   -5.045299     5.8e+01
iter: 138  13:25:04   -5.040284     8.3e+01
iter: 139  13:25:07   -5.019904     1.3e+02
iter: 140  13:25:10   -5.067023     7.3e+00
iter: 141  13:25:13   -5.070094     1.2e+01
iter: 142  13:25:15   -5.073431     1.1e+01
iter: 143  13:25:18   -4.926456     3.9e+02
iter: 144  13:25:21   -5.074731     8.7e+00
iter: 145  13:25:24   -5.078390     3.2e+00
iter: 146  13:25:26   -5.075208     1.5e+01
iter: 147  13:25:29   -5.059470     6.4e+01
iter: 148  13:25:32   -5.078707     9.5e+00
iter: 149  13:25:35   -5.082296     2.1e+00
iter: 150  13:25:37   -5.082116     5.9e+00
iter: 151  13:25:40   -5.068400     4.9e+01
iter: 152  13:25:43   -5.071862     4.2e+01
iter: 153  13:25:46   -5.087153     1.9e+00
iter: 154  13:25:48   -5.087896     1.2e+00
iter: 155  13:25:51   -5.086642     6.5e+00
iter: 156  13:25:54   -5.080439     2.3e+01
iter: 157  13:25:57   -5.087766     4.8e+00
iter: 158  13:25:59   -5.090429     5.8e-01
iter: 159  13:26:02   -5.085199     1.9e+01
iter: 160  13:26:05   -5.091729     8.0e-01
iter: 161  13:26:08   -5.091965     3.5e-01
iter: 162  13:26:10   -5.092068     6.1e-01
iter: 163  13:26:13   -5.081492     3.2e+01
iter: 164  13:26:16   -5.091823     2.3e+00
iter: 165  13:26:19   -5.092707     5.9e-02
iter: 166  13:26:21   -5.092351     1.3e+00
iter: 167  13:26:24   -5.092112     2.3e+00
iter: 168  13:26:27   -5.087721     1.6e+01
iter: 169  13:26:30   -5.093563     2.2e-01
iter: 170  13:26:32   -5.093906     2.0e-01
iter: 171  13:26:35   -5.092497     6.3e+00
iter: 172  13:26:38   -5.093642     4.0e+00
iter: 173  13:26:41   -5.094814     1.0e+00
iter: 174  13:26:43   -5.095463     3.9e-01
iter: 175  13:26:46   -5.095728     7.1e-01
iter: 176  13:26:49   -5.096282     9.2e-01
iter: 177  13:26:52   -5.096807     2.1e-01
iter: 178  13:26:54   -5.097074     2.7e-01
iter: 179  13:26:57   -5.096780     1.6e+00
iter: 180  13:27:00   -5.097479     7.4e-02
iter: 181  13:27:03   -5.097481     1.6e-01
iter: 182  13:27:05   -5.097215     1.1e+00
iter: 183  13:27:08   -5.097576     1.3e-01
iter: 184  13:27:11   -5.097670     6.6e-02
iter: 185  13:27:14   -5.097768     9.3e-02
iter: 186  13:27:16   -5.096112     5.6e+00
iter: 187  13:27:19   -5.098133     4.7e-02
iter: 188  13:27:22   -5.098141     8.4e-03
iter: 189  13:27:25   -5.098113     6.2e-02
iter: 190  13:27:27   -5.098075     1.2e-01
iter: 191  13:27:30   -5.097933     3.1e-01
iter: 192  13:27:33   -5.097797     6.3e-01
iter: 193  13:27:36   -5.098010     1.2e-01
iter: 194  13:27:38   -5.098084     1.4e-01
iter: 195  13:27:41   -5.098132     2.1e-01
iter: 196  13:27:44   -5.097873     1.8e+00
iter: 197  13:27:47   -5.098525     2.6e-02
iter: 198  13:27:49   -5.098534     8.7e-03
iter: 199  13:27:52   -5.098546     6.0e-02
iter: 200  13:27:55   -5.098319     9.0e-01
iter: 201  13:27:58   -5.098610     1.2e-01
iter: 202  13:28:00   -5.098683     4.3e-02
iter: 203  13:28:04   -5.098715     6.3e-02
iter: 204  13:28:07   -5.098463     1.2e+00
iter: 205  13:28:09   -5.098901     4.0e-02
iter: 206  13:28:12   -5.098933     1.0e-02
iter: 207  13:28:15   -5.098978     5.6e-02
iter: 208  13:28:18   -5.098959     3.7e-01
iter: 209  13:28:21   -5.099153     5.4e-02
iter: 210  13:28:23   -5.099201     1.5e-02
iter: 211  13:28:26   -5.099236     1.8e-02
iter: 212  13:28:29   -5.099186     2.3e-01
iter: 213  13:28:32   -5.099237     1.5e-01
iter: 214  13:28:34   -5.099286     4.4e-03
iter: 215  13:28:37   -5.099295     2.6e-03
iter: 216  13:28:40   -5.099344     1.5e-02
iter: 217  13:28:43   -5.099285     3.4e-01
iter: 218  13:28:45   -5.099404     3.7e-02
iter: 219  13:28:48   -5.099433     1.7e-03
iter: 220  13:28:51   -5.099452     2.0e-02
iter: 221  13:28:54   -5.099464     4.1e-02
iter: 222  13:28:56   -5.099462     1.3e-01
iter: 223  13:28:59   -5.099498     1.3e-03
iter: 224  13:29:02   -5.099498     1.4e-03
iter: 225  13:29:05   -5.099508     1.2e-02
iter: 226  13:29:07   -5.099523     3.8e-02
iter: 227  13:29:10   -5.099569     3.3e-02
iter: 228  13:29:13   -5.099593     2.4e-03
iter: 229  13:29:16   -5.099616     1.6e-02
iter: 230  13:29:18   -5.099645     1.8e-02
iter: 231  13:29:21   -5.099619     2.4e-01
iter: 232  13:29:24   -5.099706     4.8e-03
iter: 233  13:29:27   -5.099711     2.0e-03
iter: 234  13:29:29   -5.099727     1.4e-02
iter: 235  13:29:32   -5.099713     1.6e-01
iter: 236  13:29:35   -5.099769     9.7e-03
iter: 237  13:29:38   -5.099782     2.1e-03
iter: 238  13:29:40   -5.099797     1.2e-02
iter: 239  13:29:44   -5.099819     1.3e-02
iter: 240  13:29:47   -5.099828     1.0e-01
iter: 241  13:29:50   -5.099851     7.6e-04
iter: 242  13:29:52   -5.099851     2.1e-04

Unoccupied orbitals converged after 242 iterations

Converged after 64 iterations.

Dipole moment: (0.000000, -0.000000, -0.569782) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.000002)
   1 C  ( 0.000000,  0.000000, -0.000001)
   2 H  ( 0.000000,  0.000000, -0.000000)
   3 H  ( 0.000000,  0.000000,  0.000000)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:        +11.842793
Potential:      -15.147834
External:        +0.000000
XC:             -19.153896
Entropy (-ST):   +0.000000
Local:           +0.356029
SIC:             +3.567210
--------------------------
Free energy:    -18.535699
Extrapolated:   -18.535699

Spin contamination: 0.017036 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.32434    1.00000    -33.32433    1.00000
    1    -22.70530    1.00000    -22.70530    1.00000
    2    -18.92603    1.00000    -18.92603    1.00000
    3    -17.61831    1.00000    -17.61831    1.00000
    4    -16.24557    1.00000    -16.24556    1.00000
    5    -12.64267    1.00000    -12.64266    1.00000
    6     -2.74109    0.00000     -2.74109    0.00000
    7     -0.43076    0.00000     -0.43077    0.00000
    8      0.25759    0.00000      0.25759    0.00000
    9      0.32592    0.00000      0.32592    0.00000
   10      0.40499    0.00000      0.40499    0.00000
   11      0.53379    0.00000      0.53379    0.00000
   12      0.69109    0.00000      0.69109    0.00000
   13      0.71675    0.00000      0.71675    0.00000
   14      0.74257    0.00000      0.74257    0.00000
   15      0.78854    0.00000      0.78854    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
    0    -22.09887    1.00000    0    -22.09883    1.00000
    1    -22.09853    1.00000    1    -22.09857    1.00000
    2    -19.90622    1.00000    2    -19.90623    1.00000
    3    -19.90622    1.00000    3    -19.90621    1.00000
    4    -18.72619    1.00000    4    -18.72618    1.00000
    5    -18.72617    1.00000    5    -18.72618    1.00000
    6     -2.55249    0.00000    6     -2.54737    0.00000
    7     -0.22347    0.00000    7     -0.22516    0.00000
    8      0.32192    0.00000    8      0.32811    0.00000
    9      0.36116    0.00000    9      0.35966    0.00000
   10      0.45363    0.00000   10      0.45229    0.00000
   11      0.50656    0.00000   11      0.50703    0.00000
   12      0.51642    0.00000   12      0.51679    0.00000
   13      0.52592    0.00000   13      0.52671    0.00000
   14      0.66636    0.00000   14      0.66614    0.00000
   15      0.71336    0.00000   15      0.70519    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.659046 -10.017980  -0.358934    1.000  1.000
band:   1    9.658973 -10.017916  -0.358944    1.000  1.000
band:   2    9.591131  -9.722800  -0.131670    1.000  1.000
band:   3    9.591131  -9.722801  -0.131670    1.000  1.000
band:   4   10.747074 -11.148267  -0.401194    1.000  1.000
band:   5   10.747109 -11.148301  -0.401193    1.000  1.000
---------------------------------------------------------
Total       59.994463 -61.778067  -1.783604


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.659032 -10.017967  -0.358935    1.000  1.000
band:   1    9.658974 -10.017916  -0.358942    1.000  1.000
band:   2    9.591130  -9.722800  -0.131670    1.000  1.000
band:   3    9.591128  -9.722799  -0.131671    1.000  1.000
band:   4   10.747102 -11.148296  -0.401194    1.000  1.000
band:   5   10.747075 -11.148268  -0.401193    1.000  1.000
---------------------------------------------------------
Total       59.994441 -61.778047  -1.783606


Fermi level: -6.28622

Gap: 9.902 eV
Transition (v -> c):
  (s=1, k=0, n=5, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=6, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                         10.003     0.027   0.0% |
 Atomic:                              0.000     0.000   0.0% |
  XC Correction:                      0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:       0.031     0.031   0.0% |
 Communicate:                         0.245     0.245   0.0% |
 Hartree integrate/restrict:          0.407     0.407   0.0% |
 Initialize Hamiltonian:              0.000     0.000   0.0% |
 Poisson:                             1.958     0.094   0.0% |
  Communicate from 1D:                0.274     0.274   0.0% |
  Communicate from 2D:                0.356     0.356   0.0% |
  Communicate to 1D:                  0.249     0.249   0.0% |
  Communicate to 2D:                  0.366     0.366   0.0% |
  FFT 1D:                             0.186     0.186   0.0% |
  FFT 2D:                             0.433     0.433   0.0% |
 XC 3D grid:                          7.276     7.276   0.1% |
 vbar:                                0.057     0.057   0.0% |
LCAO initialization:                  5.552     3.805   0.0% |
 LCAO eigensolver:                    0.710     0.000   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.079     0.079   0.0% |
  Orbital Layouts:                    0.199     0.199   0.0% |
  Potential matrix:                   0.431     0.431   0.0% |
  Sum over cells:                     0.001     0.001   0.0% |
 LCAO to grid:                        0.636     0.636   0.0% |
 Set positions (LCAO WFS):            0.400     0.397   0.0% |
  Basic WFS set positions:            0.000     0.000   0.0% |
  Basis functions set positions:      0.000     0.000   0.0% |
  P tci:                              0.000     0.000   0.0% |
  ST tci:                             0.002     0.002   0.0% |
  mktci:                              0.001     0.001   0.0% |
SCF-cycle:                         8085.178     5.362   0.1% |
 Apply hamiltonian:                   0.862     0.862   0.0% |
 Density:                             0.118     0.000   0.0% |
  Atomic density matrices:            0.011     0.011   0.0% |
  Mix:                                0.079     0.079   0.0% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.027     0.027   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:         6531.506   157.487   1.9% ||
  Apply hamiltonian:                125.541   125.541   1.5% ||
  Density:                           27.699     0.002   0.0% |
   Atomic density matrices:           2.564     2.564   0.0% |
   Mix:                              19.517    19.517   0.2% |
   Multipole moments:                 0.816     0.816   0.0% |
   Pseudo density:                    4.799     4.797   0.1% |
    Symmetrize density:               0.002     0.002   0.0% |
  Get Search Direction:            1292.800  1292.800  15.9% |-----|
  Gradient unoccupied orbitals:     179.871    72.216   0.9% |
   Apply hamiltonian:                63.238    63.238   0.8% |
   Orthonormalize:                   44.416     0.057   0.0% |
    calc_s_matrix:                    9.027     9.027   0.1% |
    inverse-cholesky:                 9.993     9.993   0.1% |
    projections:                      0.200     0.200   0.0% |
    rotate_psi_s:                    25.139    25.139   0.3% |
  Hamiltonian:                      384.498     0.336   0.0% |
   Atomic:                            0.031     0.031   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.102     0.102   0.0% |
   Communicate:                       8.373     8.373   0.1% |
   Hartree integrate/restrict:       13.387    13.387   0.2% |
   New Kinetic Energy:               47.623    47.623   0.6% |
   Poisson:                          65.447     2.858   0.0% |
    Communicate from 1D:             10.949    10.949   0.1% |
    Communicate from 2D:             10.603    10.603   0.1% |
    Communicate to 1D:                9.141     9.141   0.1% |
    Communicate to 2D:               12.930    12.930   0.2% |
    FFT 1D:                           6.403     6.403   0.1% |
    FFT 2D:                          12.562    12.562   0.2% |
   XC 3D grid:                      247.672   247.672   3.0% ||
   vbar:                              1.527     1.527   0.0% |
  Inner loop:                      4275.542    38.212   0.5% |
   Energy and gradients:           4237.272     8.255   0.1% |
    SIC e/g grid calculations:     4215.288    51.356   0.6% |
     Get Pseudo Potential:         3687.138  3687.138  45.4% |-----------------|
     PAW:                           476.794   476.794   5.9% |-|
    Unitary gradients:               13.729    13.729   0.2% |
   Unitary matrix:                    0.058     0.058   0.0% |
  Orthonormalize:                    26.600     0.023   0.0% |
   Orthonormalize:                    0.542     0.000   0.0% |
    calc_s_matrix:                    0.153     0.153   0.0% |
    inverse-cholesky:                 0.115     0.115   0.0% |
    projections:                      0.001     0.001   0.0% |
    rotate_psi_s:                     0.272     0.272   0.0% |
   calc_s_matrix:                     5.277     5.277   0.1% |
   inverse-cholesky:                  7.738     7.738   0.1% |
   projections:                       0.092     0.092   0.0% |
   rotate_psi_s:                     12.928    12.928   0.2% |
  SIC e/g grid calculations:         61.349     0.930   0.0% |
   Get Pseudo Potential:             53.392    53.392   0.7% |
   PAW:                               7.028     7.028   0.1% |
  projections:                        0.120     0.120   0.0% |
 Hamiltonian:                         1.745     0.003   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:                        0.031     0.031   0.0% |
  Hartree integrate/restrict:         0.063     0.063   0.0% |
  New Kinetic Energy:                 0.117     0.117   0.0% |
  Poisson:                            0.338     0.015   0.0% |
   Communicate from 1D:               0.055     0.055   0.0% |
   Communicate from 2D:               0.048     0.048   0.0% |
   Communicate to 1D:                 0.051     0.051   0.0% |
   Communicate to 2D:                 0.059     0.059   0.0% |
   FFT 1D:                            0.036     0.036   0.0% |
   FFT 2D:                            0.074     0.074   0.0% |
  XC 3D grid:                         1.184     1.184   0.0% |
  vbar:                               0.010     0.010   0.0% |
 Initial Localization:             1533.715    41.083   0.5% |
  Inner loop:                      1492.632     7.913   0.1% |
   Energy and gradients:           1484.708     2.733   0.0% |
    SIC e/g grid calculations:     1477.185    17.272   0.2% |
     Get Pseudo Potential:         1290.034  1290.034  15.9% |-----|
     PAW:                           169.880   169.880   2.1% ||
    Unitary gradients:                4.790     4.790   0.1% |
   Unitary matrix:                    0.011     0.011   0.0% |
 Inner loop:                          3.635     0.162   0.0% |
  Energy and gradients:               3.473     0.019   0.0% |
   SIC e/g grid calculations:         3.437     0.067   0.0% |
    Get Pseudo Potential:             2.839     2.839   0.0% |
    PAW:                              0.532     0.532   0.0% |
   Unitary gradients:                 0.016     0.016   0.0% |
  Unitary matrix:                     0.000     0.000   0.0% |
 SIC e/g grid calculations:           3.476     0.113   0.0% |
  Get Pseudo Potential:               2.830     2.830   0.0% |
  PAW:                                0.533     0.533   0.0% |
 Subspace diag:                       4.759     0.000   0.0% |
  calc_h_matrix:                      4.179     0.297   0.0% |
   Apply hamiltonian:                 3.883     3.883   0.0% |
  diagonalize:                        0.136     0.136   0.0% |
  rotate_psi:                         0.444     0.444   0.0% |
 projections:                         0.001     0.001   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                               23.556    23.556   0.3% |
------------------------------------------------------------
Total:                                       8124.289 100.0%

Memory usage: 3.59 GiB
Date: Mon Aug 21 13:30:05 2023
