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

User:   aes38@compute-82
Date:   Fri Oct 13 16:36:23 2023
Arch:   x86_64
Pid:    754879
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

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: True,
                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

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

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: 126.02 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

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

Initializing position-dependent things.

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

              .----------------------------------------------------.  
             /|                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
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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
                         energy  eigst   dens
iter:   1 16:36:29   -21.115199  +0.90  -1.76    +0.0000
iter:   2 16:36:31   -21.715210  +0.17  -1.55    -0.0000
iter:   3 16:36:32   -21.724602  +0.78  -2.12    -0.0000
iter:   4 16:36:34   -21.757279  +0.49  -2.57    -0.0000
iter:   5 16:36:36   -21.766450  +0.11  -2.71    +0.0000
iter:   6 16:36:37   -21.770343  -0.67  -3.02    -0.0000
iter:   7 16:36:39   -21.771127  -1.06  -3.27    +0.0000
iter:   8 16:36:40   -21.770495c -0.43  -3.23    -0.0000
iter:   9 16:36:42   -21.771481c -1.37  -3.64    +0.0000
iter:  10 16:36:44   -21.771595c -2.03  -4.01c   +0.0000
iter:  11 16:36:45   -21.771625c -2.39  -3.77    -0.0000
iter:  12 16:36:47   -21.771598c -1.81  -4.15c   +0.0000
iter:  13 16:36:49   -21.771639c -3.12  -4.64c   -0.0000
iter:  14 16:36:50   -21.771641c -3.84  -4.66c   +0.0000
iter:  15 16:36:52   -21.771641c -3.67  -4.73c   -0.0000
iter:  16 16:36:54   -21.771638c -2.88  -4.69c   -0.0000
iter:  17 16:36:55   -21.771642c -5.24  -5.26c   -0.0000
iter:  18 16:36:57   -21.771642c -6.47  -5.62c   -0.0000
iter:  19 16:36:59   -21.771642c -5.68  -5.64c   -0.0000
iter:  20 16:37:01   -21.771642c -5.01  -5.80c   +0.0000
iter:  21 16:37:02   -21.771642c -6.94  -6.20c   -0.0000
iter:  22 16:37:04   -21.771642c -8.48c -6.73c   -0.0000

Occupied states converged after 23 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:37:04    3.757308     6.4e+01
iter:   2  16:37:05    3.302910     5.2e+01
iter:   3  16:37:05    2.894785     4.2e+01
iter:   4  16:37:05    2.523491     3.4e+01
iter:   5  16:37:06    2.187113     2.8e+01
iter:   6  16:37:06    1.884739     2.4e+01
iter:   7  16:37:07    1.614199     2.0e+01
iter:   8  16:37:07    1.372931     1.7e+01
iter:   9  16:37:08    1.158806     1.4e+01
iter:  10  16:37:08    0.969915     1.2e+01
iter:  11  16:37:08    0.804160     9.9e+00
iter:  12  16:37:09    0.659667     8.3e+00
iter:  13  16:37:09    0.534440     6.9e+00
iter:  14  16:37:10    0.426871     6.5e+00
iter:  15  16:37:10    0.335388     8.0e+00
iter:  16  16:37:11    0.261314     2.1e+01
iter:  17  16:37:11    0.201611     4.4e+01
iter:  18  16:37:11    0.133551     1.6e+01
iter:  19  16:37:12    0.082219     1.2e+01
iter:  20  16:37:12    0.038491     8.7e+00
iter:  21  16:37:13    0.014577     4.7e+01
iter:  22  16:37:13   -0.019290     4.3e+01
iter:  23  16:37:13   -0.061116     5.9e+00
iter:  24  16:37:14   -0.063154     7.5e+01
iter:  25  16:37:14   -0.088184     7.3e+01
iter:  26  16:37:15   -0.132443     6.8e+00
iter:  27  16:37:15   -0.108010     1.4e+02
iter:  28  16:37:16   -0.159703     4.3e+01
iter:  29  16:37:16   -0.163976     8.4e+01
iter:  30  16:37:16   -0.175616     1.0e+02
iter:  31  16:37:17   -0.221752     2.1e+01
iter:  32  16:37:17   -0.222576     6.8e+01
iter:  33  16:37:18   -0.242599     6.1e+01
iter:  34  16:37:18   -0.273919     1.7e+01
iter:  35  16:37:18   -0.212884     2.5e+02
iter:  36  16:37:19   -0.259894     1.6e+02
iter:  37  16:37:20   -0.151290     5.4e+02
iter:  38  16:37:20   -0.174724     5.1e+02
iter:  39  16:37:20   -0.137449     6.8e+02
iter:  40  16:37:21   -0.143121     7.1e+02
iter:  41  16:37:21   -0.349694     1.8e+02
iter:  42  16:37:22   -0.393390     1.1e+02
iter:  43  16:37:22   -0.258311     5.9e+02
iter:  44  16:37:23   -0.303487     5.1e+02
iter:  45  16:37:23   -0.186365     9.3e+02
iter:  46  16:37:23   -0.224275     8.5e+02
iter:  47  16:37:24   -0.414008     3.2e+02
iter:  48  16:37:24   -0.449531     2.4e+02
iter:  49  16:37:25   -0.400899     4.2e+02
iter:  50  16:37:25   -0.529924     6.2e+01
iter:  51  16:37:26   -0.542482     3.7e+01
iter:  52  16:37:26   -0.296625     7.9e+02
iter:  53  16:37:26   -0.320520     7.2e+02
iter:  54  16:37:27   -0.477769     2.4e+02
iter:  55  16:37:27   -0.536148     6.2e+01
iter:  56  16:37:28   -0.496794     1.7e+02
iter:  57  16:37:28   -0.536339     3.4e+01
iter:  58  16:37:28   -0.537960     3.6e+00
iter:  59  16:37:29   -0.405492     3.9e+02
iter:  60  16:37:29   -0.500352     8.8e+01
iter:  61  16:37:30   -0.518006     4.5e+01
iter:  62  16:37:30   -0.518665     3.8e+01
iter:  63  16:37:30   -0.484030     1.8e+02
iter:  64  16:37:31   -0.517349     7.8e+01
iter:  65  16:37:31   -0.540204     1.1e+00
iter:  66  16:37:32   -0.539364     1.0e-01
iter:  67  16:37:32   -0.523091     2.1e+01
iter:  68  16:37:33   -0.454670     2.0e+02
iter:  69  16:37:33   -0.517818     1.6e+01
iter:  70  16:37:33   -0.526663     2.2e+00
iter:  71  16:37:34   -0.525314     5.8e+00
iter:  72  16:37:34   -0.509751     5.6e+01
iter:  73  16:37:35   -0.506783     5.7e+01
iter:  74  16:37:35   -0.527745     2.6e+00
iter:  75  16:37:35   -0.529613     6.1e+00
iter:  76  16:37:36   -0.526580     1.8e+01
iter:  77  16:37:36   -0.484444     1.5e+02
iter:  78  16:37:37   -0.533711     4.0e+00
iter:  79  16:37:37   -0.534374     1.6e+00
iter:  80  16:37:38   -0.535602     1.8e+00
iter:  81  16:37:38   -0.512296     8.5e+01
iter:  82  16:37:38   -0.541888     2.3e+00
iter:  83  16:37:39   -0.542091     2.9e+00
iter:  84  16:37:39   -0.539961     2.0e+01
iter:  85  16:37:40   -0.543078     2.1e+01
iter:  86  16:37:40   -0.549783     1.9e+00
iter:  87  16:37:41   -0.551469     8.7e-01
iter:  88  16:37:41   -0.553360     1.6e+00
iter:  89  16:37:41   -0.513147     1.4e+02
iter:  90  16:37:42   -0.556467     2.5e+00
iter:  91  16:37:42   -0.557079     2.7e-01
iter:  92  16:37:43   -0.557354     1.2e+00
iter:  93  16:37:43   -0.558124     2.3e+00
iter:  94  16:37:43   -0.518526     1.3e+02
iter:  95  16:37:44   -0.560734     1.4e+00
iter:  96  16:37:44   -0.561163     1.9e-01
iter:  97  16:37:45   -0.561515     1.8e+00
iter:  98  16:37:45   -0.562787     1.7e+00
iter:  99  16:37:46   -0.555655     2.7e+01
iter: 100  16:37:46   -0.564502     4.1e-01
iter: 101  16:37:47   -0.564588     3.0e-02
iter: 102  16:37:47   -0.564519     4.2e-01
iter: 103  16:37:48   -0.564378     1.2e+00
iter: 104  16:37:48   -0.564429     1.7e+00
iter: 105  16:37:49   -0.564973     9.2e-02
iter: 106  16:37:49   -0.564981     1.6e-01
iter: 107  16:37:50   -0.564997     5.7e-01
iter: 108  16:37:50   -0.565161     7.6e-01
iter: 109  16:37:50   -0.563787     6.2e+00
iter: 110  16:37:51   -0.565849     4.9e-02
iter: 111  16:37:51   -0.565861     6.9e-02
iter: 112  16:37:52   -0.565942     5.5e-01
iter: 113  16:37:52   -0.565036     4.4e+00
iter: 114  16:37:52   -0.566528     3.5e-01
iter: 115  16:37:53   -0.566805     6.7e-02
iter: 116  16:37:53   -0.566965     4.3e-01
iter: 117  16:37:54   -0.567103     1.1e+00
iter: 118  16:37:54   -0.567782     2.9e-01
iter: 119  16:37:55   -0.567857     2.5e-02
iter: 120  16:37:55   -0.567867     7.9e-02
iter: 121  16:37:55   -0.567868     2.2e-01
iter: 122  16:37:56   -0.567780     6.6e-01
iter: 123  16:37:56   -0.567991     1.2e-02
iter: 124  16:37:57   -0.568001     6.0e-03
iter: 125  16:37:57   -0.568015     3.8e-02
iter: 126  16:37:57   -0.568031     1.1e-01
iter: 127  16:37:58   -0.567637     1.5e+00
iter: 128  16:37:58   -0.568129     8.7e-03
iter: 129  16:37:59   -0.568132     1.9e-03
iter: 130  16:37:59   -0.568145     4.6e-02
iter: 131  16:38:00   -0.568102     3.0e-01
iter: 132  16:38:00   -0.568216     2.8e-02
iter: 133  16:38:01   -0.568247     6.7e-03
iter: 134  16:38:01   -0.568270     2.3e-02
iter: 135  16:38:02   -0.568246     2.2e-01
iter: 136  16:38:02   -0.568329     1.0e-02
iter: 137  16:38:02   -0.568334     1.7e-03
iter: 138  16:38:03   -0.568335     1.3e-02
iter: 139  16:38:03   -0.568337     4.3e-02
iter: 140  16:38:04   -0.568356     4.3e-02
iter: 141  16:38:04   -0.568378     7.0e-03
iter: 142  16:38:04   -0.568382     1.8e-02
iter: 143  16:38:05   -0.568410     1.5e-02
iter: 144  16:38:05   -0.568204     6.1e-01
iter: 145  16:38:06   -0.568432     1.1e-02
iter: 146  16:38:06   -0.568437     9.1e-04
iter: 147  16:38:06   -0.568448     1.2e-02
iter: 148  16:38:07   -0.568456     2.7e-02
iter: 149  16:38:07   -0.568490     4.7e-03
iter: 150  16:38:08   -0.568505     3.8e-03
iter: 151  16:38:08   -0.568521     1.7e-02
iter: 152  16:38:09   -0.568478     2.0e-01
iter: 153  16:38:09   -0.568537     3.0e-03
iter: 154  16:38:09   -0.568538     7.5e-05

Unoccupied orbitals converged after 154 iterations

Converged after 22 iterations.

Dipole moment: (-0.000000, 0.000029, -0.308401) |e|*Ang

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

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

Kinetic:        +20.865599
Potential:      -23.267894
External:        +0.000000
XC:             -19.622600
Entropy (-ST):   +0.000000
Local:           +0.253253
SIC:             +0.000000
--------------------------
Free energy:    -21.771642
Extrapolated:   -21.771642

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -21.70350    1.00000    -21.70350    1.00000
    1    -11.48059    1.00000    -11.48059    1.00000
    2    -11.48026    1.00000    -11.48026    1.00000
    3     -6.27501    1.00000     -6.27501    1.00000
    4     -0.61903    0.00000     -0.61903    0.00000
    5      0.30186    0.00000      0.30186    0.00000
    6      0.30387    0.00000      0.30387    0.00000
    7      0.39065    0.00000      0.39065    0.00000
    8      0.48939    0.00000      0.48939    0.00000
    9      0.67947    0.00000      0.67947    0.00000
   10      0.71043    0.00000      0.71043    0.00000
   11      0.71419    0.00000      0.71419    0.00000
   12      0.81692    0.00000      0.81692    0.00000
   13      0.93052    0.00000      0.93052    0.00000

Fermi level: -2.89531

Gap: 5.656 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=4, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                          1.282     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:                         0.210     0.210   0.2% |
 Hartree integrate/restrict:          0.016     0.016   0.0% |
 Initialize Hamiltonian:              0.000     0.000   0.0% |
 Poisson:                             0.108     0.006   0.0% |
  Communicate from 1D:                0.023     0.023   0.0% |
  Communicate from 2D:                0.018     0.018   0.0% |
  Communicate to 1D:                  0.018     0.018   0.0% |
  Communicate to 2D:                  0.021     0.021   0.0% |
  FFT 1D:                             0.008     0.008   0.0% |
  FFT 2D:                             0.015     0.015   0.0% |
 XC 3D grid:                          0.941     0.941   0.9% |
 vbar:                                0.003     0.003   0.0% |
LCAO initialization:                  0.163     0.147   0.1% |
 LCAO eigensolver:                    0.011     0.000   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.008     0.008   0.0% |
  Orbital Layouts:                    0.002     0.002   0.0% |
  Potential matrix:                   0.000     0.000   0.0% |
 LCAO to grid:                        0.004     0.004   0.0% |
 Set positions (LCAO WFS):            0.002     0.000   0.0% |
  Basic WFS set positions:            0.000     0.000   0.0% |
  Basis functions set positions:      0.000     0.000   0.0% |
  P tci:                              0.000     0.000   0.0% |
  ST tci:                             0.001     0.001   0.0% |
  mktci:                              0.001     0.001   0.0% |
SCF-cycle:                          105.297     0.129   0.1% |
 Apply hamiltonian:                   0.306     0.306   0.3% |
 Density:                             0.030     0.000   0.0% |
  Atomic density matrices:            0.002     0.002   0.0% |
  Mix:                                0.025     0.025   0.0% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.003     0.003   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:          103.472     3.282   3.0% ||
  Apply hamiltonian:                  3.715     3.715   3.4% ||
  Density:                            0.574     0.000   0.0% |
   Atomic density matrices:           0.038     0.038   0.0% |
   Mix:                               0.463     0.463   0.4% |
   Multipole moments:                 0.010     0.010   0.0% |
   Pseudo density:                    0.063     0.062   0.1% |
    Symmetrize density:               0.001     0.001   0.0% |
  Get Search Direction:              35.282    35.282  32.2% |------------|
  Gradient unoccupied orbitals:      33.057     5.625   5.1% |-|
   Apply hamiltonian:                24.687    24.687  22.5% |--------|
   Orthonormalize:                    2.746     0.058   0.1% |
    calc_s_matrix:                    0.449     0.449   0.4% |
    inverse-cholesky:                 0.399     0.399   0.4% |
    projections:                      0.040     0.040   0.0% |
    rotate_psi_s:                     1.800     1.800   1.6% ||
  Hamiltonian:                       27.128     0.024   0.0% |
   Atomic:                            0.006     0.005   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.008     0.008   0.0% |
   Communicate:                       1.955     1.955   1.8% ||
   Hartree integrate/restrict:        0.403     0.403   0.4% |
   New Kinetic Energy:                0.210     0.210   0.2% |
   Poisson:                           2.358     0.104   0.1% |
    Communicate from 1D:              0.521     0.521   0.5% |
    Communicate from 2D:              0.416     0.416   0.4% |
    Communicate to 1D:                0.379     0.379   0.3% |
    Communicate to 2D:                0.461     0.461   0.4% |
    FFT 1D:                           0.167     0.167   0.2% |
    FFT 2D:                           0.309     0.309   0.3% |
   XC 3D grid:                       22.115    22.115  20.2% |-------|
   vbar:                              0.048     0.048   0.0% |
  Orthonormalize:                     0.430     0.009   0.0% |
   Orthonormalize:                    0.025     0.000   0.0% |
    calc_s_matrix:                    0.003     0.003   0.0% |
    inverse-cholesky:                 0.011     0.011   0.0% |
    projections:                      0.000     0.000   0.0% |
    rotate_psi_s:                     0.011     0.011   0.0% |
   calc_s_matrix:                     0.067     0.067   0.1% |
   inverse-cholesky:                  0.066     0.066   0.1% |
   projections:                       0.006     0.006   0.0% |
   rotate_psi_s:                      0.258     0.258   0.2% |
  projections:                        0.002     0.002   0.0% |
 Hamiltonian:                         1.169     0.001   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:                        0.090     0.090   0.1% |
  Hartree integrate/restrict:         0.016     0.016   0.0% |
  New Kinetic Energy:                 0.009     0.009   0.0% |
  Poisson:                            0.099     0.005   0.0% |
   Communicate from 1D:               0.020     0.020   0.0% |
   Communicate from 2D:               0.018     0.018   0.0% |
   Communicate to 1D:                 0.016     0.016   0.0% |
   Communicate to 2D:                 0.019     0.019   0.0% |
   FFT 1D:                            0.007     0.007   0.0% |
   FFT 2D:                            0.013     0.013   0.0% |
  XC 3D grid:                         0.951     0.951   0.9% |
  vbar:                               0.002     0.002   0.0% |
 Subspace diag:                       0.192     0.000   0.0% |
  calc_h_matrix:                      0.172     0.005   0.0% |
   Apply hamiltonian:                 0.168     0.168   0.2% |
  diagonalize:                        0.008     0.008   0.0% |
  rotate_psi:                         0.011     0.011   0.0% |
 projections:                         0.000     0.000   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                                2.744     2.744   2.5% ||
------------------------------------------------------------
Total:                                        109.487 100.0%

Memory usage: 325.61 MiB
Date: Fri Oct 13 16:38:13 2023
