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

User:   aes38@compute-75
Date:   Mon Aug 21 11:14:41 2023
Arch:   x86_64
Pid:    647109
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/sic
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: {checkgraderror: False,
                constraints: None,
                excited_state: False,
                functional: PZ-SIC,
                linesearch_algo: {'name': 'swc-awc', 'max_iter': 3, 'searchdirtype': 'quasi-newton', 'eps_dx': 1e-10, 'eps_df': 1e-10, 'c1': 0.0001, 'c2': 0.9},
                localizationseed: None,
                localizationtype: PM_PZ,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: True,
                need_localization: True,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-bfgs-p', 'memory': 3, 'beta_0': 1.0},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: lcao}
  nbands: nao
  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: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm with preconditioning
       Line search: Inexact line search based on cubic interpolation,
                    strong and approximate Wolfe conditions
       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: 462.00 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 162.66 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: 6.53 MiB
      C [qnM]: 0.06 MiB
      S, T [2 x qmm]: 0.12 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 6.36 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: 62
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 11:17:44   -14.200575         -15.55c   -0.0000
iter:   2 11:19:25   -14.233959         -15.56c   -0.0000
iter:   3 11:21:57   -14.239211         -15.73c   -0.0000
iter:   4 11:24:28   -14.240116         -15.74c   -0.0000
iter:   5 11:27:50   -14.337312         -15.67c   -0.0000
iter:   6 11:29:31   -14.735038         -15.40c   -0.0000
iter:   7 11:31:12   -14.931152         -15.38c   -0.0000
iter:   8 11:32:46   -15.397745         -15.38c   -0.0000
iter:   9 11:34:57   -15.644447         -15.73c   -0.0000
iter:  10 11:37:10   -15.980409         -15.66c   -0.0000
iter:  11 11:39:20   -16.150200         -15.59c   -0.0000
iter:  12 11:41:28   -16.278791         -15.76c   -0.0000
iter:  13 11:43:40   -16.357899         -15.63c   -0.0000
iter:  14 11:45:51   -16.459575         -15.60c   -0.0000
iter:  15 11:48:02   -16.513428         -15.68c   -0.0000
iter:  16 11:50:12   -16.560712         -15.58c   -0.0000
iter:  17 11:52:25   -16.601698         -15.65c   -0.0000
iter:  18 11:54:39   -16.627500         -15.53c   -0.0000
iter:  19 11:56:49   -16.644353         -15.69c   -0.0000
iter:  20 11:59:03   -16.662158         -15.70c   -0.0000
iter:  21 12:00:33   -16.670911         -15.57c   -0.0000
iter:  22 12:02:47   -16.673126         -15.84c   -0.0000
iter:  23 12:04:16   -16.673827c        -15.73c   -0.0000
iter:  24 12:05:44   -16.681353         -15.64c   -0.0000
iter:  25 12:08:41   -16.689775         -15.54c   -0.0000
iter:  26 12:10:57   -16.694344         -15.53c   -0.0000
iter:  27 12:13:11   -16.706476         -15.71c   -0.0000
iter:  28 12:14:40   -16.720628         -15.61c   -0.0000
iter:  29 12:16:54   -16.746290         -15.79c   -0.0000
iter:  30 12:19:07   -16.779360         -15.79c   -0.0000
iter:  31 12:21:20   -16.790351         -15.69c   -0.0000
iter:  32 12:23:34   -16.794438         -15.68c   -0.0000
iter:  33 12:25:02   -16.794951c        -15.58c   -0.0000
iter:  34 12:27:15   -16.796749c        -15.73c   -0.0000
iter:  35 12:29:28   -16.797416c        -15.85c   -0.0000
iter:  36 12:31:41   -16.797596c        -15.83c   -0.0000
iter:  37 12:33:54   -16.797667c        -15.67c   -0.0000
iter:  38 12:36:09   -16.797685c        -15.75c   -0.0000
iter:  39 12:38:22   -16.797692c        -15.77c   -0.0000
iter:  40 12:40:36   -17.698440  +1.03  -1.11    -0.0000
iter:  41 12:42:51   -17.816184  +0.24  -1.79    -0.0000
iter:  42 12:44:19   -17.840837  -0.23  -2.40    -0.0000
iter:  43 12:45:49   -17.852015  -0.58  -2.76    -0.0000
iter:  44 12:47:18   -17.859146  -0.91  -3.05    +0.0000
iter:  45 12:48:47   -17.863288  -1.31  -3.13    +0.0000
iter:  46 12:50:16   -17.865049c -1.30  -3.02    +0.0000
iter:  47 12:51:47   -17.865182c -1.12  -2.87    +0.0000
iter:  48 12:53:13   -17.865766c -2.04  -2.99    +0.0000
iter:  49 12:54:12   -17.865851c -2.82  -3.33    +0.0000
iter:  50 12:54:59   -17.865879c -3.41  -3.91    +0.0000
iter:  51 12:55:46   -17.865910c -3.51  -4.02c   +0.0000
iter:  52 12:56:32   -17.865928c -3.46  -4.19c   +0.0000
iter:  53 12:57:19   -17.865942c -2.93  -3.86    -0.0000
iter:  54 12:58:06   -17.865960c -3.56  -3.88    -0.0000
iter:  55 12:58:54   -17.865969c -3.84  -4.44c   -0.0000
iter:  56 12:59:41   -17.865974c -4.19  -4.46c   -0.0000
iter:  57 13:00:28   -17.865978c -4.29  -4.78c   -0.0000
iter:  58 13:01:15   -17.865981c -4.50  -4.68c   -0.0000
iter:  59 13:02:02   -17.865981c -3.91  -4.32c   +0.0000
iter:  60 13:02:49   -17.865983c -4.53  -4.33c   +0.0000
iter:  61 13:03:36   -17.865983c -5.00  -4.99c   +0.0000
iter:  62 13:04:24   -17.865984c -5.14  -5.13c   +0.0000
iter:  63 13:05:11   -17.865985c -5.05  -5.09c   +0.0000
iter:  64 13:05:58   -17.865985c -5.15  -5.20c   +0.0000
iter:  65 13:06:45   -17.865985c -4.66  -4.79c   +0.0000
iter:  66 13:07:32   -17.865985c -5.04  -4.65c   +0.0000
iter:  67 13:08:19   -17.865985c -5.67  -4.99c   +0.0000
iter:  68 13:09:06   -17.865985c -6.51  -5.42c   +0.0000
iter:  69 13:09:53   -17.865985c -7.00  -6.04c   +0.0000
iter:  70 13:10:40   -17.865985c -7.10  -5.92c   +0.0000
iter:  71 13:11:27   -17.865985c -7.03  -5.85c   +0.0000
iter:  72 13:12:15   -17.865985c -6.64  -5.67c   -0.0000
iter:  73 13:13:02   -17.865985c -7.39  -5.74c   -0.0000
iter:  74 13:13:48   -17.865985c -7.74c -6.33c   -0.0000

Occupied states converged after 181 e/g evaluations

Converged after 74 iterations.

Dipole moment: (0.000001, -0.000001, -0.577462) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.000001)
   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:        +11.973549
Potential:      -14.635485
External:        +0.000000
XC:             -18.975553
Entropy (-ST):   +0.000000
Local:           +0.081574
SIC:             +3.689930
--------------------------
Free energy:    -17.865985
Extrapolated:   -17.865985

Spin contamination: 0.013139 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.47130    1.00000    -33.47129    1.00000
    1    -22.73440    1.00000    -22.73440    1.00000
    2    -18.95888    1.00000    -18.95888    1.00000
    3    -17.69375    1.00000    -17.69374    1.00000
    4    -16.25230    1.00000    -16.25230    1.00000
    5    -12.65948    1.00000    -12.65947    1.00000
    6     -2.75951    0.00000     -2.75950    0.00000
    7     -0.36269    0.00000     -0.36269    0.00000
    8      0.51594    0.00000      0.51594    0.00000
    9      0.91765    0.00000      0.91765    0.00000
   10      1.50857    0.00000      1.50858    0.00000
   11      2.61223    0.00000      2.61223    0.00000
   12      2.82148    0.00000      2.82148    0.00000
   13      3.25179    0.00000      3.25179    0.00000
   14      3.96987    0.00000      3.96987    0.00000
   15      4.30704    0.00000      4.30704    0.00000
   16      4.87791    0.00000      4.87791    0.00000
   17      5.76331    0.00000      5.76331    0.00000
   18      5.77643    0.00000      5.77643    0.00000
   19      6.49063    0.00000      6.49063    0.00000
   20      8.38918    0.00000      8.38918    0.00000
   21      8.92174    0.00000      8.92174    0.00000
   22      9.39704    0.00000      9.39704    0.00000
   23     10.36954    0.00000     10.36954    0.00000
   24     11.58894    0.00000     11.58894    0.00000
   25     11.74700    0.00000     11.74701    0.00000
   26     12.35904    0.00000     12.35904    0.00000
   27     12.41887    0.00000     12.41888    0.00000
   28     12.65114    0.00000     12.65114    0.00000
   29     13.38928    0.00000     13.38928    0.00000
   30     14.45963    0.00000     14.45964    0.00000
   31     17.00935    0.00000     17.00935    0.00000
   32     17.75548    0.00000     17.75548    0.00000
   33     21.09043    0.00000     21.09043    0.00000
   34     22.37951    0.00000     22.37951    0.00000
   35     26.11301    0.00000     26.11301    0.00000
   36     26.13092    0.00000     26.13092    0.00000
   37     26.50721    0.00000     26.50721    0.00000
   38     27.80478    0.00000     27.80477    0.00000
   39     30.60951    0.00000     30.60951    0.00000
   40     32.91373    0.00000     32.91372    0.00000
   41     32.91699    0.00000     32.91700    0.00000
   42     34.05141    0.00000     34.05141    0.00000
   43     35.23779    0.00000     35.23779    0.00000
   44     39.81492    0.00000     39.81492    0.00000
   45     40.62484    0.00000     40.62484    0.00000
   46     42.55240    0.00000     42.55240    0.00000
   47     43.29298    0.00000     43.29298    0.00000
   48     43.95343    0.00000     43.95343    0.00000
   49     45.88759    0.00000     45.88759    0.00000
   50     49.10835    0.00000     49.10835    0.00000
   51     51.03528    0.00000     51.03528    0.00000
   52     54.17480    0.00000     54.17480    0.00000
   53     56.90261    0.00000     56.90261    0.00000
   54     59.34107    0.00000     59.34107    0.00000
   55     67.24622    0.00000     67.24622    0.00000
   56     70.92593    0.00000     70.92592    0.00000
   57     87.29864    0.00000     87.29864    0.00000
   58     87.46793    0.00000     87.46792    0.00000
   59     88.30840    0.00000     88.30840    0.00000
   60     91.74095    0.00000     91.74095    0.00000
   61     94.98728    0.00000     94.98727    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
    5    -22.10858    1.00000    1    -22.10847    1.00000
    4    -22.10751    1.00000    3    -22.10759    1.00000
    0    -19.92697    1.00000    4    -19.92699    1.00000
    1    -19.92697    1.00000    5    -19.92699    1.00000
    3    -18.85007    1.00000    2    -18.85004    1.00000
    2    -18.85001    1.00000    0    -18.85001    1.00000
    6     -2.72246    0.00000    6     -2.72245    0.00000
    7     -0.28368    0.00000    7     -0.28368    0.00000
    8      0.58310    0.00000    8      0.58310    0.00000
    9      0.98558    0.00000    9      0.98558    0.00000
   10      1.51418    0.00000   10      1.51418    0.00000
   11      2.68881    0.00000   11      2.68882    0.00000
   12      2.80979    0.00000   12      2.80979    0.00000
   13      3.17696    0.00000   13      3.17696    0.00000
   14      3.98744    0.00000   14      3.98744    0.00000
   15      4.37256    0.00000   15      4.37256    0.00000
   16      4.87903    0.00000   16      4.87903    0.00000
   17      5.76788    0.00000   17      5.76788    0.00000
   18      5.79415    0.00000   18      5.79415    0.00000
   19      6.49158    0.00000   19      6.49158    0.00000
   20      8.38399    0.00000   20      8.38400    0.00000
   21      8.98705    0.00000   21      8.98705    0.00000
   22      9.40711    0.00000   22      9.40711    0.00000
   23     10.41168    0.00000   23     10.41169    0.00000
   24     11.69303    0.00000   24     11.69303    0.00000
   25     11.79329    0.00000   25     11.79329    0.00000
   26     12.23732    0.00000   26     12.23732    0.00000
   27     12.36059    0.00000   27     12.36059    0.00000
   28     12.65317    0.00000   28     12.65317    0.00000
   29     13.28167    0.00000   29     13.28167    0.00000
   30     14.43170    0.00000   30     14.43170    0.00000
   32     17.00283    0.00000   32     17.00284    0.00000
   31     17.69918    0.00000   31     17.69918    0.00000
   33     21.07763    0.00000   33     21.07762    0.00000
   34     22.37440    0.00000   34     22.37440    0.00000
   35     26.11692    0.00000   35     26.11692    0.00000
   36     26.12747    0.00000   36     26.12747    0.00000
   37     26.49800    0.00000   37     26.49799    0.00000
   38     27.78922    0.00000   38     27.78922    0.00000
   39     30.61733    0.00000   39     30.61733    0.00000
   40     32.89028    0.00000   40     32.89028    0.00000
   41     32.91318    0.00000   41     32.91318    0.00000
   42     34.03225    0.00000   42     34.03225    0.00000
   43     35.20093    0.00000   43     35.20093    0.00000
   44     39.82625    0.00000   44     39.82625    0.00000
   45     40.61790    0.00000   45     40.61790    0.00000
   46     42.54722    0.00000   46     42.54722    0.00000
   47     43.26403    0.00000   47     43.26403    0.00000
   48     43.95366    0.00000   48     43.95366    0.00000
   49     45.86417    0.00000   49     45.86417    0.00000
   50     49.10700    0.00000   50     49.10701    0.00000
   51     51.03433    0.00000   51     51.03433    0.00000
   52     54.16842    0.00000   52     54.16842    0.00000
   53     56.89934    0.00000   53     56.89933    0.00000
   54     59.32818    0.00000   54     59.32818    0.00000
   55     67.24500    0.00000   55     67.24499    0.00000
   56     70.91693    0.00000   56     70.91693    0.00000
   57     87.29331    0.00000   57     87.29330    0.00000
   58     87.46895    0.00000   58     87.46895    0.00000
   59     88.30188    0.00000   59     88.30188    0.00000
   60     91.73114    0.00000   60     91.73114    0.00000
   61     94.97293    0.00000   61     94.97293    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.577053  -9.714516  -0.137462    1.000  1.000
band:   1    9.577050  -9.714512  -0.137462    1.000  1.000
band:   2   10.794877 -11.207060  -0.412183    1.000  1.000
band:   3   10.794975 -11.207157  -0.412182    1.000  1.000
band:   4    9.622675  -9.995527  -0.372851    1.000  1.000
band:   5    9.622914  -9.995736  -0.372823    1.000  1.000
---------------------------------------------------------
Total       59.989544 -61.834507  -1.844963


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.794839 -11.207024  -0.412185    1.000  1.000
band:   1    9.622904  -9.995729  -0.372825    1.000  1.000
band:   2   10.794932 -11.207115  -0.412183    1.000  1.000
band:   3    9.622714  -9.995563  -0.372849    1.000  1.000
band:   4    9.577062  -9.714524  -0.137462    1.000  1.000
band:   5    9.577064  -9.714526  -0.137462    1.000  1.000
---------------------------------------------------------
Total       59.989515 -61.834482  -1.844967


Fermi level: -6.27308

Gap: 9.900 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.
-----------------------------------------------------------------
Basic WFS set positions:                   0.001     0.001   0.0% |
Basis functions set positions:             0.133     0.133   0.0% |
LCAO WFS Initialize:                      10.337     0.711   0.0% |
 Hamiltonian:                              9.626     0.023   0.0% |
  Atomic:                                  0.000     0.000   0.0% |
   XC Correction:                          0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
  Communicate:                             0.264     0.264   0.0% |
  Hartree integrate/restrict:              0.380     0.380   0.0% |
  Initialize Hamiltonian:                  0.000     0.000   0.0% |
  Poisson:                                 1.794     0.091   0.0% |
   Communicate from 1D:                    0.302     0.302   0.0% |
   Communicate from 2D:                    0.301     0.301   0.0% |
   Communicate to 1D:                      0.253     0.253   0.0% |
   Communicate to 2D:                      0.306     0.306   0.0% |
   FFT 1D:                                 0.167     0.167   0.0% |
   FFT 2D:                                 0.374     0.374   0.0% |
  XC 3D grid:                              7.100     7.100   0.1% |
  vbar:                                    0.063     0.063   0.0% |
P tci:                                     0.000     0.000   0.0% |
SCF-cycle:                              7135.379     9.655   0.1% |
 Density:                                  0.515     0.000   0.0% |
  Atomic density matrices:                 0.062     0.062   0.0% |
  Mix:                                     0.291     0.291   0.0% |
  Multipole moments:                       0.012     0.012   0.0% |
  Normalize:                               0.007     0.007   0.0% |
  Pseudo density:                          0.143     0.002   0.0% |
   Calculate density matrix:               0.000     0.000   0.0% |
   Construct density:                      0.140     0.140   0.0% |
   Symmetrize density:                     0.000     0.000   0.0% |
 Direct Minimisation step:              7060.713     0.077   0.0% |
  Broadcast gradients:                     0.003     0.003   0.0% |
  Calculate gradients:                  5576.537     0.109   0.0% |
   Construct Gradient Matrix:           5494.631     0.630   0.0% |
    Construct Density, Charge, adn DM:   259.237   259.237   3.6% ||
    Get Pseudo Potential:               4311.258    39.211   0.5% |
     ODD Hartree integrate:               65.656    65.656   0.9% |
     ODD Poisson:                       1255.694   763.292  10.6% |---|
      Communicate from 1D:                82.918    82.918   1.2% |
      Communicate from 2D:                86.573    86.573   1.2% |
      Communicate to 1D:                 124.134   124.134   1.7% ||
      Communicate to 2D:                  82.779    82.779   1.2% |
      FFT 1D:                             37.698    37.698   0.5% |
      FFT 2D:                             78.300    78.300   1.1% |
     ODD XC 3D grid:                    2950.696  2950.696  41.2% |---------------|
    ODD Potential Matrices:              248.480   248.480   3.5% ||
    PAW:                                 544.824     0.107   0.0% |
     Hartree-PAW:                          0.464     0.010   0.0% |
      ghat-PAW:                            0.454     0.454   0.0% |
     Wait for sum:                       544.230   544.230   7.6% |--|
     xc-PAW:                               0.023     0.023   0.0% |
    Potential matrix - PAW:              130.202   130.202   1.8% ||
   DenseAtomicCorrection:                  0.063     0.063   0.0% |
   Distribute overlap matrix:             25.272    25.272   0.4% |
   Potential matrix:                      56.156    56.156   0.8% |
   Residual:                               0.049     0.049   0.0% |
   Sum over cells:                         0.258     0.258   0.0% |
  Density:                               141.092     0.007   0.0% |
   Atomic density matrices:                6.667     6.667   0.1% |
   Mix:                                   82.934    82.934   1.2% |
   Multipole moments:                      4.202     4.202   0.1% |
   Normalize:                              4.061     4.061   0.1% |
   Pseudo density:                        43.222     0.515   0.0% |
    Calculate density matrix:              0.088     0.088   0.0% |
    Construct density:                    42.594    42.594   0.6% |
    Symmetrize density:                    0.025     0.025   0.0% |
  Get Search Direction:                    0.066     0.066   0.0% |
  Hamiltonian:                          1334.029     1.351   0.0% |
   Atomic:                                 0.140     0.139   0.0% |
    XC Correction:                         0.001     0.001   0.0% |
   Calculate atomic Hamiltonians:          0.263     0.263   0.0% |
   Communicate:                           35.388    35.388   0.5% |
   Hartree integrate/restrict:            51.779    51.779   0.7% |
   New Kinetic Energy:                     2.928     2.893   0.0% |
    Pseudo part:                           0.035     0.035   0.0% |
   Poisson:                              245.605    10.921   0.2% |
    Communicate from 1D:                  39.822    39.822   0.6% |
    Communicate from 2D:                  37.917    37.917   0.5% |
    Communicate to 1D:                    36.412    36.412   0.5% |
    Communicate to 2D:                    45.652    45.652   0.6% |
    FFT 1D:                               25.796    25.796   0.4% |
    FFT 2D:                               49.084    49.084   0.7% |
   XC 3D grid:                           991.554   991.554  13.8% |-----|
   vbar:                                   5.021     5.021   0.1% |
  Preconditioning::                        0.031     0.031   0.0% |
  Unitary rotation:                        8.878     0.137   0.0% |
   Broadcast u_nn:                         8.025     8.025   0.1% |
   Calculate projections:                  0.017     0.017   0.0% |
   Pade Approximants:                      0.700     0.700   0.0% |
 Get canonical representation:            17.766     0.005   0.0% |
  Calculate projections:                   0.000     0.000   0.0% |
  Construct Density, Charge, adn DM:       0.762     0.762   0.0% |
  DenseAtomicCorrection:                   0.000     0.000   0.0% |
  Distribute overlap matrix:               0.108     0.108   0.0% |
  Get Pseudo Potential:                   13.730     0.133   0.0% |
   ODD Hartree integrate:                  0.191     0.191   0.0% |
   ODD Poisson:                            4.584     2.316   0.0% |
    Communicate from 1D:                   0.371     0.371   0.0% |
    Communicate from 2D:                   0.388     0.388   0.0% |
    Communicate to 1D:                     0.842     0.842   0.0% |
    Communicate to 2D:                     0.355     0.355   0.0% |
    FFT 1D:                                0.109     0.109   0.0% |
    FFT 2D:                                0.202     0.202   0.0% |
   ODD XC 3D grid:                         8.823     8.823   0.1% |
  ODD Potential Matrices:                  0.925     0.925   0.0% |
  PAW:                                     1.643     0.000   0.0% |
   Hartree-PAW:                            0.001     0.000   0.0% |
    ghat-PAW:                              0.001     0.001   0.0% |
   Wait for sum:                           1.642     1.642   0.0% |
   xc-PAW:                                 0.000     0.000   0.0% |
  Potential matrix:                        0.187     0.187   0.0% |
  Potential matrix - PAW:                  0.405     0.405   0.0% |
  Sum over cells:                          0.001     0.001   0.0% |
 Hamiltonian:                              4.598     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:                             0.103     0.103   0.0% |
  Hartree integrate/restrict:              0.218     0.218   0.0% |
  New Kinetic Energy:                      0.019     0.019   0.0% |
   Pseudo part:                            0.000     0.000   0.0% |
  Poisson:                                 0.793     0.032   0.0% |
   Communicate from 1D:                    0.156     0.156   0.0% |
   Communicate from 2D:                    0.151     0.151   0.0% |
   Communicate to 1D:                      0.123     0.123   0.0% |
   Communicate to 2D:                      0.090     0.090   0.0% |
   FFT 1D:                                 0.077     0.077   0.0% |
   FFT 2D:                                 0.164     0.164   0.0% |
  XC 3D grid:                              3.445     3.445   0.0% |
  vbar:                                    0.015     0.015   0.0% |
 Initial Localization:                    41.262    41.262   0.6% |
 LCAO eigensolver:                         0.870     0.001   0.0% |
  Calculate projections:                   0.000     0.000   0.0% |
  DenseAtomicCorrection:                   0.000     0.000   0.0% |
  Distribute overlap matrix:               0.260     0.260   0.0% |
  Orbital Layouts:                         0.208     0.208   0.0% |
  Potential matrix:                        0.401     0.401   0.0% |
  Sum over cells:                          0.001     0.001   0.0% |
ST tci:                                    0.002     0.002   0.0% |
Set symmetry:                              0.000     0.000   0.0% |
TCI: Evaluate splines:                     4.180     4.180   0.1% |
mktci:                                     0.001     0.001   0.0% |
Other:                                    19.985    19.985   0.3% |
-----------------------------------------------------------------
Total:                                            7170.019 100.0%

Memory usage: 1.39 GiB
Date: Mon Aug 21 13:14:11 2023
