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

User:   aes38@compute-9
Date:   Tue Sep 26 16:50:12 2023
Arch:   x86_64
Pid:    2212995
CWD:    /users/home/aes38/Rydberg/new/ammonia/spinmixing/fromsic
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/sicfromreal/thirdext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

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

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

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

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

Densities:
  Coarse grid: 144*144*136 grid
  Fine grid: 288*288*272 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 288*288*272 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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 189.41 MiB
  Calculator: 54.16 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 27.76 MiB
      Arrays psit_nG: 23.55 MiB
      Eigensolver: 4.21 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 1e-06 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: 262.23 MiB
  Calculator: 54.16 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 27.76 MiB
      Arrays psit_nG: 23.55 MiB
      Eigensolver: 4.21 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
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 *            |                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
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 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   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    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 16:51:00   -11.775784  +0.01  -4.02c   -0.0000          11
iter:   2 16:51:14   -11.848949  -0.86  -4.23c   +0.0000          12
iter:   3 16:51:27   -11.852487  -0.38  -4.13c   +0.0000          11
iter:   4 16:51:40   -11.856224  -0.26  -3.85    +0.0000          11
iter:   5 16:51:52   -11.829306  +1.02  -2.49    +0.0000          10
iter:   6 16:51:59   -11.860524  -0.42  -2.41    +0.0000           5
iter:   7 16:52:11   -11.861576  -0.55  -4.02c   +0.0000          10
iter:   8 16:52:19   -11.860621c -0.08  -4.60c   +0.0000           6
iter:   9 16:52:26   -11.856048  +0.40  -4.22c   +0.0000           5
iter:  10 16:52:30   -11.863013  -1.04  -4.44c   +0.0000           3
iter:  11 16:52:34   -11.863355  -2.52  -4.63c   +0.0000           2
iter:  12 16:52:39   -11.863307c -1.27  -4.43c   +0.0000           3
iter:  13 16:52:50   -11.863330c -1.22  -3.69    +0.0000           9
iter:  14 16:53:01   -11.863232c -1.02  -4.15c   +0.0000          10
iter:  15 16:53:05   -11.863506c -2.81  -4.90c   +0.0000           2
iter:  16 16:53:08   -11.863513c -3.08  -4.36c   +0.0000           1
iter:  17 16:53:11   -11.863510c -2.38  -4.81c   +0.0000           2
iter:  18 16:53:14   -11.863437c -1.49  -3.96    +0.0000           1
iter:  19 16:53:16   -11.863522c -3.33  -4.58c   +0.0000           1
iter:  20 16:53:19   -11.863524c -4.57  -5.04c   +0.0000           1
iter:  21 16:53:22   -11.863524c -3.44  -4.56c   +0.0000           1
iter:  22 16:53:24   -11.863524c -3.52  -4.68c   +0.0000           1
iter:  23 16:53:27   -11.863523c -3.08  -4.70c   +0.0000           1
iter:  24 16:53:29   -11.863525c -4.70  -5.30c   +0.0000           1
iter:  25 16:53:32   -11.863525c -4.78  -5.34c   +0.0000           1
iter:  26 16:53:34   -11.863525c -4.64  -5.11c   +0.0000           1
iter:  27 16:53:37   -11.863525c -4.03  -5.10c   +0.0000           1
iter:  28 16:53:40   -11.863525c -4.72  -5.22c   +0.0000           1
iter:  29 16:53:42   -11.863525c -5.70  -5.74c   +0.0000           1
iter:  30 16:53:45   -11.863525c -5.63  -5.47c   +0.0000           1
iter:  31 16:53:47   -11.863525c -4.73  -5.31c   +0.0000           1
iter:  32 16:53:51   -11.863525c -5.13  -4.50c   -0.0000           2
iter:  33 16:53:54   -11.863525c -5.53  -5.54c   +0.0000           1
iter:  34 16:53:56   -11.863525c -5.56  -5.23c   +0.0000           1
iter:  35 16:53:59   -11.863525c -4.76  -5.62c   -0.0000           1
iter:  36 16:54:01   -11.863525c -5.20  -5.89c   +0.0000           1
iter:  37 16:54:04   -11.863525c -5.50  -5.40c   +0.0000           1
iter:  38 16:54:07   -11.863525c -5.02  -5.53c   +0.0000           1
iter:  39 16:54:09   -11.863525c -4.82  -5.37c   +0.0000           1
iter:  40 16:54:15   -11.863525c -4.18  -4.18c   +0.0000           4
iter:  41 16:54:18   -11.863525c -4.07  -4.96c   -0.0000           1
iter:  42 16:54:20   -11.863525c -4.84  -5.18c   -0.0000           1
iter:  43 16:54:31   -11.863525c -5.46  -3.36    +0.0000           9
iter:  44 16:54:34   -11.863525c -4.49  -5.06c   +0.0000           1
iter:  45 16:54:45   -11.863524c -3.60  -4.20c   +0.0000           9
iter:  46 16:54:50   -11.863525c -4.03  -4.37c   +0.0000           4
iter:  47 16:55:03   -11.863516c -3.19  -3.44    +0.0000          11
iter:  48 16:55:14   -11.863525c -5.29  -3.80    +0.0000           9
iter:  49 16:55:20   -11.863525c -4.01  -4.70c   +0.0000           4
iter:  50 16:55:33   -11.863517c -4.12  -4.02c   +0.0000          11
iter:  51 16:55:45   -11.863525c -5.32  -4.71c   +0.0000          10
iter:  52 16:55:48   -11.863525c -4.77  -4.66c   +0.0000           1
iter:  53 16:55:53   -11.863525c -3.67  -4.41c   +0.0000           4
iter:  54 16:56:05   -11.863522c -3.90  -3.78    +0.0000           9
iter:  55 16:56:15   -11.863525c -5.50  -3.82    +0.0000           9
iter:  56 16:56:21   -11.863525c -4.73  -4.46c   +0.0000           4
iter:  57 16:56:33   -11.863494c -2.57  -3.81    +0.0000          10
iter:  58 16:56:44   -11.863525c -4.78  -2.79    +0.0000           9
iter:  59 16:56:50   -11.863524c -3.47  -4.16c   +0.0000           4
iter:  60 16:57:02   -11.863501c -2.44  -4.11c   +0.0000          10
iter:  61 16:57:13   -11.863525c -5.19  -2.83    +0.0000           9
iter:  62 16:57:18   -11.863525c -4.41  -4.66c   +0.0000           4
iter:  63 16:57:29   -11.863502c -2.70  -2.66    +0.0000           9
iter:  64 16:57:40   -11.863525c -5.99  -2.54    +0.0000           9
iter:  65 16:57:46   -11.863525c -4.57  -4.54c   +0.0000           4
iter:  66 16:57:57   -11.863509c -2.83  -2.49    +0.0000           9
iter:  67 16:58:08   -11.863525c -5.88  -2.92    +0.0000           9
iter:  68 16:58:14   -11.863525c -4.94  -4.77c   +0.0000           4
iter:  69 16:58:28   -11.863498c -3.74  -4.02c   +0.0000          12
iter:  70 16:58:41   -11.863525c -4.70  -4.33c   +0.0000          11
iter:  71 16:58:47   -11.863525c -4.10  -4.62c   +0.0000           4
iter:  72 16:59:00   -11.863376c -1.45  -4.38c   +0.0000          11
iter:  73 16:59:14   -11.863525c -4.65  -4.42c   +0.0000          12
iter:  74 16:59:24   -11.863525c -4.67  -4.27c   +0.0000           8
iter:  75 16:59:27   -11.863525c -4.20  -4.64c   +0.0000           2
iter:  76 16:59:30   -11.863525c -5.21  -4.96c   +0.0000           1
iter:  77 16:59:33   -11.863525c -5.24  -5.02c   +0.0000           1
iter:  78 16:59:36   -11.863525c -4.88  -4.63c   +0.0000           2
iter:  79 16:59:39   -11.863525c -3.77  -5.09c   +0.0000           1
iter:  80 16:59:41   -11.863525c -4.91  -5.45c   +0.0000           1
iter:  81 16:59:44   -11.863525c -6.55c -5.66c   +0.0000           1

Occupied states converged after 415 e/g evaluations
Unoccupied states are not converged.

Converged after 81 iterations.

Dipole moment: (0.000910, -0.000888, 0.272886) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.388767)
   1 H  ( 0.000000,  0.000000,  0.001526)
   2 H  ( 0.000000,  0.000000,  0.001515)
   3 H  ( 0.000000,  0.000000,  0.001524)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +17.813789
Potential:      -17.421265
External:        +0.000000
XC:             -12.505798
Entropy (-ST):   +0.000000
Local:           +0.249749
SIC:             +0.000000
--------------------------
Free energy:    -11.863525
Extrapolated:   -11.863525

Spin contamination: 0.942203 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.07263    1.00000    -27.07970    1.00000
    1    -16.16259    1.00000    -16.45202    1.00000
    2    -16.16188    1.00000    -16.45131    1.00000
    3    -10.31663    0.00000    -13.70606    1.00000
    4     -2.92178    0.00000     -2.35795    0.00000
    5     -1.55274    1.00000     -0.41673    0.00000
    6     -1.53934    0.00000     -0.41380    0.00000
    7     -0.66622    0.00000     -0.04816    0.00000
    8     -0.34923    0.00000      0.44021    0.00000
    9     -0.29773    0.00000      0.50487    0.00000
   10     -0.29385    0.00000      0.51185    0.00000
   11     -0.04259    0.00000      0.73619    0.00000
   12     -0.03672    0.00000      0.85214    0.00000
   13      0.10326    0.00000      0.85905    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.046     0.046   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.808     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.050     0.050   0.0% |
 Hartree integrate/restrict:                 0.031     0.031   0.0% |
 Poisson:                                    0.218     0.008   0.0% |
  Communicate from 1D:                       0.065     0.065   0.0% |
  Communicate from 2D:                       0.056     0.056   0.0% |
  Communicate to 1D:                         0.025     0.025   0.0% |
  Communicate to 2D:                         0.036     0.036   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.018     0.018   0.0% |
 XC 3D grid:                                 0.501     0.501   0.1% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 561.460     0.582   0.1% |
 Apply hamiltonian:                          0.091     0.091   0.0% |
 Density:                                    0.042     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.033     0.033   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.007     0.007   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 559.916    19.227   3.3% ||
  Get Search Direction:                     84.390    84.390  14.6% |-----|
  Inner loop:                              450.689    43.707   7.6% |--|
   Energy and gradients:                    55.669     6.612   1.1% |
    Unitary gradients:                       7.421     7.421   1.3% ||
    e/g grid calculations:                  41.635     6.298   1.1% |
     Apply hamiltonian:                     35.337    35.337   6.1% |-|
   Unitary matrix:                           0.202     0.202   0.0% |
   Update Kohn-Sham energy:                351.112     0.020   0.0% |
    Density:                                19.025     0.011   0.0% |
     Atomic density matrices:                1.681     1.681   0.3% |
     Mix:                                   13.974    13.974   2.4% ||
     Multipole moments:                      0.058     0.058   0.0% |
     Pseudo density:                         3.301     3.290   0.6% |
      Symmetrize density:                    0.011     0.011   0.0% |
    Hamiltonian:                           332.066     1.046   0.2% |
     Atomic:                                 0.138     0.136   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.147     0.147   0.0% |
     Communicate:                           21.809    21.809   3.8% |-|
     Hartree integrate/restrict:            13.890    13.890   2.4% ||
     New Kinetic Energy:                    11.318    11.318   2.0% ||
     Poisson:                               78.261     2.626   0.5% |
      Communicate from 1D:                  19.763    19.763   3.4% ||
      Communicate from 2D:                  18.438    18.438   3.2% ||
      Communicate to 1D:                    11.178    11.178   1.9% ||
      Communicate to 2D:                    15.097    15.097   2.6% ||
      FFT 1D:                                4.319     4.319   0.7% |
      FFT 2D:                                6.841     6.841   1.2% |
     XC 3D grid:                           203.806   203.806  35.3% |-------------|
     vbar:                                   1.651     1.651   0.3% |
  Orthonormalize:                            5.610     0.036   0.0% |
   calc_s_matrix:                            0.609     0.609   0.1% |
   inverse-cholesky:                         0.381     0.381   0.1% |
   projections:                              0.022     0.022   0.0% |
   rotate_psi_s:                             4.561     4.561   0.8% |
 Hamiltonian:                                0.760     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:                               0.049     0.049   0.0% |
  Hartree integrate/restrict:                0.033     0.033   0.0% |
  New Kinetic Energy:                        0.027     0.027   0.0% |
  Poisson:                                   0.156     0.006   0.0% |
   Communicate from 1D:                      0.035     0.035   0.0% |
   Communicate from 2D:                      0.028     0.028   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.034     0.034   0.0% |
   FFT 1D:                                   0.011     0.011   0.0% |
   FFT 2D:                                   0.016     0.016   0.0% |
  XC 3D grid:                                0.488     0.488   0.1% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.069     0.000   0.0% |
  Orthonormalize:                            0.069     0.000   0.0% |
   calc_s_matrix:                            0.008     0.008   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.055     0.055   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      14.612    14.612   2.5% ||
-------------------------------------------------------------------
Total:                                               576.928 100.0%

Memory usage: 812.54 MiB
Date: Tue Sep 26 16:59:49 2023
