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

User:   aes38@compute-12
Date:   Tue Sep 26 16:50:38 2023
Arch:   x86_64
Pid:    1068184
CWD:    /users/home/aes38/Rydberg/new/ammonia/spinmixing/fromsic
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

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

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

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

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

Densities:
  Coarse grid: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 192.03 MiB
  Calculator: 54.16 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 27.76 MiB
      Arrays psit_nG: 23.55 MiB
      Eigensolver: 4.21 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

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

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 265.01 MiB
  Calculator: 54.16 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 27.76 MiB
      Arrays psit_nG: 23.55 MiB
      Eigensolver: 4.21 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

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

... initialized

Initializing position-dependent things.

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

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 16:52:13    -7.728693  +0.54  -0.81    -2.0000           1
iter:   2 16:52:45   -11.876777  -0.20  -4.02c   -2.0000           6
iter:   3 16:52:57   -11.936076  -0.87  -3.51    -2.0000          10
iter:   4 16:53:06   -11.936572  -0.35  -4.26c   -2.0000           7
iter:   5 16:53:17   -11.943201  -0.65  -3.49    -2.0000           9
iter:   6 16:53:31   -11.940669  +0.25  -3.05    -2.0000          12
iter:   7 16:53:42   -11.941339c +0.28  -3.01    -2.0000           9
iter:   8 16:53:50   -11.947150  -0.44  -3.56    -2.0000           6
iter:   9 16:53:59   -11.948633  -0.92  -3.01    -2.0000           7
iter:  10 16:54:06   -11.949026c -1.27  -3.70    -2.0000           6
iter:  11 16:54:14   -11.949329c -2.14  -3.65    -2.0000           6
iter:  12 16:54:26   -11.949214c -1.21  -3.10    -2.0000          10
iter:  13 16:54:39   -11.949456c -2.66  -3.88    -2.0000          11
iter:  14 16:54:47   -11.949474c -2.53  -3.30    -2.0000           6
iter:  15 16:54:53   -11.949495c -3.15  -2.72    -2.0000           5
iter:  16 16:54:56   -11.949502c -2.92  -3.91    -2.0000           1
iter:  17 16:55:04   -11.949414c -1.57  -3.02    -2.0000           6
iter:  18 16:55:11   -11.949513c -3.01  -2.78    -2.0000           5
iter:  19 16:55:13   -11.949517c -4.15  -4.60c   -2.0000           1
iter:  20 16:55:20   -11.949516c -3.67  -3.25    -2.0000           5
iter:  21 16:55:22   -11.949518c -4.14  -4.75c   -2.0000           1
iter:  22 16:56:26   -11.953438c -0.69  -2.00    -2.0000          60
iter:  23 16:56:50   -11.980772  -1.29  -3.68    -2.0000           8
iter:  24 16:56:59   -11.984758  +0.34  -3.80    -2.0000           8
iter:  25 16:57:08   -11.923550  +1.36  -3.03    -2.0000           7
iter:  26 16:57:17   -11.989949  +0.13  -3.77    -2.0000           7
iter:  27 16:57:26   -11.994615  -0.62  -3.68    -2.0000           7
iter:  28 16:57:32   -11.992874  +0.10  -4.14c   -2.0000           5
iter:  29 16:57:42   -11.996312c -0.42  -4.19c   -2.0000           8
iter:  30 16:57:52   -11.994950c -0.09  -4.62c   -2.0000           8
iter:  31 16:58:05   -11.997230c -0.63  -3.58    -2.0000          11
iter:  32 16:58:14   -11.997914c -1.99  -4.32c   -2.0000           7
iter:  33 16:58:19   -11.997944c -1.79  -4.52c   -2.0000           3
iter:  34 16:58:26   -11.997968c -1.73  -3.45    -2.0000           6
iter:  35 16:58:35   -11.997384c -0.68  -3.77    -2.0000           7
iter:  36 16:58:44   -11.998033c -2.65  -3.71    -2.0000           7
iter:  37 16:58:47   -11.998044c -4.08  -4.41c   -2.0000           1
iter:  38 16:58:54   -11.998044c -2.71  -4.32c   -2.0000           6
iter:  39 16:59:02   -11.998018c -1.98  -4.31c   -2.0000           6
iter:  40 16:59:05   -11.998050c -2.96  -4.58c   -2.0000           1
iter:  41 16:59:07   -11.998053c -3.37  -4.37c   -2.0000           1
iter:  42 16:59:10   -11.998054c -3.18  -4.46c   -2.0000           1
iter:  43 16:59:12   -11.998028c -2.02  -4.19c   -2.0000           1
iter:  44 16:59:15   -11.998056c -4.04  -4.96c   -2.0000           1
iter:  45 16:59:18   -11.998056c -5.50  -5.20c   -2.0000           1
iter:  46 16:59:20   -11.998056c -4.13  -4.76c   -2.0000           1
iter:  47 16:59:23   -11.998055c -3.46  -4.80c   -2.0000           1
iter:  48 16:59:25   -11.998056c -4.46  -5.05c   -2.0000           1
iter:  49 16:59:28   -11.998057c -5.08  -5.34c   -2.0000           1
iter:  50 16:59:30   -11.998057c -4.66  -5.11c   -2.0000           1
iter:  51 16:59:33   -11.998056c -3.98  -4.93c   -2.0000           1
iter:  52 16:59:35   -11.998057c -4.31  -5.04c   -2.0000           1
iter:  53 16:59:38   -11.998057c -5.52  -5.75c   -2.0000           1
iter:  54 16:59:41   -11.998057c -5.22  -5.70c   -2.0000           1
iter:  55 16:59:43   -11.998057c -4.70  -5.16c   -2.0000           1
iter:  56 16:59:46   -11.998056c -3.97  -5.00c   -2.0000           1
iter:  57 16:59:48   -11.998057c -4.83  -5.20c   -2.0000           1
iter:  58 16:59:51   -11.998057c -5.09  -4.97c   -2.0000           1
iter:  59 16:59:59   -11.998056c -4.15  -3.46    -2.0000           6
iter:  60 17:00:01   -11.998056c -4.54  -5.21c   -2.0000           1
iter:  61 17:00:04   -11.998055c -3.28  -4.29c   -2.0000           1
iter:  62 17:00:11   -11.998052c -2.93  -4.02c   -2.0000           5
iter:  63 17:00:13   -11.998056c -4.17  -4.25c   -2.0000           1
iter:  64 17:00:22   -11.998047c -2.54  -4.12c   -2.0000           7
iter:  65 17:00:25   -11.998058c -4.11  -4.12c   -2.0000           1
iter:  66 17:00:33   -11.998049c -3.03  -4.24c   -2.0000           7
iter:  67 17:00:41   -11.998056c -4.66  -3.41    -2.0000           6
iter:  68 17:00:45   -11.998056c -3.76  -4.16c   -2.0000           2
iter:  69 17:00:52   -11.998050c -2.72  -4.24c   -2.0000           6
iter:  70 17:00:55   -11.998057c -4.57  -4.50c   -2.0000           1
iter:  71 17:01:04   -11.998054c -3.53  -4.38c   -2.0000           7
iter:  72 17:01:06   -11.998057c -4.25  -4.16c   -2.0000           1
iter:  73 17:01:15   -11.998039c -2.49  -4.18c   -2.0000           7
iter:  74 17:01:24   -11.998056c -3.85  -4.31c   -2.0000           7
iter:  75 17:01:26   -11.998054c -3.05  -4.43c   -2.0000           1
iter:  76 17:01:29   -11.998056c -3.70  -4.30c   -2.0000           1
iter:  77 17:01:37   -11.998054c -3.39  -4.12c   -2.0000           6
iter:  78 17:01:39   -11.998055c -3.63  -4.49c   -2.0000           1
iter:  79 17:01:49   -11.997973c -1.59  -3.64    -2.0000           8
iter:  80 17:01:58   -11.998055c -3.33  -4.08c   -2.0000           7
iter:  81 17:02:00   -11.998056c -3.48  -4.79c   -2.0000           1
iter:  82 17:02:03   -11.998056c -4.57  -5.27c   -2.0000           1
iter:  83 17:02:06   -11.998057c -5.14  -4.84c   -2.0000           1
iter:  84 17:02:08   -11.998057c -5.06  -4.94c   -2.0000           1
iter:  85 17:02:11   -11.998056c -4.24  -4.72c   -2.0000           1
iter:  86 17:02:13   -11.998057c -5.04  -4.62c   -2.0000           1
iter:  87 17:02:17   -11.998056c -4.94  -3.78    -2.0000           2
iter:  88 17:02:26   -11.997992c -1.65  -4.03c   -2.0000           7
iter:  89 17:02:34   -11.998056c -4.96  -3.95    -2.0000           7
iter:  90 17:02:37   -11.998056c -4.39  -4.89c   -2.0000           1
iter:  91 17:02:45   -11.998045c -2.51  -4.36c   -2.0000           6
iter:  92 17:02:51   -11.998056c -3.80  -3.60    -2.0000           5
iter:  93 17:02:54   -11.998056c -3.55  -4.69c   -2.0000           1
iter:  94 17:02:57   -11.998056c -4.52  -5.12c   -2.0000           1
iter:  95 17:03:00   -11.998056c -5.66  -4.27c   -2.0000           2
iter:  96 17:03:03   -11.998056c -5.54  -5.09c   -2.0000           1
iter:  97 17:03:05   -11.998056c -4.39  -4.77c   -2.0000           1
iter:  98 17:03:08   -11.998056c -4.51  -5.42c   -2.0000           1
iter:  99 17:03:10   -11.998056c -5.84  -5.49c   -2.0000           1
iter: 100 17:03:13   -11.998056c -6.84c -6.11c   -2.0000           1

Occupied states converged after 277 e/g evaluations
Unoccupied states are not converged.

Converged after 100 iterations.

Dipole moment: (-0.299887, 0.171069, 0.323751) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.487498)
   1 H  ( 0.000000,  0.000000, -0.002255)
   2 H  ( 0.000000,  0.000000, -0.010679)
   3 H  ( 0.000000,  0.000000, -0.002247)

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

Kinetic:        +17.819405
Potential:      -17.322316
External:        +0.000000
XC:             -12.744972
Entropy (-ST):   +0.000000
Local:           +0.249827
SIC:             +0.000000
--------------------------
Free energy:    -11.998056
Extrapolated:   -11.998056

Spin contamination: 0.015847 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.96479    1.00000    -27.19744    1.00000
    1    -16.20244    1.00000    -16.70809    1.00000
    2    -15.81346    1.00000    -16.51823    1.00000
    3    -10.21317    0.00000    -13.78039    1.00000
    4     -2.14612    0.00000     -3.02084    0.00000
    5     -0.48002    0.00000     -1.60817    1.00000
    6      0.08474    0.00000     -1.30439    0.00000
    7      0.21991    0.00000     -0.78122    0.00000
    8      0.46482    0.00000     -0.49843    0.00000
    9      0.48603    0.00000     -0.27494    0.00000
   10      0.63104    0.00000     -0.24165    0.00000
   11      0.72046    0.00000     -0.04436    0.00000
   12      0.76747    0.00000      0.07431    0.00000
   13      0.82859    0.00000      0.14461    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.048     0.048   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.784     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:                                0.068     0.068   0.0% |
 Hartree integrate/restrict:                 0.026     0.026   0.0% |
 Poisson:                                    0.184     0.008   0.0% |
  Communicate from 1D:                       0.058     0.058   0.0% |
  Communicate from 2D:                       0.029     0.029   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:                                    0.019     0.019   0.0% |
 XC 3D grid:                                 0.496     0.496   0.1% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 740.727     0.863   0.1% |
 Apply hamiltonian:                          0.091     0.091   0.0% |
 Density:                                    0.043     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.034     0.034   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.007     0.007   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 738.556    23.998   3.2% ||
  Get Search Direction:                    102.843   102.843  13.6% |----|
  Inner loop:                              604.806    56.464   7.4% |--|
   Energy and gradients:                    75.467     9.136   1.2% |
    Unitary gradients:                       9.930     9.930   1.3% ||
    e/g grid calculations:                  56.400     8.414   1.1% |
     Apply hamiltonian:                     47.986    47.986   6.3% |--|
   Unitary matrix:                           0.303     0.303   0.0% |
   Update Kohn-Sham energy:                472.572     0.028   0.0% |
    Density:                                26.350     0.015   0.0% |
     Atomic density matrices:                2.380     2.380   0.3% |
     Mix:                                   19.068    19.068   2.5% ||
     Multipole moments:                      0.072     0.072   0.0% |
     Pseudo density:                         4.816     4.800   0.6% |
      Symmetrize density:                    0.016     0.016   0.0% |
    Hamiltonian:                           446.193     1.363   0.2% |
     Atomic:                                 0.163     0.160   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.197     0.197   0.0% |
     Communicate:                           29.547    29.547   3.9% |-|
     Hartree integrate/restrict:            19.490    19.490   2.6% ||
     New Kinetic Energy:                    15.195    15.195   2.0% ||
     Poisson:                              104.693     3.553   0.5% |
      Communicate from 1D:                  25.494    25.494   3.4% ||
      Communicate from 2D:                  23.581    23.581   3.1% ||
      Communicate to 1D:                    14.269    14.269   1.9% ||
      Communicate to 2D:                    22.727    22.727   3.0% ||
      FFT 1D:                                5.865     5.865   0.8% |
      FFT 2D:                                9.205     9.205   1.2% |
     XC 3D grid:                           273.285   273.285  36.0% |-------------|
     vbar:                                   2.262     2.262   0.3% |
  Orthonormalize:                            6.909     0.044   0.0% |
   calc_s_matrix:                            0.808     0.808   0.1% |
   inverse-cholesky:                         0.512     0.512   0.1% |
   projections:                              0.029     0.029   0.0% |
   rotate_psi_s:                             5.517     5.517   0.7% |
 Hamiltonian:                                0.787     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:                               0.049     0.049   0.0% |
  Hartree integrate/restrict:                0.033     0.033   0.0% |
  New Kinetic Energy:                        0.027     0.027   0.0% |
  Poisson:                                   0.191     0.006   0.0% |
   Communicate from 1D:                      0.035     0.035   0.0% |
   Communicate from 2D:                      0.062     0.062   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:                                   0.017     0.017   0.0% |
  XC 3D grid:                                0.480     0.480   0.1% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.068     0.000   0.0% |
  Orthonormalize:                            0.068     0.000   0.0% |
   calc_s_matrix:                            0.008     0.008   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.054     0.054   0.0% |
 Subspace diag:                              0.319     0.001   0.0% |
  calc_h_matrix:                             0.202     0.029   0.0% |
   Apply hamiltonian:                        0.173     0.173   0.0% |
  diagonalize:                               0.007     0.007   0.0% |
  rotate_psi:                                0.109     0.109   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      17.108    17.108   2.3% ||
-------------------------------------------------------------------
Total:                                               758.667 100.0%

Memory usage: 790.20 MiB
Date: Tue Sep 26 17:03:17 2023
