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

User:   aes38@compute-6
Date:   Mon Oct  2 15:41:05 2023
Arch:   x86_64
Pid:    1676872
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:  /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: 191.18 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: 243.43 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 15:41:45    -7.117289  +0.90  -4.18c   -2.0000           7
iter:   2 15:42:05    -9.244307  +0.64  -4.95c   -2.0000           9
iter:   3 15:42:27   -10.661332  +1.11  -4.58c   -2.0000          10
iter:   4 15:42:50   -11.150761  +2.17  -4.73c   -2.0000          10
iter:   5 15:43:10   -10.116249  +2.80  -4.46c   -2.0000           9
iter:   6 15:43:33   -10.865979  +2.61  -4.45c   -2.0000          10
iter:   7 15:43:55   -11.462494  +1.75  -1.92    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   8 15:44:25   -12.997999  +0.83  -5.02c   -2.0000           6
iter:   9 15:44:43   -13.070814  +2.13  -4.01c   -2.0000           8
iter:  10 15:45:01   -13.058123  +2.11  -5.37c   -2.0000           8
iter:  11 15:45:17   -13.624545  +1.87  -4.84c   -2.0000           7
iter:  12 15:45:33   -13.919079  +1.46  -4.56c   -2.0000           7
iter:  13 15:45:47   -13.926525  +1.58  -4.60c   -2.0000           6
iter:  14 15:46:08   -14.015700  +1.36  -3.62    -2.0000           9
iter:  15 15:46:26   -12.825822  +2.57  -4.85c   -2.0000           8
iter:  16 15:46:48   -14.076585  +1.34  -4.85c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  17 15:47:36    -9.025930  +3.05  -4.91c   -2.0000          15
iter:  18 15:48:07   -12.156588  +1.32  -5.04c   -2.0000          14
iter:  19 15:48:34   -12.343155  +1.21  -3.85    -2.0000          12
iter:  20 15:49:06   -10.881732  +2.84  -4.82c   -2.0000          14
iter:  21 15:49:37   -11.924570  +2.44  -5.09c   -2.0000          14
iter:  22 15:50:19   -12.387389  +2.25  -4.56c   -2.0000          19
iter:  23 15:50:55   -12.367603  +2.35  -4.16c   -2.0000          16
iter:  24 15:51:39   -11.882139  +2.51  -4.15c   -2.0000          20
iter:  25 15:55:21   -12.107573  +2.27  -1.64    -2.0000         101
iter:  26 15:56:06   -12.664758  +1.56  -3.71    -2.0000          20
iter:  27 15:56:44   -12.735956  +1.61  -4.64c   -2.0000          17
iter:  28 15:57:29   -13.119835  +0.95  -4.23c   -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  29 15:58:07   -12.539229  +1.18  -3.21    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  30 15:58:32   -12.479169  +1.25  -0.98    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  31 15:58:58   -12.453637  +1.67  -0.94    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  32 15:59:23   -12.451600  +1.27  -0.98    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  33 15:59:59   -13.291166  +0.21  -4.51c   -2.0000           8
iter:  34 16:00:17   -13.217710  +1.46  -3.44    -2.0000           8
iter:  35 16:00:40   -12.874159  +2.15  -4.08c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  36 16:01:23   -12.354488  +2.04  -1.75    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  37 16:02:10   -13.608786  +0.51  -4.35c   -2.0000           8
iter:  38 16:02:33   -13.517505  +1.39  -3.90    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  39 16:03:11   -12.712674  +1.49  -4.22c   -2.0000           9
iter:  40 16:03:27   -12.129887  +2.49  -3.80    -2.0000           7
iter:  41 16:03:46   -12.710148  +1.79  -3.85    -2.0000           8
iter:  42 16:04:06   -12.706418  +2.02  -4.99c   -2.0000           9
iter:  43 16:04:25   -13.133394  +1.22  -4.31c   -2.0000           8
iter:  44 16:04:38   -13.199325  +0.65  -4.19c   -2.0000           6
iter:  45 16:04:59   -13.206065  +0.96  -4.28c   -2.0000           9
iter:  46 16:05:10   -13.193676  +1.15  -3.53    -2.0000           5
iter:  47 16:05:29   -13.087561  +1.71  -3.94    -2.0000           8
iter:  48 16:05:45   -13.229045  +0.91  -4.33c   -2.0000           7
iter:  49 16:06:03   -13.253140  +0.61  -4.18c   -2.0000           8
iter:  50 16:06:17   -13.267207  -0.19  -4.40c   -2.0000           6
iter:  51 16:06:31   -13.266533  +0.14  -4.87c   -2.0000           6
iter:  52 16:06:47   -13.266532c +0.26  -4.45c   -2.0000           7
iter:  53 16:07:01   -13.273098  -0.46  -3.75    -2.0000           6
iter:  54 16:07:19   -13.273904  -0.29  -4.94c   -2.0000           8
iter:  55 16:07:33   -13.271745c +0.13  -4.07c   -2.0000           6
iter:  56 16:07:46   -13.276488  -0.52  -4.59c   -2.0000           6
iter:  57 16:07:56   -13.276630  -0.35  -3.90    -2.0000           4
iter:  58 16:08:10   -13.277314c -0.42  -4.73c   -2.0000           6
iter:  59 16:08:24   -13.277979c -0.59  -3.92    -2.0000           6
iter:  60 16:08:38   -13.277828c -0.34  -4.46c   -2.0000           6
iter:  61 16:08:47   -13.278828c -0.53  -4.59c   -2.0000           4
iter:  62 16:08:59   -13.279606c -0.76  -4.33c   -2.0000           5
iter:  63 16:09:11   -13.279936c -0.73  -4.23c   -2.0000           5
iter:  64 16:09:20   -13.280122c -0.67  -3.95    -2.0000           4
iter:  65 16:09:27   -13.280420c -0.85  -4.51c   -2.0000           3
iter:  66 16:09:35   -13.280489c -0.70  -4.74c   -2.0000           3
iter:  67 16:09:46   -13.280890c -1.04  -4.74c   -2.0000           5
iter:  68 16:09:58   -13.281069c -1.13  -4.45c   -2.0000           5
iter:  69 16:10:08   -13.280781c -0.64  -4.83c   -2.0000           4
iter:  70 16:10:15   -13.280989c -0.99  -4.84c   -2.0000           3
iter:  71 16:10:22   -13.281252c -1.14  -4.60c   -2.0000           3
iter:  72 16:10:34   -13.281251c -1.12  -4.45c   -2.0000           5
iter:  73 16:10:45   -13.280954c -0.73  -4.71c   -2.0000           5
iter:  74 16:10:55   -13.281149c -0.96  -4.67c   -2.0000           4
iter:  75 16:11:07   -13.280809c -0.66  -4.26c   -2.0000           5
iter:  76 16:11:23   -13.280226c -0.58  -4.15c   -2.0000           7
iter:  77 16:11:39   -13.279996c -0.57  -4.69c   -2.0000           7
iter:  78 16:11:55   -13.277368c -0.16  -4.01c   -2.0000           7
iter:  79 16:12:11   -13.275285  -0.06  -4.38c   -2.0000           7
iter:  80 16:12:27   -13.270229  +0.19  -4.70c   -2.0000           7
iter:  81 16:12:45   -13.211005  +0.92  -4.41c   -2.0000           8
iter:  82 16:13:05   -13.124060  +1.22  -4.37c   -2.0000           9
iter:  83 16:13:22   -13.214682  +0.89  -3.55    -2.0000           7
iter:  84 16:13:40   -13.230675  +0.83  -4.26c   -2.0000           8
iter:  85 16:13:59   -13.156309  +1.22  -3.66    -2.0000           8
iter:  86 16:14:17   -12.991576  +1.57  -4.47c   -2.0000           8
iter:  87 16:14:33   -12.758035  +1.81  -4.49c   -2.0000           7
iter:  88 16:14:49   -12.407949  +2.04  -4.49c   -2.0000           7
iter:  89 16:15:05   -11.800108  +2.31  -4.30c   -2.0000           7
iter:  90 16:15:19   -10.585823  +2.62  -4.49c   -2.0000           6
iter:  91 16:15:33    -8.693967  +2.89  -3.92    -2.0000           6
iter:  92 16:15:49    -6.185863  +3.09  -4.47c   -2.0000           7
iter:  93 16:16:08    -3.036724  +3.25  -3.06    -2.0000           8
iter:  94 16:16:31     1.179525  +3.40  -4.55c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  95 16:20:44   -12.488998  +2.13  -1.72    -2.0000         101
iter:  96 16:21:11   -13.024500  +2.06  -4.60c   -2.0000          12
iter:  97 16:21:33   -13.381327  +1.61  -2.33    -2.0000          10
iter:  98 16:25:16   -13.616858  +1.22  -1.58    -2.0000         101
iter:  99 16:25:43   -13.626271  +1.59  -3.89    -2.0000          12
iter: 100 16:26:05   -13.714690  +1.52  -4.01c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 101 16:26:47   -12.813479  +1.80  -4.47c   -2.0000          12
iter: 102 16:27:07   -12.742239  +2.17  -5.21c   -2.0000           9
iter: 103 16:27:32   -13.043841  +1.98  -4.67c   -2.0000          11
iter: 104 16:27:54   -13.406746  +1.03  -4.36c   -2.0000          10
iter: 105 16:28:17   -13.395237  +1.41  -4.37c   -2.0000          10
iter: 106 16:28:42   -13.432376  +1.49  -4.91c   -2.0000          11
iter: 107 16:29:09   -12.454469  +2.57  -4.51c   -2.0000          12
iter: 108 16:29:47   -13.456748  +1.47  -4.72c   -2.0000          17
iter: 109 16:30:20   -13.624185  +0.53  -4.35c   -2.0000          15
iter: 110 16:30:41   -11.481063  +2.86  -4.57c   -2.0000           9
iter: 111 16:31:01   -12.554113  +2.55  -4.26c   -2.0000           9
iter: 112 16:31:30   -13.007274  +2.36  -4.00c   -2.0000          13
iter: 113 16:35:13   -13.744020  +0.97  -1.58    -2.0000         101
iter: 114 16:35:51   -13.406989  +2.03  -4.53c   -2.0000          17
iter: 115 16:36:22   -13.659583  +1.47  -3.95    -2.0000          14
iter: 116 16:36:56   -13.731694  +1.12  -3.80    -2.0000          15
iter: 117 16:37:18   -13.760842  +1.60  -1.64    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 118 16:38:10    -4.560765  +1.78  -4.85c   -2.0000          14
iter: 119 16:38:37    -4.746379  +2.89  -5.03c   -2.0000          12
iter: 120 16:39:00    -0.360946  +3.21  -3.33    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 121 16:39:25    -0.186732  +3.23  -0.78    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 122 16:39:50   -13.400152  +2.25  -0.73    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 123 16:40:37   -13.797294  +0.51  -4.35c   -2.0000           9
iter: 124 16:40:59   -13.914159  +1.13  -1.73    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 125 16:41:38   -13.613738  +1.72  -3.92    -2.0000          11
iter: 126 16:41:58   -13.780106  +0.14  -2.49    -2.0000           9
iter: 127 16:42:14   -13.784217  +0.32  -4.19c   -2.0000           7
iter: 128 16:42:37   -13.785768  +0.47  -4.11c   -2.0000          10
iter: 129 16:42:59   -13.779285  +0.84  -3.96    -2.0000          10
iter: 130 16:43:18   -13.559857  +1.82  -4.66c   -2.0000           8
iter: 131 16:43:45   -13.765563  +0.90  -3.97    -2.0000          12
iter: 132 16:44:05   -13.569903  +1.73  -3.75    -2.0000           9
iter: 133 16:44:28   -13.798111  +0.72  -3.54    -2.0000          10
iter: 134 16:44:50   -13.751701  +1.20  -3.46    -2.0000          10
iter: 135 16:45:13   -13.808742  +0.04  -3.37    -2.0000          10
iter: 136 16:45:36   -13.768375  +1.00  -3.67    -2.0000          10
iter: 137 16:45:54   -13.816445  -0.46  -3.47    -2.0000           8
iter: 138 16:46:14   -13.814154  +0.03  -3.33    -2.0000           9
iter: 139 16:46:33   -13.809080  +0.44  -4.56c   -2.0000           8
iter: 140 16:46:51   -13.785335  +0.98  -4.34c   -2.0000           8
iter: 141 16:47:15   -13.811564  +0.43  -3.27    -2.0000          11
iter: 142 16:47:33   -13.811594  +0.58  -4.04c   -2.0000           8
iter: 143 16:47:54   -13.825976  -0.78  -3.71    -2.0000           9
iter: 144 16:48:05   -13.826825  -1.52  -4.68c   -2.0000           5
iter: 145 16:48:21   -13.826224c -0.65  -4.54c   -2.0000           7
iter: 146 16:48:44   -13.825104c -0.25  -4.47c   -2.0000          10
iter: 147 16:49:00   -13.826730c -0.81  -4.34c   -2.0000           7
iter: 148 16:49:16   -13.827149c -0.88  -4.74c   -2.0000           7
iter: 149 16:49:28   -13.827467c -1.14  -4.15c   -2.0000           5
iter: 150 16:49:39   -13.827697c -1.32  -3.85    -2.0000           5
iter: 151 16:49:53   -13.827815c -1.87  -4.03c   -2.0000           6
iter: 152 16:50:05   -13.827856c -2.05  -4.45c   -2.0000           5
iter: 153 16:50:10   -13.827866c -2.09  -4.39c   -2.0000           2
iter: 154 16:50:21   -13.827794c -1.40  -3.78    -2.0000           5
iter: 155 16:50:33   -13.827923c -2.33  -4.44c   -2.0000           5
iter: 156 16:50:45   -13.827931c -2.37  -4.27c   -2.0000           5
iter: 157 16:50:50   -13.827939c -2.50  -4.57c   -2.0000           2
iter: 158 16:50:59   -13.827936c -1.94  -4.36c   -2.0000           4
iter: 159 16:51:04   -13.827954c -2.83  -4.69c   -2.0000           2
iter: 160 16:51:14   -13.827950c -2.61  -3.71    -2.0000           4
iter: 161 16:51:19   -13.827951c -2.89  -4.93c   -2.0000           2
iter: 162 16:51:28   -13.827964c -2.29  -3.78    -2.0000           4
iter: 163 16:51:33   -13.827963c -2.90  -4.67c   -2.0000           2
iter: 164 16:51:38   -13.827966c -3.05  -4.80c   -2.0000           2
iter: 165 16:51:48   -13.827966c -2.73  -3.83    -2.0000           4
iter: 166 16:51:53   -13.827969c -2.83  -4.76c   -2.0000           2
iter: 167 16:51:58   -13.827971c -3.30  -4.63c   -2.0000           2
iter: 168 16:52:07   -13.827967c -3.20  -3.67    -2.0000           4
iter: 169 16:52:13   -13.827976c -3.13  -4.73c   -2.0000           2
iter: 170 16:52:18   -13.827978c -3.60  -4.65c   -2.0000           2
iter: 171 16:52:21   -13.827980c -3.69  -4.69c   -2.0000           1
iter: 172 16:52:30   -13.827976c -3.47  -4.11c   -2.0000           4
iter: 173 16:52:35   -13.827974c -3.51  -4.74c   -2.0000           2
iter: 174 16:52:40   -13.827974c -3.55  -4.45c   -2.0000           2
iter: 175 16:52:45   -13.827972c -3.68  -4.45c   -2.0000           2
iter: 176 16:52:50   -13.827977c -4.04  -4.51c   -2.0000           2
iter: 177 16:52:53   -13.827980c -3.68  -4.81c   -2.0000           1
iter: 178 16:52:56   -13.827980c -4.18  -4.88c   -2.0000           1
iter: 179 16:52:59   -13.827980c -4.32  -5.05c   -2.0000           1
iter: 180 16:53:04   -13.827976c -3.71  -4.62c   -2.0000           2
iter: 181 16:53:07   -13.827978c -4.08  -5.18c   -2.0000           1
iter: 182 16:53:10   -13.827979c -4.56  -5.51c   -2.0000           1
iter: 183 16:53:13   -13.827979c -4.45  -5.02c   -2.0000           1
iter: 184 16:53:16   -13.827979c -4.28  -5.09c   -2.0000           1
iter: 185 16:53:19   -13.827979c -4.13  -4.98c   -2.0000           1
iter: 186 16:53:21   -13.827979c -4.34  -5.15c   -2.0000           1
iter: 187 16:53:24   -13.827980c -4.51  -5.22c   -2.0000           1
iter: 188 16:53:27   -13.827979c -4.39  -4.93c   -2.0000           1
iter: 189 16:53:30   -13.827980c -4.05  -4.84c   -2.0000           1
iter: 190 16:53:33   -13.827979c -4.27  -4.98c   -2.0000           1
iter: 191 16:53:36   -13.827979c -4.44  -5.09c   -2.0000           1
iter: 192 16:53:39   -13.827980c -4.29  -4.88c   -2.0000           1
iter: 193 16:53:42   -13.827979c -3.94  -4.86c   -2.0000           1
iter: 194 16:53:45   -13.827981c -4.47  -5.38c   -2.0000           1
iter: 195 16:53:48   -13.827981c -4.60  -5.18c   -2.0000           1
iter: 196 16:53:51   -13.827981c -4.52  -5.16c   -2.0000           1
iter: 197 16:53:54   -13.827980c -4.14  -4.88c   -2.0000           1
iter: 198 16:53:59   -13.827980c -4.49  -4.49c   -2.0000           2
iter: 199 16:54:02   -13.827981c -4.58  -5.48c   -2.0000           1
iter: 200 16:54:05   -13.827981c -4.70  -5.24c   -2.0000           1
iter: 201 16:54:08   -13.827981c -4.34  -5.03c   -2.0000           1
iter: 202 16:54:10   -13.827981c -4.55  -4.95c   -2.0000           1
iter: 203 16:54:13   -13.827980c -4.49  -4.87c   -2.0000           1
iter: 204 16:54:16   -13.827980c -4.05  -4.74c   -2.0000           1
iter: 205 16:54:19   -13.827980c -4.47  -5.09c   -2.0000           1
iter: 206 16:54:22   -13.827981c -4.51  -5.14c   -2.0000           1
iter: 207 16:54:27   -13.827980c -4.26  -4.48c   -2.0000           2
iter: 208 16:54:30   -13.827981c -4.74  -5.44c   -2.0000           1
iter: 209 16:54:33   -13.827981c -4.95  -5.50c   -2.0000           1
iter: 210 16:54:36   -13.827981c -4.86  -5.26c   -2.0000           1
iter: 211 16:54:39   -13.827981c -4.12  -4.97c   -2.0000           1
iter: 212 16:54:42   -13.827981c -4.46  -5.37c   -2.0000           1
iter: 213 16:54:45   -13.827981c -4.38  -5.20c   -2.0000           1
iter: 214 16:54:47   -13.827981c -4.34  -4.99c   -2.0000           1
iter: 215 16:54:50   -13.827980c -3.77  -4.75c   -2.0000           1
iter: 216 16:54:55   -13.827980c -4.35  -4.45c   -2.0000           2
iter: 217 16:54:58   -13.827980c -4.50  -5.08c   -2.0000           1
iter: 218 16:55:01   -13.827980c -4.27  -4.86c   -2.0000           1
iter: 219 16:55:11   -13.827980c -3.64  -3.92    -2.0000           4
iter: 220 16:55:14   -13.827980c -4.45  -4.84c   -2.0000           1
iter: 221 16:55:27   -13.827973c -3.06  -4.34c   -2.0000           6
iter: 222 16:55:39   -13.827980c -3.86  -3.95    -2.0000           5
iter: 223 16:55:44   -13.827981c -3.53  -4.56c   -2.0000           2
iter: 224 16:55:47   -13.827981c -4.96  -5.24c   -2.0000           1
iter: 225 16:55:50   -13.827981c -4.96  -5.20c   -2.0000           1
iter: 226 16:55:53   -13.827980c -3.79  -4.63c   -2.0000           1
iter: 227 16:55:58   -13.827978c -3.45  -4.56c   -2.0000           2
iter: 228 16:56:03   -13.827979c -3.78  -4.44c   -2.0000           2
iter: 229 16:56:14   -13.827978c -3.78  -4.07c   -2.0000           5
iter: 230 16:56:19   -13.827978c -2.66  -4.52c   -2.0000           2
iter: 231 16:56:31   -13.827968c -2.09  -3.85    -2.0000           5
iter: 232 16:56:43   -13.827975c -2.91  -4.26c   -2.0000           5
iter: 233 16:56:48   -13.827982c -3.77  -4.33c   -2.0000           2
iter: 234 16:56:59   -13.827978c -3.22  -4.37c   -2.0000           5
iter: 235 16:57:09   -13.827980c -4.14  -3.78    -2.0000           4
iter: 236 16:57:20   -13.827980c -3.09  -3.96    -2.0000           5
iter: 237 16:57:30   -13.827977c -2.75  -4.45c   -2.0000           4
iter: 238 16:57:35   -13.827980c -3.88  -4.31c   -2.0000           2
iter: 239 16:57:46   -13.827971c -2.95  -3.97    -2.0000           5
iter: 240 16:57:58   -13.827979c -3.80  -4.05c   -2.0000           5
iter: 241 16:58:10   -13.827982c -2.83  -4.48c   -2.0000           5
iter: 242 16:58:19   -13.827975c -3.34  -3.88    -2.0000           4
iter: 243 16:58:22   -13.827981c -4.30  -4.80c   -2.0000           1
iter: 244 16:58:27   -13.827982c -4.52  -4.59c   -2.0000           2
iter: 245 16:58:30   -13.827982c -5.02  -4.66c   -2.0000           1
iter: 246 16:58:35   -13.827981c -4.61  -4.40c   -2.0000           2
iter: 247 16:58:38   -13.827980c -4.62  -5.06c   -2.0000           1
iter: 248 16:58:43   -13.827978c -4.29  -4.47c   -2.0000           2
iter: 249 16:58:49   -13.827980c -3.93  -4.58c   -2.0000           2
iter: 250 16:58:54   -13.827978c -2.92  -4.64c   -2.0000           2
iter: 251 16:58:57   -13.827980c -4.32  -4.88c   -2.0000           1
iter: 252 16:58:59   -13.827981c -5.35  -5.50c   -2.0000           1
iter: 253 16:59:02   -13.827981c -4.77  -5.06c   -2.0000           1
iter: 254 16:59:05   -13.827981c -4.87  -5.23c   -2.0000           1
iter: 255 16:59:08   -13.827979c -4.73  -5.02c   -2.0000           1
iter: 256 16:59:11   -13.827981c -5.42  -5.61c   -2.0000           1
iter: 257 16:59:14   -13.827981c -5.66  -5.67c   -2.0000           1
iter: 258 16:59:17   -13.827981c -5.19  -5.15c   -2.0000           1
iter: 259 16:59:20   -13.827982c -4.30  -5.13c   -2.0000           1
iter: 260 16:59:23   -13.827981c -5.54  -5.81c   -2.0000           1
iter: 261 16:59:26   -13.827981c -6.03c -5.73c   -2.0000           1

Occupied states converged after 461 e/g evaluations
Unoccupied states are not converged.

Converged after 261 iterations.

Dipole moment: (0.000104, -0.000690, -0.339230) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.468071)
   1 H  ( 0.000000,  0.000000, -0.001034)
   2 H  ( 0.000000,  0.000000, -0.001013)
   3 H  ( 0.000000,  0.000000, -0.001013)

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

Kinetic:        +15.772637
Potential:      -15.750350
External:        +0.000000
XC:             -14.098169
Entropy (-ST):   +0.000000
Local:           +0.247902
SIC:             +0.000000
--------------------------
Free energy:    -13.827981
Extrapolated:   -13.827981

Spin contamination: 0.025033 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.53316    1.00000    -28.74438    1.00000
    1    -17.33249    1.00000    -17.77615    1.00000
    2    -17.33058    1.00000    -17.77578    1.00000
    3    -10.49195    0.00000    -14.83282    1.00000
    4     -1.48031    0.00000     -1.98612    0.00000
    5      0.53506    0.00000     -1.52516    1.00000
    6      0.54592    0.00000     -1.23425    0.00000
    7      6.22890    0.00000     -1.18696    0.00000
    8      6.23326    0.00000      5.65556    0.00000
    9     10.03578    0.00000      9.40706    0.00000
   10     10.39976    0.00000     12.15496    0.00000
   11     14.53847    0.00000     14.64506    0.00000
   12     14.58756    0.00000     15.10863    0.00000
   13     15.55191    0.00000     54.45488    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.044     0.044   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.997     0.001   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:                                0.257     0.257   0.0% |
 Hartree integrate/restrict:                 0.031     0.031   0.0% |
 Poisson:                                    0.213     0.007   0.0% |
  Communicate from 1D:                       0.066     0.066   0.0% |
  Communicate from 2D:                       0.056     0.056   0.0% |
  Communicate to 1D:                         0.026     0.026   0.0% |
  Communicate to 2D:                         0.031     0.031   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.018     0.018   0.0% |
 XC 3D grid:                                 1.488     1.488   0.0% |
 vbar:                                       0.007     0.007   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4696.974     2.381   0.1% |
 Apply hamiltonian:                          0.215     0.215   0.0% |
 Density:                                    0.040     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:                4688.292    29.697   0.6% |
  Get Search Direction:                    122.798   122.798   2.6% ||
  Inner loop:                             4527.747    82.226   1.7% ||
   Energy and gradients:                   482.468    14.830   0.3% |
    Unitary gradients:                      20.441    20.441   0.4% |
    e/g grid calculations:                 447.197    14.543   0.3% |
     Apply hamiltonian:                    432.654   432.654   9.2% |---|
   Unitary matrix:                           1.016     1.016   0.0% |
   Update Kohn-Sham energy:               3962.038     0.082   0.0% |
    Density:                                84.158     0.058   0.0% |
     Atomic density matrices:                5.911     5.911   0.1% |
     Mix:                                   68.742    68.742   1.5% ||
     Multipole moments:                      0.322     0.322   0.0% |
     Pseudo density:                         9.125     9.078   0.2% |
      Symmetrize density:                    0.047     0.047   0.0% |
    Hamiltonian:                          3877.797     5.025   0.1% |
     Atomic:                                 0.616     0.607   0.0% |
      XC Correction:                         0.009     0.009   0.0% |
     Calculate atomic Hamiltonians:          0.696     0.696   0.0% |
     Communicate:                          250.093   250.093   5.3% |-|
     Hartree integrate/restrict:            73.309    73.309   1.6% ||
     New Kinetic Energy:                    24.872    24.872   0.5% |
     Poisson:                              390.240    12.396   0.3% |
      Communicate from 1D:                  91.707    91.707   1.9% ||
      Communicate from 2D:                  99.239    99.239   2.1% ||
      Communicate to 1D:                    51.356    51.356   1.1% |
      Communicate to 2D:                    81.518    81.518   1.7% ||
      FFT 1D:                               20.983    20.983   0.4% |
      FFT 2D:                               33.041    33.041   0.7% |
     XC 3D grid:                          3124.874  3124.874  66.4% |--------------------------|
     vbar:                                   8.071     8.071   0.2% |
  Orthonormalize:                            8.050     0.101   0.0% |
   calc_s_matrix:                            1.186     1.186   0.0% |
   inverse-cholesky:                         1.014     1.014   0.0% |
   projections:                              0.067     0.067   0.0% |
   rotate_psi_s:                             5.682     5.682   0.1% |
 Hamiltonian:                                1.891     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:                               0.118     0.118   0.0% |
  Hartree integrate/restrict:                0.049     0.049   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.186     0.006   0.0% |
   Communicate from 1D:                      0.035     0.035   0.0% |
   Communicate from 2D:                      0.060     0.060   0.0% |
   Communicate to 1D:                        0.025     0.025   0.0% |
   Communicate to 2D:                        0.035     0.035   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   0.0% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.036     0.000   0.0% |
  Orthonormalize:                            0.036     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.026     0.026   0.0% |
 Subspace diag:                              4.120     0.004   0.0% |
  calc_h_matrix:                             3.700     0.129   0.0% |
   Apply hamiltonian:                        3.571     3.571   0.1% |
  diagonalize:                               0.031     0.031   0.0% |
  rotate_psi:                                0.385     0.385   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.860     4.860   0.1% |
-------------------------------------------------------------------
Total:                                              4703.876 100.0%

Memory usage: 701.81 MiB
Date: Mon Oct  2 16:59:29 2023
