
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-54
Date:   Sun Oct 22 16:44:37 2023
Arch:   x86_64
Pid:    2233590
CWD:    /users/home/aes38/Rydberg/new/sizetests/gridsp/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.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: False,
                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: 0.1
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  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 

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: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 200*220*224 grid
  Fine grid: 400*440*448 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 400*440*448 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: 268.06 MiB
  Calculator: 110.92 MiB
    Density: 40.16 MiB
      Arrays: 39.88 MiB
      Localized functions: 0.27 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 29.66 MiB
      Arrays: 29.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.11 MiB
      Arrays psit_nG: 35.53 MiB
      Eigensolver: 5.55 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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: all

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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}

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: ks
       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: 488.62 MiB
  Calculator: 110.92 MiB
    Density: 40.16 MiB
      Arrays: 39.88 MiB
      Localized functions: 0.27 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 29.66 MiB
      Arrays: 29.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.11 MiB
      Arrays psit_nG: 35.53 MiB
      Eigensolver: 5.55 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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   200     0.1000
  2. axis:    no     0.000000   21.847084    0.000000   220     0.0993
  3. axis:    no     0.000000    0.000000   22.456465   224     0.1003

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.0999

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 16:45:12   -24.332974  +0.27  -4.95c   -0.0000           5
iter:   2 16:45:26   -24.758181  +0.82  -5.47c   -0.0000           6
iter:   3 16:45:38   -24.538817  +1.35  -4.88c   -0.0000           5
iter:   4 16:45:49   -24.862059  -0.79  -5.15c   -0.0000           5
iter:   5 16:45:58   -24.869032  -1.44  -4.76c   +0.0000           4
iter:   6 16:46:09   -24.885061  -0.13  -5.31c   +0.0000           5
iter:   7 16:46:18   -24.798016  +1.70  -4.29c   -0.0000           4
iter:   8 16:46:27   -24.897139  +0.40  -4.17c   -0.0000           4
iter:   9 16:46:36   -24.906443  +0.26  -4.38c   -0.0000           4
iter:  10 16:46:45   -24.884719  +1.17  -4.71c   -0.0000           4
iter:  11 16:46:52   -24.911270  +0.14  -4.40c   -0.0000           3
iter:  12 16:47:00   -24.913872  -0.59  -4.85c   -0.0000           3
iter:  13 16:47:08   -24.914502c -0.97  -4.58c   -0.0000           3
iter:  14 16:47:17   -24.909279c +0.48  -5.03c   -0.0000           4
iter:  15 16:47:25   -24.912201c +0.20  -4.63c   -0.0000           3
iter:  16 16:47:30   -24.915081c -0.83  -5.01c   -0.0000           2
iter:  17 16:47:38   -24.915244c -0.93  -4.78c   -0.0000           3
iter:  18 16:47:46   -24.914631c -0.25  -4.20c   -0.0000           3
iter:  19 16:47:53   -24.914448c -0.09  -4.04c   -0.0000           3
iter:  20 16:48:02   -24.885447  +1.19  -4.74c   -0.0000           4
iter:  21 16:48:09   -24.916333  -1.52  -4.15c   -0.0000           3
iter:  22 16:48:16   -24.916454  -2.58  -4.98c   -0.0000           3
iter:  23 16:48:24   -24.915999c -0.51  -4.54c   -0.0000           3
iter:  24 16:48:31   -24.914670c +0.00  -4.54c   -0.0000           3
iter:  25 16:48:35   -24.916574c -1.68  -3.90    -0.0000           1
iter:  26 16:48:39   -24.916619c -2.81  -4.33c   -0.0000           1
iter:  27 16:48:47   -24.916574c -1.41  -4.72c   -0.0000           3
iter:  28 16:48:54   -24.916592c -1.44  -4.85c   -0.0000           3
iter:  29 16:49:03   -24.914600c +0.04  -4.53c   -0.0000           3
iter:  30 16:49:08   -24.916677c -2.36  -4.70c   -0.0000           2
iter:  31 16:49:13   -24.916688c -3.49  -4.55c   -0.0000           1
iter:  32 16:49:16   -24.916682c -2.02  -3.89    -0.0000           1
iter:  33 16:49:20   -24.916610c -1.30  -3.91    -0.0000           1
iter:  34 16:49:23   -24.916702c -2.34  -3.92    -0.0000           1
iter:  35 16:49:27   -24.916714c -2.90  -3.96    -0.0000           1
iter:  36 16:49:34   -24.916657c -1.47  -4.83c   -0.0000           3
iter:  37 16:49:40   -24.916719c -2.79  -4.35c   -0.0000           1
iter:  38 16:49:43   -24.916722c -3.20  -4.65c   -0.0000           1
iter:  39 16:49:47   -24.916717c -2.41  -4.41c   -0.0000           1
iter:  40 16:49:50   -24.916714c -2.21  -4.57c   -0.0000           1
iter:  41 16:49:54   -24.916724c -3.05  -4.98c   -0.0000           1
iter:  42 16:49:57   -24.916725c -3.51  -4.70c   -0.0000           1
iter:  43 16:50:01   -24.916725c -3.24  -4.72c   -0.0000           1
iter:  44 16:50:08   -24.916704c -1.93  -4.96c   -0.0000           3
iter:  45 16:50:12   -24.916726c -3.49  -4.75c   -0.0000           1
iter:  46 16:50:15   -24.916727c -5.09  -5.34c   -0.0000           1
iter:  47 16:50:19   -24.916727c -4.24  -5.47c   -0.0000           1
iter:  48 16:50:23   -24.916727c -4.53  -5.00c   -0.0000           1
iter:  49 16:50:27   -24.916726c -3.09  -4.95c   -0.0000           1
iter:  50 16:50:31   -24.916727c -4.58  -5.55c   -0.0000           1
iter:  51 16:50:36   -24.916727c -5.65  -5.60c   -0.0000           1
iter:  52 16:50:39   -24.916727c -5.00  -5.24c   -0.0000           1
iter:  53 16:50:43   -24.916727c -4.69  -5.40c   -0.0000           1
iter:  54 16:50:46   -24.916727c -3.66  -5.22c   -0.0000           1
iter:  55 16:50:50   -24.916727c -5.75  -5.54c   -0.0000           1
iter:  56 16:50:53   -24.916727c -7.13  -6.37c   -0.0000           1
iter:  57 16:50:57   -24.916727c -4.91  -5.42c   -0.0000           1
iter:  58 16:51:00   -24.916727c -4.70  -5.59c   -0.0000           1
iter:  59 16:51:04   -24.916727c -5.75  -5.52c   -0.0000           1
iter:  60 16:51:07   -24.916727c -6.20  -5.83c   -0.0000           1
iter:  61 16:51:11   -24.916727c -5.30  -5.58c   -0.0000           1
iter:  62 16:51:14   -24.916727c -5.33  -6.05c   -0.0000           1
iter:  63 16:51:18   -24.916727c -5.66  -6.26c   -0.0000           1
iter:  64 16:51:21   -24.916727c -5.41  -5.71c   -0.0000           1
iter:  65 16:51:25   -24.916727c -5.34  -6.03c   -0.0000           1
iter:  66 16:51:28   -24.916727c -5.67  -6.25c   -0.0000           1
iter:  67 16:51:32   -24.916727c -5.41  -5.70c   -0.0000           1
iter:  68 16:51:35   -24.916727c -5.55  -6.09c   -0.0000           1
iter:  69 16:51:39   -24.916727c -6.16  -6.68c   -0.0000           1
iter:  70 16:51:43   -24.916727c -6.33  -5.95c   -0.0000           1
iter:  71 16:51:46   -24.916727c -6.34  -6.11c   -0.0000           1
iter:  72 16:51:50   -24.916727c -5.14  -5.77c   -0.0000           1
iter:  73 16:51:53   -24.916727c -7.12  -6.56c   -0.0000           1
iter:  74 16:51:57   -24.916727c -6.96  -6.64c   -0.0000           1
iter:  75 16:52:00   -24.916727c -6.51  -6.29c   -0.0000           1
iter:  76 16:52:04   -24.916727c -5.40  -6.13c   -0.0000           1
iter:  77 16:52:07   -24.916727c -7.12  -6.83c   -0.0000           1
iter:  78 16:52:12   -24.916727c -8.48c -7.10c   -0.0000           1

Occupied states converged after 161 e/g evaluations
Unoccupied states are not converged.

Converged after 78 iterations.

Dipole moment: (-0.000000, 0.000000, -0.000001) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.151817)
   1 C  ( 0.000000,  0.000000, -0.151817)
   2 H  ( 0.000000,  0.000000,  0.005964)
   3 H  ( 0.000000,  0.000000,  0.005964)
   4 H  ( 0.000000,  0.000000,  0.005964)
   5 H  ( 0.000000,  0.000000,  0.005964)

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

Kinetic:        +33.667436
Potential:      -34.783326
External:        +0.000000
XC:             -23.853109
Entropy (-ST):   +0.000000
Local:           +0.052272
SIC:             +0.000000
--------------------------
Free energy:    -24.916727
Extrapolated:   -24.916727

Spin contamination: 0.952501 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.57033    1.00000    -23.40290    1.00000
    1    -17.33268    1.00000    -17.63787    1.00000
    2    -14.79879    1.00000    -14.92891    1.00000
    3    -13.75376    1.00000    -13.90173    1.00000
    4    -11.57271    1.00000    -11.59411    1.00000
    5     -9.65796    0.00000    -11.56042    1.00000
    6     -3.58880    0.00000     -4.78780    0.00000
    7     -1.95809    1.00000     -1.06342    0.00000
    8     -1.26692    0.00000     -0.35049    0.00000
    9     -1.02880    0.00000     -0.24597    0.00000
   10     -0.54813    0.00000      0.13857    0.00000
   11     -0.02360    0.00000      0.42733    0.00000
   12      0.13801    0.00000      0.61927    0.00000
   13      0.19599    0.00000      0.65817    0.00000
   14      0.34962    0.00000      0.67164    0.00000
   15      0.38201    0.00000      0.73234    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.101     0.101   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.594     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:                                0.040     0.040   0.0% |
 Hartree integrate/restrict:                 0.064     0.064   0.0% |
 Poisson:                                    0.329     0.019   0.0% |
  Communicate from 1D:                       0.069     0.069   0.0% |
  Communicate from 2D:                       0.046     0.046   0.0% |
  Communicate to 1D:                         0.064     0.064   0.0% |
  Communicate to 2D:                         0.068     0.068   0.0% |
  FFT 1D:                                    0.024     0.024   0.0% |
  FFT 2D:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 1.149     1.149   0.2% |
 vbar:                                       0.007     0.007   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 446.687     0.803   0.2% |
 Apply hamiltonian:                          0.213     0.213   0.0% |
 Density:                                    0.114     0.000   0.0% |
  Atomic density matrices:                   0.003     0.003   0.0% |
  Mix:                                       0.076     0.076   0.0% |
  Multipole moments:                         0.023     0.023   0.0% |
  Pseudo density:                            0.012     0.012   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 443.983    20.503   4.4% |-|
  Get Search Direction:                     89.552    89.552  19.3% |-------|
  Inner loop:                              328.505    22.431   4.8% |-|
   Energy and gradients:                    33.212     2.567   0.6% |
    Unitary gradients:                       4.200     4.200   0.9% |
    e/g grid calculations:                  26.445     2.351   0.5% |
     Apply hamiltonian:                     24.093    24.093   5.2% |-|
   Unitary matrix:                           0.094     0.094   0.0% |
   Update Kohn-Sham energy:                272.769     0.008   0.0% |
    Density:                                15.615     0.004   0.0% |
     Atomic density matrices:                1.220     1.220   0.3% |
     Mix:                                   11.887    11.887   2.6% ||
     Multipole moments:                      0.223     0.223   0.0% |
     Pseudo density:                         2.280     2.276   0.5% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           257.146     0.692   0.1% |
     Atomic:                                 0.038     0.038   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.061     0.061   0.0% |
     Communicate:                            6.784     6.784   1.5% ||
     Hartree integrate/restrict:             9.697     9.697   2.1% ||
     New Kinetic Energy:                     9.023     9.023   1.9% ||
     Poisson:                               49.539     2.428   0.5% |
      Communicate from 1D:                  11.113    11.113   2.4% ||
      Communicate from 2D:                   8.520     8.520   1.8% ||
      Communicate to 1D:                     7.285     7.285   1.6% ||
      Communicate to 2D:                    10.616    10.616   2.3% ||
      FFT 1D:                                3.561     3.561   0.8% |
      FFT 2D:                                6.017     6.017   1.3% ||
     XC 3D grid:                           180.057   180.057  38.8% |---------------|
     vbar:                                   1.255     1.255   0.3% |
  Orthonormalize:                            5.423     0.031   0.0% |
   calc_s_matrix:                            0.784     0.784   0.2% |
   inverse-cholesky:                         0.490     0.490   0.1% |
   projections:                              0.020     0.020   0.0% |
   rotate_psi_s:                             4.097     4.097   0.9% |
 Hamiltonian:                                1.504     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:                               0.042     0.042   0.0% |
  Hartree integrate/restrict:                0.059     0.059   0.0% |
  New Kinetic Energy:                        0.050     0.050   0.0% |
  Poisson:                                   0.279     0.015   0.0% |
   Communicate from 1D:                      0.061     0.061   0.0% |
   Communicate from 2D:                      0.041     0.041   0.0% |
   Communicate to 1D:                        0.043     0.043   0.0% |
   Communicate to 2D:                        0.057     0.057   0.0% |
   FFT 1D:                                   0.024     0.024   0.0% |
   FFT 2D:                                   0.038     0.038   0.0% |
  XC 3D grid:                                1.062     1.062   0.2% |
  vbar:                                      0.007     0.007   0.0% |
 Orthonormalize:                             0.069     0.000   0.0% |
  Orthonormalize:                            0.069     0.000   0.0% |
   calc_s_matrix:                            0.009     0.009   0.0% |
   inverse-cholesky:                         0.009     0.009   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.050     0.050   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      15.898    15.898   3.4% ||
-------------------------------------------------------------------
Total:                                               464.280 100.0%

Memory usage: 1.25 GiB
Date: Sun Oct 22 16:52:21 2023
