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

User:   aes38@compute-8
Date:   Mon Oct  2 15:44:00 2023
Arch:   x86_64
Pid:    1693355
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fromg/thirdext
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: 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: False,
                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: 189.09 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

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: 237.98 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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 |            |                                                    |  
 |            |                   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         iter
                         energy  eigst   dens             inner loop
iter:   1 15:44:42   -12.363979  +0.63  -4.03c   -2.0000           6
iter:   2 15:45:04   -13.301932  +1.11  -3.49    -2.0000          10
iter:   3 15:45:29   -12.428613  +2.57  -3.11    -2.0000          11
iter:   4 15:45:49   -13.452995  +1.49  -3.61    -2.0000           9
iter:   5 15:49:30   -13.633573  +1.81  -1.60    -2.0000         101
iter:   6 15:53:28   -13.886894  +0.89  -4.03c   -2.0000           8
iter:   7 15:53:49   -14.069821  +1.25  -3.80    -2.0000           9
iter:   8 15:54:11   -14.406121  +0.86  -1.79    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   9 15:54:43   -13.701280  +0.74  -4.75c   -2.0000           6
iter:  10 15:55:01   -12.754446  +2.68  -4.17c   -2.0000           8
iter:  11 15:55:28   -12.420192  +2.67  -4.64c   -2.0000          12
iter:  12 15:55:44   -14.050531  +0.77  -3.69    -2.0000           7
iter:  13 15:56:02   -13.370005  +2.31  -3.80    -2.0000           8
iter:  14 15:56:25   -13.993707  +1.59  -4.38c   -2.0000          10
iter:  15 15:56:56   -12.429501  +2.14  -4.86c   -2.0000          14
iter:  16 15:57:18   -13.547085  +1.94  -4.74c   -2.0000          10
iter:  17 15:57:41    -9.964888  +2.86  -2.39    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  18 15:58:22   -13.947317  +1.25  -3.16    -2.0000           9
iter:  19 15:58:40   -14.111330  +0.21  -4.30c   -2.0000           8
iter:  20 15:58:56   -14.129168  +0.38  -4.52c   -2.0000           7
iter:  21 15:59:14   -14.016891  +1.71  -5.00c   -2.0000           8
iter:  22 15:59:32   -14.139535  +0.93  -4.17c   -2.0000           8
iter:  23 15:59:48   -14.159750  +0.29  -4.60c   -2.0000           7
iter:  24 16:00:04   -14.167550  +0.00  -1.62    -2.0000           7
iter:  25 16:00:20   -14.159355  +0.80  -3.34    -2.0000           7
iter:  26 16:00:36   -14.070771  +1.55  -4.29c   -2.0000           7
iter:  27 16:00:54   -14.179637  +0.03  -4.65c   -2.0000           8
iter:  28 16:01:10   -14.184396  -0.76  -4.16c   -2.0000           7
iter:  29 16:01:22   -14.185251  -0.68  -3.77    -2.0000           5
iter:  30 16:01:38   -14.182109c +0.20  -3.56    -2.0000           7
iter:  31 16:01:54   -14.175865  +0.61  -4.48c   -2.0000           7
iter:  32 16:02:07   -14.186857  -1.00  -4.59c   -2.0000           6
iter:  33 16:02:15   -14.187282  -1.59  -4.30c   -2.0000           3
iter:  34 16:02:24   -14.186806c -0.55  -4.57c   -2.0000           4
iter:  35 16:02:36   -14.186685c -0.54  -4.37c   -2.0000           5
iter:  36 16:02:50   -14.187401c -1.00  -4.94c   -2.0000           6
iter:  37 16:02:57   -14.187774c -1.79  -3.84    -2.0000           3
iter:  38 16:03:06   -14.187839c -1.83  -4.84c   -2.0000           4
iter:  39 16:03:14   -14.187607c -1.03  -4.15c   -2.0000           3
iter:  40 16:03:21   -14.187899c -1.77  -4.60c   -2.0000           3
iter:  41 16:03:28   -14.187934c -2.07  -4.41c   -2.0000           3
iter:  42 16:03:35   -14.187957c -2.13  -4.70c   -2.0000           3
iter:  43 16:03:43   -14.187990c -2.23  -4.05c   -2.0000           3
iter:  44 16:03:50   -14.187984c -2.12  -3.82    -2.0000           3
iter:  45 16:04:02   -14.187997c -2.16  -4.15c   -2.0000           5
iter:  46 16:04:11   -14.187998c -2.25  -4.44c   -2.0000           4
iter:  47 16:04:25   -14.187909c -1.51  -4.45c   -2.0000           6
iter:  48 16:04:37   -14.187969c -1.61  -4.23c   -2.0000           5
iter:  49 16:04:46   -14.187968c -1.48  -4.56c   -2.0000           4
iter:  50 16:04:58   -14.188074c -1.97  -4.50c   -2.0000           5
iter:  51 16:05:05   -14.188085c -1.76  -4.95c   -2.0000           3
iter:  52 16:05:17   -14.188011c -1.43  -4.27c   -2.0000           5
iter:  53 16:05:24   -14.188143c -2.06  -4.10c   -2.0000           3
iter:  54 16:05:38   -14.188177c -2.28  -4.67c   -2.0000           6
iter:  55 16:05:47   -14.188132c -1.74  -4.64c   -2.0000           4
iter:  56 16:06:01   -14.188044c -1.50  -4.14c   -2.0000           6
iter:  57 16:06:15   -14.187923c -1.08  -4.06c   -2.0000           6
iter:  58 16:06:29   -14.188234c -1.69  -3.94    -2.0000           6
iter:  59 16:06:42   -14.188027c -0.94  -3.79    -2.0000           6
iter:  60 16:06:56   -14.188221c -1.15  -3.88    -2.0000           6
iter:  61 16:07:10   -14.188119c -0.89  -3.71    -2.0000           6
iter:  62 16:07:28   -14.187663c -0.78  -4.68c   -2.0000           8
iter:  63 16:07:47   -14.178414  +0.44  -4.71c   -2.0000           8
iter:  64 16:08:03   -14.182996  +0.19  -4.28c   -2.0000           7
iter:  65 16:08:21   -14.185551  -0.12  -4.52c   -2.0000           8
iter:  66 16:08:39   -14.148900  +1.07  -4.62c   -2.0000           8
iter:  67 16:08:58   -14.186331  +0.30  -4.59c   -2.0000           8
iter:  68 16:09:12   -14.190941  -0.16  -3.75    -2.0000           6
iter:  69 16:09:26   -14.191018  -0.05  -4.08c   -2.0000           6
iter:  70 16:09:44   -14.186598  +0.43  -4.64c   -2.0000           8
iter:  71 16:10:00   -14.173878  +0.82  -4.19c   -2.0000           7
iter:  72 16:10:14   -14.191613  +0.00  -4.01c   -2.0000           6
iter:  73 16:10:25   -14.192776  +0.06  -4.33c   -2.0000           5
iter:  74 16:10:39   -14.195270c -0.31  -3.90    -2.0000           6
iter:  75 16:10:55   -14.195062c -0.15  -4.96c   -2.0000           7
iter:  76 16:11:09   -14.194736c -0.04  -3.71    -2.0000           6
iter:  77 16:11:21   -14.197166c -1.01  -3.94    -2.0000           5
iter:  78 16:11:35   -14.197440c -1.29  -4.77c   -2.0000           6
iter:  79 16:11:49   -14.197197c -0.79  -4.23c   -2.0000           6
iter:  80 16:11:58   -14.197155c -0.74  -4.57c   -2.0000           4
iter:  81 16:12:14   -14.196463c -0.39  -4.23c   -2.0000           7
iter:  82 16:12:26   -14.197744c -1.62  -4.12c   -2.0000           5
iter:  83 16:12:37   -14.197826c -2.04  -4.75c   -2.0000           5
iter:  84 16:12:49   -14.197739c -1.34  -4.27c   -2.0000           5
iter:  85 16:12:59   -14.197326c -0.75  -4.87c   -2.0000           4
iter:  86 16:13:06   -14.197837c -1.59  -4.06c   -2.0000           3
iter:  87 16:13:13   -14.197918c -1.97  -4.57c   -2.0000           3
iter:  88 16:13:25   -14.197910c -1.85  -4.39c   -2.0000           5
iter:  89 16:13:39   -14.197752c -1.16  -4.89c   -2.0000           6
iter:  90 16:13:46   -14.197956c -1.99  -4.62c   -2.0000           3
iter:  91 16:13:53   -14.197979c -2.15  -4.45c   -2.0000           3
iter:  92 16:14:01   -14.197977c -2.06  -4.26c   -2.0000           3
iter:  93 16:14:12   -14.197861c -1.34  -4.13c   -2.0000           5
iter:  94 16:14:24   -14.197990c -2.25  -4.81c   -2.0000           5
iter:  95 16:14:31   -14.198014c -2.59  -4.54c   -2.0000           3
iter:  96 16:14:38   -14.198017c -2.43  -4.44c   -2.0000           3
iter:  97 16:14:46   -14.197968c -1.69  -4.33c   -2.0000           3
iter:  98 16:14:55   -14.198025c -2.74  -4.12c   -2.0000           4
iter:  99 16:15:02   -14.198031c -3.10  -5.10c   -2.0000           3
iter: 100 16:15:10   -14.198031c -2.93  -5.02c   -2.0000           3
iter: 101 16:15:17   -14.198020c -2.33  -5.06c   -2.0000           3
iter: 102 16:15:22   -14.198032c -3.12  -4.80c   -2.0000           2
iter: 103 16:15:27   -14.198035c -3.28  -4.62c   -2.0000           2
iter: 104 16:15:34   -14.198036c -3.17  -4.71c   -2.0000           3
iter: 105 16:15:42   -14.198034c -2.86  -4.96c   -2.0000           3
iter: 106 16:15:49   -14.198037c -3.48  -5.16c   -2.0000           3
iter: 107 16:15:56   -14.198038c -3.67  -5.10c   -2.0000           3
iter: 108 16:16:03   -14.198038c -3.59  -5.01c   -2.0000           3
iter: 109 16:16:11   -14.198038c -3.40  -5.00c   -2.0000           3
iter: 110 16:16:14   -14.198040c -3.96  -4.92c   -2.0000           1
iter: 111 16:16:16   -14.198040c -4.12  -4.99c   -2.0000           1
iter: 112 16:16:19   -14.198040c -4.21  -4.94c   -2.0000           1
iter: 113 16:16:22   -14.198040c -4.14  -4.97c   -2.0000           1
iter: 114 16:16:25   -14.198040c -4.37  -5.11c   -2.0000           1
iter: 115 16:16:28   -14.198040c -4.53  -5.16c   -2.0000           1
iter: 116 16:16:31   -14.198040c -4.49  -5.07c   -2.0000           1
iter: 117 16:16:34   -14.198040c -4.28  -5.13c   -2.0000           1
iter: 118 16:16:37   -14.198040c -4.71  -5.36c   -2.0000           1
iter: 119 16:16:39   -14.198040c -4.77  -5.28c   -2.0000           1
iter: 120 16:16:42   -14.198040c -4.64  -5.10c   -2.0000           1
iter: 121 16:16:50   -14.198040c -4.35  -4.59c   -2.0000           3
iter: 122 16:16:53   -14.198040c -4.60  -5.38c   -2.0000           1
iter: 123 16:16:55   -14.198040c -4.60  -5.03c   -2.0000           1
iter: 124 16:17:03   -14.198040c -4.45  -5.18c   -2.0000           3
iter: 125 16:17:06   -14.198040c -4.85  -5.33c   -2.0000           1
iter: 126 16:17:09   -14.198040c -4.90  -5.22c   -2.0000           1
iter: 127 16:17:11   -14.198040c -5.31  -5.50c   -2.0000           1
iter: 128 16:17:14   -14.198040c -5.06  -5.50c   -2.0000           1
iter: 129 16:17:17   -14.198040c -4.91  -5.48c   -2.0000           1
iter: 130 16:17:20   -14.198040c -5.45  -5.53c   -2.0000           1
iter: 131 16:17:23   -14.198040c -5.47  -5.32c   -2.0000           1
iter: 132 16:17:30   -14.198040c -4.85  -4.98c   -2.0000           3
iter: 133 16:17:33   -14.198040c -5.22  -5.60c   -2.0000           1
iter: 134 16:17:36   -14.198040c -5.55  -5.43c   -2.0000           1
iter: 135 16:17:39   -14.198040c -5.90  -5.55c   -2.0000           1
iter: 136 16:17:42   -14.198040c -5.32  -5.36c   -2.0000           1
iter: 137 16:17:45   -14.198040c -5.09  -5.39c   -2.0000           1
iter: 138 16:17:48   -14.198040c -5.83  -5.86c   -2.0000           1
iter: 139 16:17:51   -14.198040c -5.85  -5.72c   -2.0000           1
iter: 140 16:17:53   -14.198040c -5.92  -5.56c   -2.0000           1
iter: 141 16:17:56   -14.198040c -5.08  -5.21c   -2.0000           1
iter: 142 16:17:59   -14.198040c -5.73  -5.41c   -2.0000           1
iter: 143 16:18:02   -14.198040c -5.70  -5.65c   -2.0000           1
iter: 144 16:18:05   -14.198040c -5.62  -5.57c   -2.0000           1
iter: 145 16:18:08   -14.198040c -5.11  -5.14c   -2.0000           1
iter: 146 16:18:11   -14.198040c -5.92  -5.25c   -2.0000           1
iter: 147 16:18:14   -14.198040c -5.88  -5.54c   -2.0000           1
iter: 148 16:18:17   -14.198040c -5.53  -5.15c   -2.0000           1
iter: 149 16:18:19   -14.198040c -5.40  -5.37c   -2.0000           1
iter: 150 16:18:22   -14.198040c -5.74  -5.62c   -2.0000           1
iter: 151 16:18:25   -14.198040c -5.58  -5.17c   -2.0000           1
iter: 152 16:18:28   -14.198040c -5.25  -5.36c   -2.0000           1
iter: 153 16:18:31   -14.198040c -5.55  -5.69c   -2.0000           1
iter: 154 16:18:34   -14.198040c -5.23  -5.19c   -2.0000           1
iter: 155 16:18:37   -14.198040c -5.67  -5.42c   -2.0000           1
iter: 156 16:18:40   -14.198040c -5.37  -5.15c   -2.0000           1
iter: 157 16:18:43   -14.198040c -4.59  -4.70c   -2.0000           1
iter: 158 16:18:52   -14.198040c -4.28  -4.11c   -2.0000           4
iter: 159 16:18:55   -14.198040c -4.91  -4.62c   -2.0000           1
iter: 160 16:19:09   -14.198002c -2.43  -4.51c   -2.0000           6
iter: 161 16:19:23   -14.198040c -3.57  -4.78c   -2.0000           6
iter: 162 16:19:28   -14.198026c -2.32  -4.76c   -2.0000           2
iter: 163 16:19:33   -14.198040c -4.32  -4.71c   -2.0000           2
iter: 164 16:19:36   -14.198040c -5.65  -5.10c   -2.0000           1
iter: 165 16:19:39   -14.198040c -4.22  -4.64c   -2.0000           1
iter: 166 16:19:48   -14.198039c -3.69  -3.97    -2.0000           4
iter: 167 16:19:51   -14.198040c -4.47  -4.46c   -2.0000           1
iter: 168 16:20:05   -14.197962c -1.96  -3.84    -2.0000           6
iter: 169 16:20:19   -14.198040c -4.29  -4.15c   -2.0000           6
iter: 170 16:20:21   -14.198038c -3.22  -4.47c   -2.0000           1
iter: 171 16:20:31   -14.198038c -3.41  -4.16c   -2.0000           4
iter: 172 16:20:34   -14.198040c -4.84  -4.51c   -2.0000           1
iter: 173 16:20:43   -14.198037c -3.01  -3.78    -2.0000           4
iter: 174 16:20:53   -14.198041c -4.47  -3.99    -2.0000           4
iter: 175 16:20:56   -14.198040c -3.86  -4.84c   -2.0000           1
iter: 176 16:20:58   -14.198040c -4.47  -4.98c   -2.0000           1
iter: 177 16:21:08   -14.198040c -4.43  -4.15c   -2.0000           4
iter: 178 16:21:15   -14.198041c -4.87  -4.78c   -2.0000           3
iter: 179 16:21:25   -14.198039c -3.61  -4.71c   -2.0000           4
iter: 180 16:21:36   -14.198041c -4.59  -1.66    -2.0000           5
iter: 181 16:21:41   -14.198040c -3.64  -4.81c   -2.0000           2
iter: 182 16:21:44   -14.198041c -4.63  -4.99c   -2.0000           1
iter: 183 16:21:49   -14.198041c -5.37  -4.69c   -2.0000           2
iter: 184 16:21:52   -14.198041c -5.37  -5.25c   -2.0000           1
iter: 185 16:21:55   -14.198041c -5.33  -5.50c   -2.0000           1
iter: 186 16:21:58   -14.198041c -5.24  -5.40c   -2.0000           1
iter: 187 16:22:01   -14.198041c -5.34  -5.54c   -2.0000           1
iter: 188 16:22:03   -14.198041c -5.81  -5.76c   -2.0000           1
iter: 189 16:22:06   -14.198041c -5.81  -5.54c   -2.0000           1
iter: 190 16:22:09   -14.198041c -5.30  -5.44c   -2.0000           1
iter: 191 16:22:12   -14.198041c -5.67  -5.80c   -2.0000           1
iter: 192 16:22:15   -14.198041c -5.52  -5.69c   -2.0000           1
iter: 193 16:22:18   -14.198041c -5.48  -5.59c   -2.0000           1
iter: 194 16:22:21   -14.198041c -5.03  -5.11c   -2.0000           1
iter: 195 16:22:24   -14.198041c -5.26  -5.01c   -2.0000           1
iter: 196 16:22:33   -14.198040c -4.64  -4.29c   -2.0000           4
iter: 197 16:22:36   -14.198041c -4.94  -4.76c   -2.0000           1
iter: 198 16:22:48   -14.198022c -2.45  -4.57c   -2.0000           5
iter: 199 16:22:59   -14.198039c -3.15  -4.54c   -2.0000           5
iter: 200 16:23:11   -14.198014c -2.04  -4.82c   -2.0000           5
iter: 201 16:23:20   -14.198041c -5.11  -4.08c   -2.0000           4
iter: 202 16:23:23   -14.198041c -6.01c -6.08c   -2.0000           1

Occupied states converged after 645 e/g evaluations
Unoccupied states are not converged.

Converged after 202 iterations.

Dipole moment: (-0.391031, -0.226822, 0.333770) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.493923)
   1 H  ( 0.000000,  0.000000, -0.006506)
   2 H  ( 0.000000,  0.000000, -0.006467)
   3 H  ( 0.000000,  0.000000, -0.000075)

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

Kinetic:        +18.316023
Potential:      -17.618613
External:        +0.000000
XC:             -15.145185
Entropy (-ST):   +0.000000
Local:           +0.249734
SIC:             +0.000000
--------------------------
Free energy:    -14.198041
Extrapolated:   -14.198041

Spin contamination: 0.020944 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.45246    1.00000    -27.75216    1.00000
    1    -16.39286    1.00000    -16.86035    1.00000
    2    -16.05407    1.00000    -16.73787    1.00000
    3     -9.73274    0.00000    -13.99548    1.00000
    4     -0.63165    0.00000     -1.90027    0.00000
    5      1.26379    0.00000     -1.55510    1.00000
    6      1.45506    0.00000      6.18534    0.00000
    7      7.02509    0.00000      6.77459    0.00000
    8      7.07073    0.00000      7.48462    0.00000
    9     10.95226    0.00000      8.99131    0.00000
   10     11.10883    0.00000     10.43504    0.00000
   11     15.27854    0.00000     14.84407    0.00000
   12     15.36545    0.00000     15.05932    0.00000
   13     16.28035    0.00000     15.86870    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.043     0.043   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.999     0.003   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.251     0.251   0.0% |
 Hartree integrate/restrict:                 0.031     0.031   0.0% |
 Poisson:                                    0.219     0.008   0.0% |
  Communicate from 1D:                       0.067     0.067   0.0% |
  Communicate from 2D:                       0.058     0.058   0.0% |
  Communicate to 1D:                         0.025     0.025   0.0% |
  Communicate to 2D:                         0.033     0.033   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.019     0.019   0.0% |
 XC 3D grid:                                 1.489     1.489   0.1% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2359.724     1.315   0.1% |
 Apply hamiltonian:                          0.213     0.213   0.0% |
 Density:                                    0.039     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.034     0.034   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                2355.508    22.322   0.9% |
  Get Search Direction:                     98.055    98.055   4.1% |-|
  Inner loop:                             2228.930    45.492   1.9% ||
   Energy and gradients:                   236.882     7.483   0.3% |
    Unitary gradients:                       9.995     9.995   0.4% |
    e/g grid calculations:                 219.403     7.091   0.3% |
     Apply hamiltonian:                    212.312   212.312   9.0% |---|
   Unitary matrix:                           0.550     0.550   0.0% |
   Update Kohn-Sham energy:               1946.005     0.041   0.0% |
    Density:                                41.470     0.026   0.0% |
     Atomic density matrices:                2.862     2.862   0.1% |
     Mix:                                   33.799    33.799   1.4% ||
     Multipole moments:                      0.138     0.138   0.0% |
     Pseudo density:                         4.644     4.623   0.2% |
      Symmetrize density:                    0.022     0.022   0.0% |
    Hamiltonian:                          1904.494     2.510   0.1% |
     Atomic:                                 0.328     0.324   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.349     0.349   0.0% |
     Communicate:                          124.242   124.242   5.2% |-|
     Hartree integrate/restrict:            35.819    35.819   1.5% ||
     New Kinetic Energy:                    12.258    12.258   0.5% |
     Poisson:                              188.718     6.056   0.3% |
      Communicate from 1D:                  49.320    49.320   2.1% ||
      Communicate from 2D:                  44.070    44.070   1.9% ||
      Communicate to 1D:                    25.768    25.768   1.1% |
      Communicate to 2D:                    36.951    36.951   1.6% ||
      FFT 1D:                               10.246    10.246   0.4% |
      FFT 2D:                               16.308    16.308   0.7% |
     XC 3D grid:                          1536.386  1536.386  64.9% |-------------------------|
     vbar:                                   3.884     3.884   0.2% |
  Orthonormalize:                            6.200     0.081   0.0% |
   calc_s_matrix:                            0.913     0.913   0.0% |
   inverse-cholesky:                         0.739     0.739   0.0% |
   projections:                              0.056     0.056   0.0% |
   rotate_psi_s:                             4.412     4.412   0.2% |
 Hamiltonian:                                1.887     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:                               0.119     0.119   0.0% |
  Hartree integrate/restrict:                0.046     0.046   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.183     0.006   0.0% |
   Communicate from 1D:                      0.034     0.034   0.0% |
   Communicate from 2D:                      0.057     0.057   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.034     0.034   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.016     0.016   0.0% |
  XC 3D grid:                                1.519     1.519   0.1% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.034     0.000   0.0% |
  Orthonormalize:                            0.034     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.022     0.022   0.0% |
 Subspace diag:                              0.728     0.001   0.0% |
  calc_h_matrix:                             0.654     0.023   0.0% |
   Apply hamiltonian:                        0.632     0.632   0.0% |
  diagonalize:                               0.006     0.006   0.0% |
  rotate_psi:                                0.067     0.067   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.871     4.871   0.2% |
-------------------------------------------------------------------
Total:                                              2366.638 100.0%

Memory usage: 587.38 MiB
Date: Mon Oct  2 16:23:27 2023
