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

User:   aes38@compute-34
Date:   Mon Aug 21 10:31:34 2023
Arch:   x86_64
Pid:    628295
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real/firstext
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: 329.82 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: 329.82 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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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
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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 10:33:30   -12.844239  +0.61  -4.59c   -2.0000
iter:   2 10:34:22   -13.362283  -0.21  -4.62c   -2.0000
iter:   3 10:35:09   -13.413108  -0.85  -4.99c   -2.0000
iter:   4 10:35:55   -13.439815  -0.53  -5.13c   -2.0000
iter:   5 10:36:41   -13.426182  +0.57  -4.87c   -2.0000
iter:   6 10:37:21   -13.456664  +0.39  -4.22c   -2.0000
iter:   7 10:38:00   -13.463414  +0.09  -4.39c   -2.0000
iter:   8 10:38:39   -13.467335  -1.00  -4.80c   -2.0000
iter:   9 10:39:12   -13.467793  -1.28  -4.48c   -2.0000
iter:  10 10:39:45   -13.467850c -1.14  -4.65c   -2.0000
iter:  11 10:40:19   -13.468102c -2.22  -4.68c   -2.0000
iter:  12 10:40:53   -13.468042c -1.38  -4.66c   -2.0000
iter:  13 10:41:28   -13.468024c -1.27  -4.66c   -2.0000
iter:  14 10:41:54   -13.468179c -2.68  -5.10c   -2.0000
iter:  15 10:42:16   -13.468188c -2.73  -4.10c   -2.0000
iter:  16 10:42:36   -13.468187c -2.44  -3.95    -2.0000
iter:  17 10:43:09   -13.468098c -1.43  -4.66c   -2.0000
iter:  18 10:43:29   -13.468200c -3.41  -4.42c   -2.0000
iter:  19 10:43:50   -13.468201c -4.38  -4.83c   -2.0000
iter:  20 10:44:10   -13.468202c -3.62  -4.47c   -2.0000
iter:  21 10:44:31   -13.468200c -2.97  -4.51c   -2.0000
iter:  22 10:44:52   -13.468202c -4.22  -4.77c   -2.0000
iter:  23 10:45:13   -13.468203c -4.97  -5.31c   -2.0000
iter:  24 10:45:34   -13.468203c -5.61  -5.06c   -2.0000
iter:  25 10:45:55   -13.468203c -4.09  -5.01c   -2.0000
iter:  26 10:46:16   -13.468203c -5.04  -5.40c   -2.0000
iter:  27 10:46:36   -13.468203c -5.90  -5.76c   -2.0000
iter:  28 10:46:57   -13.468203c -5.58  -5.62c   -2.0000
iter:  29 10:47:17   -13.468203c -5.10  -5.34c   -2.0000
iter:  30 10:47:38   -13.468203c -4.64  -5.24c   -2.0000
iter:  31 10:47:58   -13.468203c -6.21  -5.84c   -2.0000
iter:  32 10:48:18   -13.468203c -6.40  -6.03c   -2.0000
iter:  33 10:48:38   -13.468203c -5.93  -5.65c   -2.0000
iter:  34 10:48:58   -13.468203c -5.15  -5.58c   -2.0000
iter:  35 10:49:19   -13.468203c -6.38  -5.79c   -2.0000
iter:  36 10:49:41   -13.468203c -6.89  -6.34c   -2.0000
iter:  37 10:50:01   -13.468203c -6.69  -5.96c   -2.0000
iter:  38 10:50:23   -13.468203c -5.60  -5.99c   -2.0000
iter:  39 10:50:45   -13.468203c -6.97  -6.57c   -2.0000
iter:  40 10:51:06   -13.468203c -8.40c -7.02c   -2.0000

Occupied states converged after 92 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  10:51:14   -9.721308     1.5e+00
iter:   2  10:51:23   -9.825050     3.9e+00
iter:   3  10:51:34   -9.901097     8.9e+00
iter:   4  10:51:45   -9.973744     7.0e+00
iter:   5  10:51:57   -9.981302     1.8e+02
iter:   6  10:52:07  -10.037072     1.4e+02
iter:   7  10:52:18  -10.125127     4.7e+01
iter:   8  10:52:29  -10.148998     5.4e+01
iter:   9  10:52:40  -10.174289     2.7e+01
iter:  10  10:52:51  -10.154745     7.0e+01
iter:  11  10:53:03  -10.158042     3.7e+01
iter:  12  10:53:14  -10.146262     6.8e+01
iter:  13  10:53:25  -10.174338     1.6e+01
iter:  14  10:53:36   -9.955190     5.6e+02
iter:  15  10:53:48  -10.183623     1.6e+01
iter:  16  10:53:59  -10.190156     2.5e+00
iter:  17  10:54:09  -10.191552     2.5e+00
iter:  18  10:54:20  -10.126676     1.6e+02
iter:  19  10:54:31  -10.172960     4.3e+01
iter:  20  10:54:42  -10.181550     1.2e+01
iter:  21  10:54:53  -10.171215     3.8e+01
iter:  22  10:55:04  -10.172446     3.4e+01
iter:  23  10:55:16  -10.183472     1.4e+01
iter:  24  10:55:27  -10.189048     4.8e+00
iter:  25  10:55:38  -10.182323     2.5e+01
iter:  26  10:55:49  -10.185599     2.4e+01
iter:  27  10:55:58  -10.193035     5.3e+00
iter:  28  10:56:09  -10.194254     1.7e+00
iter:  29  10:56:20  -10.193195     3.1e+00
iter:  30  10:56:31  -10.157150     9.9e+01
iter:  31  10:56:42  -10.189674     1.2e+01
iter:  32  10:56:54  -10.195140     1.1e+00
iter:  33  10:57:06  -10.192132     8.5e+00
iter:  34  10:57:16  -10.188147     1.8e+01
iter:  35  10:57:27  -10.169730     5.6e+01
iter:  36  10:57:38  -10.193127     2.8e+00
iter:  37  10:57:48  -10.193854     6.2e+00
iter:  38  10:57:59  -10.196256     2.4e+00
iter:  39  10:58:11  -10.108508     2.1e+02
iter:  40  10:58:22  -10.189140     1.7e+01
iter:  41  10:58:34  -10.195790     3.5e+00
iter:  42  10:58:43  -10.190202     1.7e+01
iter:  43  10:58:55  -10.177576     4.7e+01
iter:  44  10:59:06  -10.191929     7.7e+00
iter:  45  10:59:17  -10.194918     1.8e+00
iter:  46  10:59:28  -10.195384     2.6e+00
iter:  47  10:59:39  -10.196135     1.2e+00
iter:  48  10:59:50  -10.178053     4.5e+01
iter:  49  11:00:01  -10.194894     3.3e+00
iter:  50  11:00:12  -10.195522     2.9e+00
iter:  51  11:00:22  -10.195926     2.6e+00
iter:  52  11:00:34  -10.196284     3.6e+00
iter:  53  11:00:45  -10.197309     1.3e+00
iter:  54  11:00:56  -10.197408     7.3e-01
iter:  55  11:01:07  -10.197557     3.7e-01
iter:  56  11:01:18  -10.197608     6.2e-01
iter:  57  11:01:30  -10.194960     7.4e+00
iter:  58  11:01:40  -10.197809     2.1e-01
iter:  59  11:01:52  -10.197858     2.5e-01
iter:  60  11:02:03  -10.197329     1.2e+00
iter:  61  11:02:13  -10.180265     4.1e+01
iter:  62  11:02:25  -10.196017     3.8e+00
iter:  63  11:02:36  -10.197718     6.0e-02
iter:  64  11:02:47  -10.196296     3.4e+00
iter:  65  11:02:58  -10.195418     5.2e+00
iter:  66  11:03:08  -10.195463     5.4e+00
iter:  67  11:03:19  -10.197386     1.6e-01
iter:  68  11:03:30  -10.197467     1.3e-01
iter:  69  11:03:42  -10.197339     4.3e-01
iter:  70  11:03:52  -10.196907     1.1e+00
iter:  71  11:04:03  -10.196233     1.6e+00
iter:  72  11:04:14  -10.196967     1.3e-01
iter:  73  11:04:26  -10.197073     7.9e-02
iter:  74  11:04:37  -10.196981     7.5e-02
iter:  75  11:04:48  -10.195542     3.4e+00
iter:  76  11:04:59  -10.196671     2.8e-01
iter:  77  11:05:10  -10.196797     2.1e-02
iter:  78  11:05:21  -10.196725     1.4e-01
iter:  79  11:05:33  -10.196587     4.9e-01
iter:  80  11:05:44  -10.196555     3.5e-01
iter:  81  11:05:54  -10.196736     2.9e-02
iter:  82  11:06:05  -10.196749     1.4e-01
iter:  83  11:06:16  -10.196833     2.2e-02
iter:  84  11:06:28  -10.193962     6.9e+00
iter:  85  11:06:39  -10.196711     3.5e-01
iter:  86  11:06:51  -10.196876     1.9e-02
iter:  87  11:07:02  -10.196749     3.7e-01
iter:  88  11:07:12  -10.196583     8.2e-01
iter:  89  11:07:23  -10.196803     2.5e-01
iter:  90  11:07:35  -10.196920     1.7e-02
iter:  91  11:07:46  -10.196887     9.2e-02
iter:  92  11:07:57  -10.196779     3.7e-01
iter:  93  11:08:07  -10.196892     8.1e-03
iter:  94  11:08:19  -10.196896     7.8e-03
iter:  95  11:08:30  -10.196872     2.4e-02
iter:  96  11:08:41  -10.196833     4.0e-02
iter:  97  11:08:52  -10.196843     1.1e-02
iter:  98  11:09:04  -10.196816     6.1e-03
iter:  99  11:09:15  -10.196796     7.8e-03
iter: 100  11:09:27  -10.196342     1.0e+00
iter: 101  11:09:39  -10.196703     3.0e-02
iter: 102  11:09:50  -10.196725     2.6e-03
iter: 103  11:10:00  -10.196727     1.5e-02
iter: 104  11:10:11  -10.196706     1.1e-01
iter: 105  11:10:23  -10.196738     1.8e-02
iter: 106  11:10:34  -10.196750     2.1e-03
iter: 107  11:10:45  -10.196754     9.7e-03
iter: 108  11:10:56  -10.196773     1.2e-02
iter: 109  11:11:06  -10.196775     8.4e-02
iter: 110  11:11:18  -10.196799     1.1e-03
iter: 111  11:11:28  -10.196801     6.8e-04
iter: 112  11:11:38  -10.196810     6.1e-03
iter: 113  11:11:49  -10.196815     2.8e-02
iter: 114  11:11:59  -10.196826     3.3e-03
iter: 115  11:12:10  -10.196832     3.6e-04

Unoccupied orbitals converged after 115 iterations

Converged after 40 iterations.

Dipole moment: (-0.000000, 0.000052, 0.238001) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.483274)
   1 H  ( 0.000000,  0.000000, -0.009634)
   2 H  ( 0.000000,  0.000000, -0.009644)
   3 H  ( 0.000000,  0.000000, -0.009644)

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

Kinetic:        +20.409867
Potential:      -20.900750
External:        +0.000000
XC:             -13.221091
Entropy (-ST):   +0.000000
Local:           +0.243770
SIC:             +0.000000
--------------------------
Free energy:    -13.468203
Extrapolated:   -13.468203

Spin contamination: 0.009218 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.78901    1.00000    -26.10541    1.00000
    1    -14.92818    1.00000    -15.56625    1.00000
    2    -14.92771    1.00000    -15.56622    1.00000
    3     -9.21209    0.00000    -12.78012    1.00000
    4     -1.48225    0.00000     -2.61424    1.00000
    5      0.10460    0.00000     -1.02087    0.00000
    6      0.10522    0.00000     -1.02072    0.00000
    7      0.33048    0.00000     -0.62082    0.00000
    8      0.46114    0.00000     -0.09471    0.00000
    9      0.63782    0.00000     -0.01740    0.00000
   10      0.66418    0.00000     -0.00993    0.00000
   11      0.72378    0.00000      0.22038    0.00000
   12      0.75927    0.00000      0.22721    0.00000
   13      0.82993    0.00000      0.28113    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.371     0.371   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.957     0.004   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:                                0.174     0.174   0.0% |
 Hartree integrate/restrict:                 0.159     0.159   0.0% |
 Poisson:                                    0.709     0.071   0.0% |
  Communicate from 1D:                       0.073     0.073   0.0% |
  Communicate from 2D:                       0.124     0.124   0.0% |
  Communicate to 1D:                         0.080     0.080   0.0% |
  Communicate to 2D:                         0.117     0.117   0.0% |
  FFT 1D:                                    0.070     0.070   0.0% |
  FFT 2D:                                    0.173     0.173   0.0% |
 XC 3D grid:                                 2.888     2.888   0.1% |
 vbar:                                       0.023     0.023   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2428.905     4.710   0.2% |
 Apply hamiltonian:                          1.554     1.554   0.1% |
 Direct Minimisation step:                2416.479   148.068   6.1% |-|
  Get Search Direction:                   1499.989  1499.989  61.3% |------------------------|
  Gradient unoccupied orbitals:            169.471    34.556   1.4% ||
   Apply hamiltonian:                      118.979   118.979   4.9% |-|
   Orthonormalize:                          15.936     0.097   0.0% |
    calc_s_matrix:                           2.603     2.603   0.1% |
    inverse-cholesky:                        8.613     8.613   0.4% |
    projections:                             0.017     0.017   0.0% |
    rotate_psi_s:                            4.606     4.606   0.2% |
  Inner loop:                              593.309    15.607   0.6% |
   Energy and gradients:                   148.042     0.931   0.0% |
    Unitary gradients:                      13.515    13.515   0.6% |
    e/g grid calculations:                 133.596     1.094   0.0% |
     Apply hamiltonian:                    132.502   132.502   5.4% |-|
   Unitary matrix:                           0.077     0.077   0.0% |
   Update Kohn-Sham energy:                429.583     0.005   0.0% |
    Density:                                35.833     0.003   0.0% |
     Atomic density matrices:                4.412     4.412   0.2% |
     Mix:                                   27.125    27.125   1.1% |
     Multipole moments:                      1.853     1.853   0.1% |
     Pseudo density:                         2.440     2.437   0.1% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           393.746     0.301   0.0% |
     Atomic:                                 0.050     0.049   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.039     0.039   0.0% |
     Communicate:                           14.148    14.148   0.6% |
     Hartree integrate/restrict:            13.471    13.471   0.6% |
     New Kinetic Energy:                    42.378    42.378   1.7% ||
     Poisson:                               54.480     4.354   0.2% |
      Communicate from 1D:                   8.372     8.372   0.3% |
      Communicate from 2D:                   8.727     8.727   0.4% |
      Communicate to 1D:                     7.580     7.580   0.3% |
      Communicate to 2D:                     9.030     9.030   0.4% |
      FFT 1D:                                4.949     4.949   0.2% |
      FFT 2D:                               11.468    11.468   0.5% |
     XC 3D grid:                           267.933   267.933  10.9% |---|
     vbar:                                   0.946     0.946   0.0% |
  Orthonormalize:                            5.641     0.014   0.0% |
   calc_s_matrix:                            0.912     0.912   0.0% |
   inverse-cholesky:                         3.191     3.191   0.1% |
   projections:                              0.032     0.032   0.0% |
   rotate_psi_s:                             1.491     1.491   0.1% |
 Inner loop:                                 5.998     0.181   0.0% |
  Energy and gradients:                      1.357     0.006   0.0% |
   Unitary gradients:                        0.170     0.170   0.0% |
   e/g grid calculations:                    1.181     0.004   0.0% |
    Apply hamiltonian:                       1.178     1.178   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.460     0.000   0.0% |
   Density:                                  0.344     0.000   0.0% |
    Atomic density matrices:                 0.055     0.055   0.0% |
    Mix:                                     0.244     0.244   0.0% |
    Multipole moments:                       0.017     0.017   0.0% |
    Pseudo density:                          0.027     0.027   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.116     0.002   0.0% |
    Atomic:                                  0.013     0.013   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.186     0.186   0.0% |
    Hartree integrate/restrict:              0.124     0.124   0.0% |
    New Kinetic Energy:                      0.444     0.444   0.0% |
    Poisson:                                 0.585     0.011   0.0% |
     Communicate from 1D:                    0.095     0.095   0.0% |
     Communicate from 2D:                    0.100     0.100   0.0% |
     Communicate to 1D:                      0.084     0.084   0.0% |
     Communicate to 2D:                      0.129     0.129   0.0% |
     FFT 1D:                                 0.058     0.058   0.0% |
     FFT 2D:                                 0.108     0.108   0.0% |
    XC 3D grid:                              2.740     2.740   0.1% |
    vbar:                                    0.021     0.021   0.0% |
 Orthonormalize:                             0.163     0.000   0.0% |
  Orthonormalize:                            0.163     0.001   0.0% |
   calc_s_matrix:                            0.031     0.031   0.0% |
   inverse-cholesky:                         0.075     0.075   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.056     0.056   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      13.736    13.736   0.6% |
-------------------------------------------------------------------
Total:                                              2446.970 100.0%

Memory usage: 1.15 GiB
Date: Mon Aug 21 11:12:22 2023
