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

User:   aes38@compute-35
Date:   Mon Aug 21 10:31:40 2023
Arch:   x86_64
Pid:    645760
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
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: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: 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: 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 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: 335.86 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                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: 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.)

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: 335.86 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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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    /         |                                                    |  
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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
                         energy  eigst   dens
iter:   1 10:34:29   -10.640364  +0.66  -4.64c   -2.0000
iter:   2 10:35:27   -11.278532  -0.13  -4.10c   -2.0000
iter:   3 10:36:32   -11.383447  -0.54  -4.27c   -2.0000
iter:   4 10:37:37   -11.539425  +0.03  -4.52c   -2.0000
iter:   5 10:38:56   -11.624665  +0.73  -4.69c   -2.0000
iter:   6 10:39:53   -11.764993  +1.16  -4.18c   -2.0000
iter:   7 10:41:04   -11.588778  +2.12  -4.50c   -2.0000
iter:   8 10:42:09   -11.682291  +2.04  -4.23c   -2.0000
iter:   9 10:43:07   -11.982442  +0.04  -4.52c   -2.0000
iter:  10 10:44:06   -11.985041  +0.23  -4.59c   -2.0000
iter:  11 10:45:12   -11.978047  +0.81  -4.50c   -2.0000
iter:  12 10:46:10   -11.981097  +0.90  -4.54c   -2.0000
iter:  13 10:47:14   -11.528414  +2.22  -4.56c   -2.0000
iter:  14 10:48:21   -12.005470  -0.18  -4.52c   -2.0000
iter:  15 10:49:12   -12.008195  -1.29  -4.36c   -2.0000
iter:  16 10:50:17   -12.009407c -0.35  -4.60c   -2.0000
iter:  17 10:51:15   -12.008627c +0.04  -4.75c   -2.0000
iter:  18 10:52:19   -11.969074  +1.20  -4.61c   -2.0000
iter:  19 10:53:23   -12.012991  -1.18  -4.57c   -2.0000
iter:  20 10:54:08   -12.013522  -1.07  -4.51c   -2.0000
iter:  21 10:55:12   -12.012975c -0.20  -4.44c   -2.0000
iter:  22 10:56:18   -11.999472  +0.74  -4.65c   -2.0000
iter:  23 10:57:16   -12.014633  -1.15  -4.49c   -2.0000
iter:  24 10:58:02   -12.014865  -1.94  -4.55c   -2.0000
iter:  25 10:58:52   -12.014923c -1.31  -4.19c   -2.0000
iter:  26 10:59:38   -12.014034c -0.41  -4.56c   -2.0000
iter:  27 10:59:59   -12.014993c -1.43  -4.03c   -2.0000
iter:  28 11:00:45   -12.015106c -2.64  -4.29c   -2.0000
iter:  29 11:01:31   -12.015090c -1.88  -4.39c   -2.0000
iter:  30 11:02:17   -12.015042c -1.43  -4.30c   -2.0000
iter:  31 11:03:15   -12.014969c -1.18  -4.58c   -2.0000
iter:  32 11:03:53   -12.015146c -3.12  -4.64c   -2.0000
iter:  33 11:04:13   -12.015150c -4.04  -4.60c   -2.0000
iter:  34 11:04:54   -12.015144c -2.47  -4.38c   -2.0000
iter:  35 11:05:32   -12.015122c -1.91  -4.20c   -2.0000
iter:  36 11:05:53   -12.015153c -3.16  -4.49c   -2.0000
iter:  37 11:06:13   -12.015155c -3.93  -4.57c   -2.0000
iter:  38 11:06:34   -12.015155c -3.35  -4.36c   -2.0000
iter:  39 11:07:13   -12.015152c -2.77  -4.51c   -2.0000
iter:  40 11:07:34   -12.015157c -4.55  -4.72c   -2.0000
iter:  41 11:07:54   -12.015157c -4.34  -4.98c   -2.0000
iter:  42 11:08:15   -12.015157c -3.87  -4.63c   -2.0000
iter:  43 11:08:35   -12.015150c -2.62  -4.46c   -2.0000
iter:  44 11:08:55   -12.015157c -4.35  -4.97c   -2.0000
iter:  45 11:09:16   -12.015157c -5.70  -5.52c   -2.0000
iter:  46 11:09:36   -12.015157c -4.70  -5.03c   -2.0000
iter:  47 11:09:56   -12.015157c -4.31  -5.06c   -2.0000
iter:  48 11:10:17   -12.015157c -4.35  -4.91c   -2.0000
iter:  49 11:10:37   -12.015157c -5.70  -5.52c   -2.0000
iter:  50 11:10:57   -12.015157c -4.88  -5.36c   -2.0000
iter:  51 11:11:19   -12.015157c -5.18  -5.18c   -2.0000
iter:  52 11:11:40   -12.015157c -4.08  -5.06c   -2.0000
iter:  53 11:12:00   -12.015157c -5.56  -5.39c   -2.0000
iter:  54 11:12:21   -12.015157c -5.72  -5.53c   -2.0000
iter:  55 11:12:42   -12.015157c -5.21  -5.28c   -2.0000
iter:  56 11:13:02   -12.015157c -4.19  -5.14c   -2.0000
iter:  57 11:13:23   -12.015157c -5.77  -5.84c   -2.0000
iter:  58 11:13:44   -12.015157c -6.40  -6.09c   -2.0000
iter:  59 11:14:04   -12.015157c -5.47  -5.64c   -2.0000
iter:  60 11:14:25   -12.015157c -5.22  -5.47c   -2.0000
iter:  61 11:14:45   -12.015157c -4.41  -5.13c   -2.0000
iter:  62 11:15:05   -12.015157c -6.26  -5.96c   -2.0000
iter:  63 11:15:25   -12.015157c -5.82  -5.95c   -2.0000
iter:  64 11:15:46   -12.015157c -5.04  -5.33c   -2.0000
iter:  65 11:16:07   -12.015157c -4.86  -5.13c   -2.0000
iter:  66 11:16:27   -12.015157c -3.90  -4.67c   -2.0000
iter:  67 11:17:26   -12.015157c -4.77  -4.51c   -2.0000
iter:  68 11:17:47   -12.015157c -3.68  -4.85c   -2.0000
iter:  69 11:18:07   -12.015157c -4.01  -4.61c   -2.0000
iter:  70 11:19:06   -12.015157c -4.31  -4.14c   -2.0000
iter:  71 11:19:58   -12.015157c -4.88  -4.55c   -2.0000
iter:  72 11:20:56   -12.015155c -3.20  -4.64c   -2.0000
iter:  73 11:21:16   -12.015157c -5.10  -4.77c   -2.0000
iter:  74 11:21:36   -12.015157c -4.28  -4.57c   -2.0000
iter:  75 11:22:35   -12.015156c -3.73  -4.01c   -2.0000
iter:  76 11:23:32   -12.015157c -4.72  -4.20c   -2.0000
iter:  77 11:23:54   -12.015157c -3.69  -4.43c   -2.0000
iter:  78 11:24:50   -12.015154c -3.21  -3.91    -2.0000
iter:  79 11:25:49   -12.015157c -4.38  -4.05c   -2.0000
iter:  80 11:26:09   -12.015156c -3.42  -4.55c   -2.0000
iter:  81 11:27:08   -12.015157c -3.74  -4.33c   -2.0000
iter:  82 11:27:28   -12.015157c -4.86  -4.62c   -2.0000
iter:  83 11:28:24   -12.015155c -3.29  -4.10c   -2.0000
iter:  84 11:29:23   -12.015157c -5.94  -4.33c   -2.0000
iter:  85 11:29:43   -12.015157c -6.02  -4.89c   -2.0000
iter:  86 11:30:41   -12.015156c -4.16  -4.10c   -2.0000
iter:  87 11:31:40   -12.015157c -5.33  -4.23c   -2.0000
iter:  88 11:31:59   -12.015157c -4.25  -4.83c   -2.0000
iter:  89 11:32:19   -12.015157c -4.16  -4.60c   -2.0000
iter:  90 11:33:22   -12.015149c -3.65  -4.94c   -2.0000
iter:  91 11:34:19   -12.015157c -5.16  -3.62    -2.0000
iter:  92 11:34:39   -12.015157c -4.50  -4.47c   -2.0000
iter:  93 11:35:49   -12.015147c -3.28  -4.02c   -2.0000
iter:  94 11:36:47   -12.015157c -4.49  -3.62    -2.0000
iter:  95 11:37:38   -12.015157c -3.77  -4.48c   -2.0000
iter:  96 11:37:59   -12.015157c -3.75  -5.15c   -2.0000
iter:  97 11:38:19   -12.015157c -5.68  -5.13c   -2.0000
iter:  98 11:38:40   -12.015157c -5.74  -5.21c   -2.0000
iter:  99 11:39:00   -12.015157c -4.63  -4.72c   -2.0000
iter: 100 11:39:21   -12.015157c -4.52  -4.79c   -2.0000
iter: 101 11:40:19   -12.015157c -4.10  -4.22c   -2.0000
iter: 102 11:41:11   -12.015157c -4.72  -4.67c   -2.0000
iter: 103 11:42:10   -12.015155c -3.00  -4.42c   -2.0000
iter: 104 11:42:30   -12.015157c -4.56  -4.69c   -2.0000
iter: 105 11:43:27   -12.015157c -4.08  -4.35c   -2.0000
iter: 106 11:43:46   -12.015157c -5.74  -4.71c   -2.0000
iter: 107 11:44:45   -12.015156c -3.42  -4.03c   -2.0000
iter: 108 11:45:42   -12.015157c -5.27  -4.21c   -2.0000
iter: 109 11:46:02   -12.015157c -4.88  -4.91c   -2.0000
iter: 110 11:46:57   -12.015157c -5.02  -4.67c   -2.0000
iter: 111 11:47:17   -12.015157c -5.50  -4.59c   -2.0000
iter: 112 11:48:17   -12.015156c -3.40  -4.09c   -2.0000
iter: 113 11:49:15   -12.015157c -4.03  -4.11c   -2.0000
iter: 114 11:49:35   -12.015156c -3.22  -4.67c   -2.0000
iter: 115 11:49:55   -12.015157c -5.10  -5.44c   -2.0000
iter: 116 11:50:16   -12.015157c -6.99  -5.07c   -2.0000
iter: 117 11:51:08   -12.015157c -4.79  -4.59c   -2.0000
iter: 118 11:51:47   -12.015157c -5.53  -3.73    -2.0000
iter: 119 11:52:48   -12.015157c -4.50  -4.14c   -2.0000
iter: 120 11:53:48   -12.015157c -5.81  -4.33c   -2.0000
iter: 121 11:54:09   -12.015157c -4.88  -5.48c   -2.0000
iter: 122 11:54:29   -12.015157c -5.69  -5.53c   -2.0000
iter: 123 11:54:49   -12.015157c -6.53  -5.13c   -2.0000
iter: 124 11:55:10   -12.015157c -5.95  -5.42c   -2.0000
iter: 125 11:56:09   -12.015157c -4.57  -4.39c   -2.0000
iter: 126 11:56:29   -12.015157c -4.83  -4.40c   -2.0000
iter: 127 11:57:41   -12.015058c -2.40  -4.23c   -2.0000
iter: 128 11:58:53   -12.015157c -4.38  -3.70    -2.0000
iter: 129 11:59:14   -12.015156c -3.20  -4.40c   -2.0000
iter: 130 12:00:12   -12.015155c -3.17  -4.07c   -2.0000
iter: 131 12:01:05   -12.015157c -4.92  -4.56c   -2.0000
iter: 132 12:02:04   -12.015157c -4.13  -4.66c   -2.0000
iter: 133 12:02:25   -12.015157c -4.17  -4.67c   -2.0000
iter: 134 12:03:23   -12.015156c -3.59  -4.24c   -2.0000
iter: 135 12:03:44   -12.015157c -5.83  -4.38c   -2.0000
iter: 136 12:04:43   -12.015153c -3.00  -3.89    -2.0000
iter: 137 12:05:43   -12.015157c -4.10  -3.91    -2.0000
iter: 138 12:06:04   -12.015156c -3.37  -4.68c   -2.0000
iter: 139 12:06:25   -12.015157c -4.48  -5.00c   -2.0000
iter: 140 12:06:45   -12.015157c -5.22  -4.62c   -2.0000
iter: 141 12:07:39   -12.015157c -4.93  -4.58c   -2.0000
iter: 142 12:07:58   -12.015157c -5.37  -4.83c   -2.0000
iter: 143 12:08:56   -12.015154c -3.01  -4.61c   -2.0000
iter: 144 12:09:55   -12.015157c -3.88  -4.17c   -2.0000
iter: 145 12:10:16   -12.015157c -4.07  -5.19c   -2.0000
iter: 146 12:10:37   -12.015157c -8.62c -5.37c   -2.0000

Occupied states converged after 610 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  12:10:46  -12.796333     2.0e+00
iter:   2  12:10:56  -12.876804     9.5e+00
iter:   3  12:11:07  -12.912612     4.5e+01
iter:   4  12:11:18  -12.935848     4.2e+01
iter:   5  12:11:27  -12.937538     6.6e+01
iter:   6  12:11:38  -12.945999     1.4e+01
iter:   7  12:11:49  -12.895897     1.3e+02
iter:   8  12:12:00  -12.877689     1.8e+02
iter:   9  12:12:11  -12.940402     1.3e+01
iter:  10  12:12:22  -12.938012     4.2e+01
iter:  11  12:12:32  -12.929574     1.0e+02
iter:  12  12:12:43  -12.932975     1.4e+02
iter:  13  12:12:53  -12.930355     2.0e+02
iter:  14  12:13:04  -12.996637     3.8e+01
iter:  15  12:13:14  -12.900972     2.9e+02
iter:  16  12:13:25  -12.984141     4.1e+01
iter:  17  12:13:37  -12.980580     6.1e+01
iter:  18  12:13:48  -12.793686     6.3e+02
iter:  19  12:13:59  -12.989060     5.9e+01
iter:  20  12:14:09  -13.009569     2.5e+00
iter:  21  12:14:19  -13.011755     1.1e+00
iter:  22  12:14:30  -12.951956     1.7e+02
iter:  23  12:14:42  -12.992144     9.4e+00
iter:  24  12:14:53  -13.000100     1.9e+00
iter:  25  12:15:04  -12.955766     1.4e+02
iter:  26  12:15:15  -12.875624     3.8e+02
iter:  27  12:15:25  -12.997910     3.1e+01
iter:  28  12:15:36  -13.003590     1.5e+01
iter:  29  12:15:46  -12.994705     3.4e+01
iter:  30  12:15:57  -12.954988     1.3e+02
iter:  31  12:16:08  -12.990202     7.4e+00
iter:  32  12:16:18  -12.998127     1.7e+00
iter:  33  12:16:29  -12.987406     3.2e+01
iter:  34  12:16:40  -12.958578     1.1e+02
iter:  35  12:16:51  -12.995713     5.5e+00
iter:  36  12:17:02  -12.998390     1.2e+00
iter:  37  12:17:13  -12.994027     1.7e+01
iter:  38  12:17:23  -12.995445     7.8e+00
iter:  39  12:17:34  -12.988210     2.4e+01
iter:  40  12:17:45  -12.995622     2.2e+00
iter:  41  12:17:56  -12.996587     6.0e-01
iter:  42  12:18:07  -12.996070     4.6e-01
iter:  43  12:18:17  -12.993782     4.5e+00
iter:  44  12:18:28  -12.933602     1.8e+02
iter:  45  12:18:39  -12.992996     1.8e+00
iter:  46  12:18:51  -12.994203     1.8e-01
iter:  47  12:19:01  -12.994059     2.1e+00
iter:  48  12:19:12  -12.994030     1.0e+00
iter:  49  12:19:22  -12.984501     2.5e+01
iter:  50  12:19:32  -12.992962     7.5e-01
iter:  51  12:19:42  -12.993322     4.8e-01
iter:  52  12:19:52  -12.992859     1.1e+00
iter:  53  12:20:03  -12.991471     3.8e+00
iter:  54  12:20:12  -12.988657     7.8e+00
iter:  55  12:20:24  -12.991722     1.7e-01
iter:  56  12:20:35  -12.991870     4.3e-01
iter:  57  12:20:46  -12.991537     1.1e+00
iter:  58  12:20:57  -12.989680     5.6e+00
iter:  59  12:21:08  -12.990882     1.2e-01
iter:  60  12:21:19  -12.991080     1.0e-01
iter:  61  12:21:30  -12.990789     6.5e-01
iter:  62  12:21:41  -12.990340     1.2e+00
iter:  63  12:21:52  -12.990509     5.5e-01
iter:  64  12:22:03  -12.989848     1.2e+00
iter:  65  12:22:14  -12.987876     6.4e+00
iter:  66  12:22:25  -12.990004     3.8e-01
iter:  67  12:22:35  -12.990122     4.4e-02
iter:  68  12:22:47  -12.989547     1.5e+00
iter:  69  12:22:58  -12.988970     2.6e+00
iter:  70  12:23:09  -12.988457     2.7e+00
iter:  71  12:23:20  -12.989164     6.5e-01
iter:  72  12:23:31  -12.989430     1.5e-01
iter:  73  12:23:42  -12.989484     1.5e-01
iter:  74  12:23:52  -12.988658     2.0e+00
iter:  75  12:24:02  -12.989234     6.2e-01
iter:  76  12:24:12  -12.989444     7.2e-02
iter:  77  12:24:23  -12.989289     2.7e-01
iter:  78  12:24:34  -12.989107     4.4e-01
iter:  79  12:24:45  -12.989120     1.8e-01
iter:  80  12:24:56  -12.989181     6.6e-02
iter:  81  12:25:07  -12.988930     6.6e-01
iter:  82  12:25:18  -12.989113     1.5e-01
iter:  83  12:25:28  -12.989119     2.2e-01
iter:  84  12:25:39  -12.988990     4.9e-01
iter:  85  12:25:49  -12.989117     9.8e-02
iter:  86  12:26:01  -12.989157     2.5e-02
iter:  87  12:26:12  -12.989153     1.3e-02
iter:  88  12:26:23  -12.989102     1.1e-01
iter:  89  12:26:33  -12.989031     2.0e-01
iter:  90  12:26:45  -12.989091     2.5e-02
iter:  91  12:26:56  -12.989080     5.7e-02
iter:  92  12:27:07  -12.989008     2.0e-01
iter:  93  12:27:18  -12.988761     7.0e-01
iter:  94  12:27:28  -12.989010     5.6e-02
iter:  95  12:27:38  -12.988965     1.8e-01
iter:  96  12:27:49  -12.988888     4.0e-01
iter:  97  12:28:00  -12.988962     1.2e-01
iter:  98  12:28:11  -12.988995     3.7e-02
iter:  99  12:28:22  -12.988864     3.7e-01
iter: 100  12:28:33  -12.988902     2.8e-01
iter: 101  12:28:43  -12.988992     9.7e-02
iter: 102  12:28:54  -12.989009     8.0e-02
iter: 103  12:29:04  -12.989034     3.1e-02
iter: 104  12:29:15  -12.989035     3.9e-02
iter: 105  12:29:26  -12.988395     1.7e+00
iter: 106  12:29:37  -12.988999     5.7e-02
iter: 107  12:29:48  -12.989018     4.6e-03
iter: 108  12:29:59  -12.988962     8.3e-02
iter: 109  12:30:10  -12.988866     2.3e-01
iter: 110  12:30:21  -12.988019     2.4e+00
iter: 111  12:30:31  -12.988830     2.7e-02
iter: 112  12:30:41  -12.988841     4.2e-02
iter: 113  12:30:52  -12.988716     4.2e-01
iter: 114  12:31:02  -12.988689     4.5e-01
iter: 115  12:31:12  -12.986840     5.8e+00
iter: 116  12:31:22  -12.988548     4.5e-01
iter: 117  12:31:33  -12.988604     2.6e-01
iter: 118  12:31:44  -12.987990     1.7e+00
iter: 119  12:31:54  -12.986420     6.0e+00
iter: 120  12:32:04  -12.986758     2.7e+00
iter: 121  12:32:14  -12.986692     1.3e+00
iter: 122  12:32:25  -12.986907     1.2e+00
iter: 123  12:32:35  -12.983525     9.4e+00
iter: 124  12:32:45  -12.958203     8.2e+01
iter: 125  12:32:55  -12.985808     2.2e+00
iter: 126  12:33:05  -12.986588     1.5e+00
iter: 127  12:33:15  -12.984845     7.7e+00
iter: 128  12:33:25  -12.985558     5.3e+00
iter: 129  12:33:35  -12.983226     1.1e+01
iter: 130  12:33:46  -12.986864     8.2e-01
iter: 131  12:33:56  -12.986610     1.5e+00
iter: 132  12:34:07  -12.986145     1.8e+00
iter: 133  12:34:16  -12.956886     8.8e+01
iter: 134  12:34:26  -12.983266     6.0e+00
iter: 135  12:34:36  -12.985197     2.4e+00
iter: 136  12:34:46  -12.984087     6.1e+00
iter: 137  12:34:55  -12.953774     9.9e+01
iter: 138  12:35:05  -12.980249     1.7e+01
iter: 139  12:35:15  -12.985780     8.9e-01
iter: 140  12:35:25  -12.984591     4.3e+00
iter: 141  12:35:35  -12.979773     1.9e+01
iter: 142  12:35:45  -12.922357     1.8e+02
iter: 143  12:35:55  -12.982534     3.6e+00
iter: 144  12:36:06  -12.984647     9.6e-01
iter: 145  12:36:17  -12.984245     4.6e+00
iter: 146  12:36:26  -12.954535     9.1e+01
iter: 147  12:36:37  -12.984335     3.8e+00
iter: 148  12:36:47  -12.985429     1.1e+00
iter: 149  12:36:56  -12.984044     4.6e+00
iter: 150  12:37:07  -12.980685     1.3e+01
iter: 151  12:37:17  -12.981831     8.9e+00
iter: 152  12:37:28  -12.984667     8.2e-01
iter: 153  12:37:38  -12.984523     1.5e+00
iter: 154  12:37:48  -12.984455     1.3e+00
iter: 155  12:37:59  -12.966745     4.8e+01
iter: 156  12:38:09  -12.984037     1.5e+00
iter: 157  12:38:19  -12.984638     4.6e-02
iter: 158  12:38:29  -12.984302     8.1e-01
iter: 159  12:38:40  -12.983883     2.0e+00
iter: 160  12:38:50  -12.984001     1.2e+00
iter: 161  12:39:00  -12.984437     3.7e-02
iter: 162  12:39:11  -12.984312     3.5e-01
iter: 163  12:39:21  -12.984236     3.6e-01
iter: 164  12:39:31  -12.983457     2.1e+00
iter: 165  12:39:42  -12.984209     7.5e-02
iter: 166  12:39:51  -12.984237     6.8e-02
iter: 167  12:40:01  -12.984175     1.8e-01
iter: 168  12:40:11  -12.982355     5.6e+00
iter: 169  12:40:21  -12.984068     3.4e-01
iter: 170  12:40:32  -12.984166     9.4e-02
iter: 171  12:40:42  -12.983993     5.4e-01
iter: 172  12:40:53  -12.983853     7.7e-01
iter: 173  12:41:03  -12.983015     2.3e+00
iter: 174  12:41:13  -12.983880     6.1e-02
iter: 175  12:41:23  -12.983911     2.1e-02
iter: 176  12:41:33  -12.983845     7.9e-02
iter: 177  12:41:44  -12.983441     9.7e-01
iter: 178  12:41:56  -12.983557     3.1e-01
iter: 179  12:42:06  -12.983669     7.8e-02
iter: 180  12:42:16  -12.983692     9.3e-02
iter: 181  12:42:26  -12.983649     2.1e-01
iter: 182  12:42:36  -12.983310     1.0e+00
iter: 183  12:42:46  -12.983676     1.9e-02
iter: 184  12:42:56  -12.983681     7.7e-03
iter: 185  12:43:07  -12.983646     5.9e-02
iter: 186  12:43:17  -12.983482     4.2e-01
iter: 187  12:43:28  -12.983578     5.9e-02
iter: 188  12:43:38  -12.983580     1.4e-02
iter: 189  12:43:47  -12.983553     5.9e-02
iter: 190  12:43:57  -12.983294     7.7e-01
iter: 191  12:44:07  -12.983559     2.5e-02
iter: 192  12:44:17  -12.983570     7.8e-04
iter: 193  12:44:27  -12.983564     1.5e-02
iter: 194  12:44:37  -12.983552     3.4e-02
iter: 195  12:44:46  -12.983525     7.4e-02
iter: 196  12:44:57  -12.983546     3.3e-03
iter: 197  12:45:06  -12.983538     2.0e-02
iter: 198  12:45:16  -12.983535     1.7e-02
iter: 199  12:45:25  -12.983423     3.0e-01
iter: 200  12:45:36  -12.983536     1.0e-02
iter: 201  12:45:46  -12.983542     3.5e-04

Unoccupied orbitals converged after 201 iterations

Converged after 146 iterations.

Dipole moment: (0.000137, 0.455123, 0.323871) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.489230)
   1 H  ( 0.000000,  0.000000, -0.000587)
   2 H  ( 0.000000,  0.000000, -0.008059)
   3 H  ( 0.000000,  0.000000, -0.008057)

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

Kinetic:        +18.036092
Potential:      -17.454662
External:        +0.000000
XC:             -12.846683
Entropy (-ST):   +0.000000
Local:           +0.250095
SIC:             +0.000000
--------------------------
Free energy:    -12.015157
Extrapolated:   -12.015157

Spin contamination: 0.017099 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.87055    1.00000    -27.10900    1.00000
    1    -16.09148    1.00000    -16.60355    1.00000
    2    -15.73723    1.00000    -16.45354    1.00000
    3    -10.13116    0.00000    -13.69702    1.00000
    4     -2.08405    0.00000     -2.97600    0.00000
    5     -0.38557    0.00000     -1.60699    1.00000
    6      0.03656    0.00000     -1.21817    0.00000
    7      0.19463    0.00000     -0.76151    0.00000
    8      0.41342    0.00000     -0.40131    0.00000
    9      0.50972    0.00000     -0.39408    0.00000
   10      0.54746    0.00000     -0.18805    0.00000
   11      0.71734    0.00000     -0.09229    0.00000
   12      0.75124    0.00000      0.10292    0.00000
   13      0.80902    0.00000      0.11801    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.433     0.433   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.828     0.005   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:                                0.127     0.127   0.0% |
 Hartree integrate/restrict:                 0.181     0.181   0.0% |
 Poisson:                                    0.660     0.097   0.0% |
  Communicate from 1D:                       0.075     0.075   0.0% |
  Communicate from 2D:                       0.108     0.108   0.0% |
  Communicate to 1D:                         0.092     0.092   0.0% |
  Communicate to 2D:                         0.093     0.093   0.0% |
  FFT 1D:                                    0.060     0.060   0.0% |
  FFT 2D:                                    0.135     0.135   0.0% |
 XC 3D grid:                                 2.827     2.827   0.0% |
 vbar:                                       0.027     0.027   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                8038.140    13.272   0.2% |
 Apply hamiltonian:                          1.406     1.406   0.0% |
 Direct Minimisation step:                8016.870   361.790   4.5% |-|
  Get Search Direction:                   3461.830  3461.830  43.0% |----------------|
  Gradient unoccupied orbitals:            280.057    56.449   0.7% |
   Apply hamiltonian:                      196.923   196.923   2.4% ||
   Orthonormalize:                          26.685     0.094   0.0% |
    calc_s_matrix:                           3.996     3.996   0.0% |
    inverse-cholesky:                       15.054    15.054   0.2% |
    projections:                             0.051     0.051   0.0% |
    rotate_psi_s:                            7.489     7.489   0.1% |
  Inner loop:                             3891.887    80.959   1.0% |
   Energy and gradients:                   975.443     5.960   0.1% |
    Unitary gradients:                      81.292    81.292   1.0% |
    e/g grid calculations:                 888.191     7.729   0.1% |
     Apply hamiltonian:                    880.462   880.462  10.9% |---|
   Unitary matrix:                           0.528     0.528   0.0% |
   Update Kohn-Sham energy:               2834.957     0.070   0.0% |
    Density:                               230.477     0.052   0.0% |
     Atomic density matrices:               27.148    27.148   0.3% |
     Mix:                                  177.301   177.301   2.2% ||
     Multipole moments:                     10.279    10.279   0.1% |
     Pseudo density:                        15.697    15.656   0.2% |
      Symmetrize density:                    0.041     0.041   0.0% |
    Hamiltonian:                          2604.410     1.878   0.0% |
     Atomic:                                 0.321     0.318   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.295     0.295   0.0% |
     Communicate:                           94.076    94.076   1.2% |
     Hartree integrate/restrict:            86.447    86.447   1.1% |
     New Kinetic Energy:                   282.686   282.686   3.5% ||
     Poisson:                              353.135    26.957   0.3% |
      Communicate from 1D:                  54.134    54.134   0.7% |
      Communicate from 2D:                  57.563    57.563   0.7% |
      Communicate to 1D:                    47.963    47.963   0.6% |
      Communicate to 2D:                    57.658    57.658   0.7% |
      FFT 1D:                               33.255    33.255   0.4% |
      FFT 2D:                               75.604    75.604   0.9% |
     XC 3D grid:                          1779.558  1779.558  22.1% |--------|
     vbar:                                   6.014     6.014   0.1% |
  Orthonormalize:                           21.306     0.068   0.0% |
   calc_s_matrix:                            3.363     3.363   0.0% |
   inverse-cholesky:                        11.989    11.989   0.1% |
   projections:                              0.056     0.056   0.0% |
   rotate_psi_s:                             5.830     5.830   0.1% |
 Inner loop:                                 6.439     0.237   0.0% |
  Energy and gradients:                      1.638     0.006   0.0% |
   Unitary gradients:                        0.092     0.092   0.0% |
   e/g grid calculations:                    1.541     0.017   0.0% |
    Apply hamiltonian:                       1.523     1.523   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.563     0.000   0.0% |
   Density:                                  0.404     0.000   0.0% |
    Atomic density matrices:                 0.086     0.086   0.0% |
    Mix:                                     0.263     0.263   0.0% |
    Multipole moments:                       0.025     0.025   0.0% |
    Pseudo density:                          0.030     0.030   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.159     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:                             0.173     0.173   0.0% |
    Hartree integrate/restrict:              0.138     0.138   0.0% |
    New Kinetic Energy:                      0.437     0.437   0.0% |
    Poisson:                                 0.525     0.035   0.0% |
     Communicate from 1D:                    0.077     0.077   0.0% |
     Communicate from 2D:                    0.090     0.090   0.0% |
     Communicate to 1D:                      0.085     0.085   0.0% |
     Communicate to 2D:                      0.083     0.083   0.0% |
     FFT 1D:                                 0.051     0.051   0.0% |
     FFT 2D:                                 0.104     0.104   0.0% |
    XC 3D grid:                              2.862     2.862   0.0% |
    vbar:                                    0.022     0.022   0.0% |
 Orthonormalize:                             0.154     0.000   0.0% |
  Orthonormalize:                            0.154     0.000   0.0% |
   calc_s_matrix:                            0.052     0.052   0.0% |
   inverse-cholesky:                         0.050     0.050   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.052     0.052   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      14.721    14.721   0.2% |
-------------------------------------------------------------------
Total:                                              8057.123 100.0%

Memory usage: 1.15 GiB
Date: Mon Aug 21 12:45:58 2023
