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

User:   aes38@compute-7
Date:   Fri Oct 13 16:38:59 2023
Arch:   x86_64
Pid:    258054
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fromg/fourthext
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:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: TPSS

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: 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: 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 TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 133.92 MiB
  Calculator: 41.55 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.49 MiB
      Arrays: 11.23 MiB
      XC: 1.26 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 13.88 MiB
      Arrays psit_nG: 11.78 MiB
      Eigensolver: 2.10 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: 28
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.26 MiB
  Calculator: 41.55 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.49 MiB
      Arrays: 11.23 MiB
      XC: 1.26 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 13.88 MiB
      Arrays psit_nG: 11.78 MiB
      Eigensolver: 2.10 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: 28
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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    /         |                                                    |  
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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 16:40:01   -12.460456  +0.71  -4.33c   +0.0000          12
iter:   2 16:40:26   -13.057934  +0.40  -4.87c   +0.0000          11
iter:   3 16:40:48   -13.143019  +0.27  -3.48    +0.0000          10
iter:   4 16:41:17   -13.199311  +0.46  -4.95c   +0.0000          13
iter:   5 16:41:46   -13.174171  +1.31  -4.18c   +0.0000          13
iter:   6 16:42:12   -13.182160  +1.63  -3.57    +0.0000          12
iter:   7 16:42:43   -13.221856  +1.87  -4.20c   +0.0000          14
iter:   8 16:43:14   -13.540289  +1.48  -4.06c   +0.0000          14
iter:   9 16:43:39   -13.650984  +0.59  -5.04c   +0.0000          11
iter:  10 16:43:59   -13.668752  +0.53  -4.38c   +0.0000           9
iter:  11 16:44:21   -13.674598  +0.46  -4.38c   -0.0000          10
iter:  12 16:44:45   -13.681472  +0.56  -4.30c   -0.0000          11
iter:  13 16:45:17   -13.683668  +0.76  -4.22c   -0.0000          14
iter:  14 16:45:39   -13.705571  +0.22  -4.25c   -0.0000          10
iter:  15 16:45:57   -13.711165  -0.10  -4.53c   -0.0000           8
iter:  16 16:46:17   -13.712332  -0.09  -4.63c   -0.0000           9
iter:  17 16:46:37   -13.709806c +0.26  -4.54c   -0.0000           9
iter:  18 16:46:55   -13.713700c -0.23  -4.79c   -0.0000           8
iter:  19 16:47:15   -13.713343c +0.01  -4.26c   -0.0000           9
iter:  20 16:47:37   -13.714378c -0.29  -5.08c   -0.0000          10
iter:  21 16:47:59   -13.714391c -0.24  -4.46c   +0.0000          10
iter:  22 16:48:21   -13.711487c +0.05  -3.88    +0.0000          10
iter:  23 16:52:00   -13.684851  +0.57  -1.69    +0.0000         101
iter:  24 16:59:19   -13.733216  -0.11  -1.61    +0.0000         101
iter:  25 16:59:41   -12.774460  +2.09  -3.65    +0.0000          10
iter:  26 16:59:59   -13.734407  +0.87  -3.57    +0.0000           8
iter:  27 17:00:09   -13.797032  +0.72  -3.53    +0.0000           4
iter:  28 17:00:29   -13.366850  +1.81  -4.05c   +0.0000           9
iter:  29 17:00:40   -13.803560  +1.40  -4.16c   +0.0000           5
iter:  30 17:00:52   -13.962599  +0.80  -3.48    +0.0000           5
iter:  31 17:01:07   -13.976186  +0.81  -4.19c   +0.0000           7
iter:  32 17:01:21   -13.943628  +1.10  -4.48c   -0.0000           6
iter:  33 17:01:37   -13.263629  +2.06  -4.48c   -0.0000           7
iter:  34 17:01:48   -14.037063  +0.42  -4.26c   +0.0000           5
iter:  35 17:02:02   -14.044053  +0.61  -3.86    +0.0000           6
iter:  36 17:02:15   -14.076690  +0.38  -3.74    +0.0000           6
iter:  37 17:02:31   -14.008400  +1.35  -4.32c   +0.0000           7
iter:  38 17:02:47   -14.081512  +0.62  -4.52c   +0.0000           7
iter:  39 17:03:01   -14.098728  +0.23  -3.37    +0.0000           6
iter:  40 17:03:14   -14.099059  +0.53  -3.61    +0.0000           6
iter:  41 17:03:26   -14.086031  +0.89  -3.87    +0.0000           5
iter:  42 17:03:35   -14.111013  -0.48  -3.56    -0.0000           4
iter:  43 17:03:44   -14.112113  -0.47  -4.72c   -0.0000           4
iter:  44 17:03:54   -14.110962c -0.03  -4.56c   +0.0000           4
iter:  45 17:04:09   -14.109206c +0.08  -4.39c   -0.0000           7
iter:  46 17:04:23   -14.109366c -0.03  -3.69    +0.0000           6
iter:  47 17:04:36   -14.115369  -1.20  -3.87    +0.0000           6
iter:  48 17:04:46   -14.115608  -1.34  -4.70c   -0.0000           4
iter:  49 17:04:55   -14.115213c -0.76  -4.77c   -0.0000           4
iter:  50 17:05:07   -14.104674  +0.61  -4.86c   -0.0000           5
iter:  51 17:05:16   -14.116157  -1.09  -4.30c   -0.0000           4
iter:  52 17:05:25   -14.116488  -2.65  -5.06c   -0.0000           4
iter:  53 17:05:37   -14.116344c -1.03  -5.48c   -0.0000           5
iter:  54 17:05:48   -14.116359c -1.14  -4.78c   -0.0000           5
iter:  55 17:06:00   -14.115431c -0.68  -4.88c   -0.0000           5
iter:  56 17:06:09   -14.116696c -2.66  -4.67c   -0.0000           4
iter:  57 17:06:16   -14.116719c -3.05  -3.11    -0.0000           3
iter:  58 17:06:25   -14.116705c -2.21  -5.47c   -0.0000           4
iter:  59 17:06:35   -14.116545c -1.37  -5.79c   -0.0000           4
iter:  60 17:06:44   -14.116735c -2.77  -5.47c   -0.0000           4
iter:  61 17:06:51   -14.116749c -3.36  -3.59    -0.0000           3
iter:  62 17:06:58   -14.116746c -2.84  -3.20    -0.0000           3
iter:  63 17:07:06   -14.116741c -2.84  -3.24    -0.0000           3
iter:  64 17:07:13   -14.116750c -3.25  -3.68    -0.0000           3
iter:  65 17:07:20   -14.116755c -3.80  -4.17c   -0.0000           3
iter:  66 17:07:23   -14.116755c -4.04  -4.57c   -0.0000           1
iter:  67 17:07:30   -14.116754c -3.56  -3.89    -0.0000           3
iter:  68 17:07:37   -14.116755c -4.31  -3.95    -0.0000           3
iter:  69 17:07:44   -14.116755c -4.47  -3.93    -0.0000           3
iter:  70 17:07:51   -14.116755c -4.50  -3.93    -0.0000           3
iter:  71 17:07:58   -14.116755c -4.52  -3.93    -0.0000           3
iter:  72 17:08:06   -14.116755c -4.67  -4.09c   -0.0000           3
iter:  73 17:08:08   -14.116755c -4.96  -5.12c   -0.0000           1
iter:  74 17:08:11   -14.116755c -5.16  -5.27c   -0.0000           1
iter:  75 17:08:14   -14.116755c -5.23  -5.31c   -0.0000           1
iter:  76 17:08:17   -14.116755c -5.28  -5.35c   -0.0000           1
iter:  77 17:08:20   -14.116755c -5.45  -5.53c   -0.0000           1
iter:  78 17:08:23   -14.116755c -5.49  -5.59c   -0.0000           1
iter:  79 17:08:25   -14.116755c -5.38  -5.56c   -0.0000           1
iter:  80 17:08:28   -14.116755c -5.47  -5.74c   -0.0000           1
iter:  81 17:08:31   -14.116755c -5.30  -5.66c   -0.0000           1
iter:  82 17:08:34   -14.116755c -5.66  -6.01c   -0.0000           1
iter:  83 17:08:37   -14.116755c -5.51  -5.73c   -0.0000           1
iter:  84 17:08:40   -14.116755c -5.52  -5.87c   -0.0000           1
iter:  85 17:08:47   -14.116754c -4.87  -4.72c   -0.0000           3
iter:  86 17:08:50   -14.116755c -5.53  -5.88c   -0.0000           1
iter:  87 17:08:53   -14.116755c -6.19c -6.12c   -0.0000           1

Occupied states converged after 448 e/g evaluations
Unoccupied states are not converged.

Converged after 87 iterations.

Dipole moment: (-0.000240, 0.392590, 0.300548) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.399972)
   1 H  ( 0.000000,  0.000000, -0.002333)
   2 H  ( 0.000000,  0.000000,  0.001353)
   3 H  ( 0.000000,  0.000000,  0.001349)

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

Kinetic:        +17.589471
Potential:      -17.151176
External:        +0.000000
XC:             -14.804893
Entropy (-ST):   +0.000000
Local:           +0.249843
SIC:             +0.000000
--------------------------
Free energy:    -14.116755
Extrapolated:   -14.116755

Spin contamination: 0.962901 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.81659    1.00000    -27.91410    1.00000
    1    -16.66553    1.00000    -17.06189    1.00000
    2    -16.57686    1.00000    -16.76689    1.00000
    3    -10.05402    0.00000    -14.18399    1.00000
    4     -2.59270    0.00000     -1.98153    0.00000
    5     -1.56941    1.00000      0.05418    0.00000
    6     -0.45791    0.00000      0.08645    0.00000
    7     -0.05466    0.00000      0.21209    0.00000
    8      0.17254    0.00000      0.43222    0.00000
    9      0.20571    0.00000      0.65403    0.00000
   10      0.26680    0.00000      0.67381    0.00000
   11      0.33543    0.00000      0.72192    0.00000
   12      0.42779    0.00000      0.78966    0.00000
   13      6.12341    0.00000      0.83959    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.042     0.042   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.931     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:                                0.252     0.252   0.0% |
 Hartree integrate/restrict:                 0.033     0.033   0.0% |
 Poisson:                                    0.162     0.007   0.0% |
  Communicate from 1D:                       0.032     0.032   0.0% |
  Communicate from 2D:                       0.029     0.029   0.0% |
  Communicate to 1D:                         0.025     0.025   0.0% |
  Communicate to 2D:                         0.035     0.035   0.0% |
  FFT 1D:                                    0.011     0.011   0.0% |
  FFT 2D:                                    0.022     0.022   0.0% |
 XC 3D grid:                                 1.475     1.475   0.1% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1791.398     0.631   0.0% |
 Apply hamiltonian:                          0.212     0.212   0.0% |
 Density:                                    0.046     0.000   0.0% |
  Atomic density matrices:                   0.003     0.003   0.0% |
  Mix:                                       0.038     0.038   0.0% |
  Multipole moments:                         0.001     0.001   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1788.361     9.545   0.5% |
  Get Search Direction:                     41.701    41.701   2.3% ||
  Inner loop:                             1734.446    30.550   1.7% ||
   Energy and gradients:                   188.277     5.661   0.3% |
    Unitary gradients:                       7.848     7.848   0.4% |
    e/g grid calculations:                 174.768     5.666   0.3% |
     Apply hamiltonian:                    169.102   169.102   9.4% |---|
   Unitary matrix:                           0.418     0.418   0.0% |
   Update Kohn-Sham energy:               1515.201     0.034   0.0% |
    Density:                                32.496     0.020   0.0% |
     Atomic density matrices:                2.590     2.590   0.1% |
     Mix:                                   26.327    26.327   1.5% ||
     Multipole moments:                      0.112     0.112   0.0% |
     Pseudo density:                         3.447     3.429   0.2% |
      Symmetrize density:                    0.017     0.017   0.0% |
    Hamiltonian:                          1482.672     2.000   0.1% |
     Atomic:                                 0.248     0.244   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.296     0.296   0.0% |
     Communicate:                           95.541    95.541   5.3% |-|
     Hartree integrate/restrict:            24.899    24.899   1.4% ||
     New Kinetic Energy:                     9.518     9.518   0.5% |
     Poisson:                              129.822     5.727   0.3% |
      Communicate from 1D:                  27.813    27.813   1.5% ||
      Communicate from 2D:                  22.347    22.347   1.2% |
      Communicate to 1D:                    20.197    20.197   1.1% |
      Communicate to 2D:                    28.336    28.336   1.6% ||
      FFT 1D:                                8.867     8.867   0.5% |
      FFT 2D:                               16.534    16.534   0.9% |
     XC 3D grid:                          1217.164  1217.164  67.7% |--------------------------|
     vbar:                                   3.185     3.185   0.2% |
  Orthonormalize:                            2.668     0.036   0.0% |
   calc_s_matrix:                            0.410     0.410   0.0% |
   inverse-cholesky:                         0.357     0.357   0.0% |
   projections:                              0.023     0.023   0.0% |
   rotate_psi_s:                             1.842     1.842   0.1% |
 Hamiltonian:                                1.872     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:                               0.120     0.120   0.0% |
  Hartree integrate/restrict:                0.032     0.032   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.161     0.006   0.0% |
   Communicate from 1D:                      0.034     0.034   0.0% |
   Communicate from 2D:                      0.028     0.028   0.0% |
   Communicate to 1D:                        0.025     0.025   0.0% |
   Communicate to 2D:                        0.035     0.035   0.0% |
   FFT 1D:                                   0.011     0.011   0.0% |
   FFT 2D:                                   0.021     0.021   0.0% |
  XC 3D grid:                                1.540     1.540   0.1% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.030     0.000   0.0% |
  Orthonormalize:                            0.030     0.000   0.0% |
   calc_s_matrix:                            0.005     0.005   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.023     0.023   0.0% |
 Subspace diag:                              0.246     0.000   0.0% |
  calc_h_matrix:                             0.220     0.008   0.0% |
   Apply hamiltonian:                        0.212     0.212   0.0% |
  diagonalize:                               0.004     0.004   0.0% |
  rotate_psi:                                0.022     0.022   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.189     4.189   0.2% |
-------------------------------------------------------------------
Total:                                              1797.560 100.0%

Memory usage: 496.90 MiB
Date: Fri Oct 13 17:08:57 2023
