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

User:   aes38@compute-10
Date:   Sun Oct 22 00:19:08 2023
Arch:   x86_64
Pid:    1883542
CWD:    /users/home/aes38/Rydberg/new/ammonia/pw/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: 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: {ecut: 600.0,
         name: pw}
  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 314827 (reduced to 157414)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 147*144*140 grid
  Fine grid: 294*288*280 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 294*288*280 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1212.64 MiB
  Calculator: 103.52 MiB
    Density: 31.02 MiB
      Arrays: 16.72 MiB
      Localized functions: 14.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.77 MiB
      Arrays: 12.42 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.35 MiB
    Wavefunctions: 59.72 MiB
      Arrays psit_nG: 1.40 MiB
      Eigensolver: 0.25 MiB
      Projections: 0.00 MiB
      Projectors: 0.43 MiB
      PW-descriptor: 57.65 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: 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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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: 1212.64 MiB
  Calculator: 103.52 MiB
    Density: 31.02 MiB
      Arrays: 16.72 MiB
      Localized functions: 14.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.77 MiB
      Arrays: 12.42 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.35 MiB
    Wavefunctions: 59.72 MiB
      Arrays psit_nG: 1.40 MiB
      Eigensolver: 0.25 MiB
      Projections: 0.00 MiB
      Projectors: 0.43 MiB
      PW-descriptor: 57.65 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   147     0.1471
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   140     0.1456

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1471

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 00:31:56    -9.420579  +0.52  -1.63    -2.0000         101
iter:   2 00:33:47    -9.839894  +0.02  -4.25c   -2.0000          18
iter:   3 00:36:22    -9.870250  +0.15  -4.31c   -2.0000          25
iter:   4 00:38:14    -9.797013  +0.38  -4.26c   -2.0000          18
iter:   5 00:46:32    -9.909358  +0.41  -1.67    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:   6 00:48:12   -10.005912  -0.18  -3.03    -2.0000           7
iter:   7 00:49:02   -10.182306  -0.78  -3.04    -2.0000           8
iter:   8 00:59:30   -10.280563  -0.81  -1.69    -2.0000         101
iter:   9 01:00:32   -10.396199  -0.49  -1.75    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  10 01:02:37   -10.387263  -1.22  -2.22    -2.0000          14
iter:  11 01:03:14   -10.428403  -1.53  -3.62    -2.0000           6
iter:  12 01:04:29   -10.533751  -1.21  -3.03    -2.0000          12
iter:  13 01:06:33   -10.627130  -0.67  -3.07    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  14 01:07:42   -10.695470  -0.89  -0.83    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  15 01:09:22   -10.614559  -1.23  -2.77    -2.0000           8
iter:  16 01:10:25   -10.647836  -1.20  -2.68    -2.0000          10
iter:  17 01:11:27   -10.687667  -1.08  -3.56    -2.0000          10
iter:  18 01:12:10   -10.711157  -1.29  -3.44    -2.0000           7
iter:  19 01:22:38   -10.734953  -0.87  -1.71    -2.0000         101
iter:  20 01:25:33   -10.761180  -0.96  -3.72    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  21 01:27:14   -10.944839  -1.12  -3.15    -2.0000           9
iter:  22 01:28:16   -11.134161  -0.85  -3.10    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  23 01:29:50   -10.750657  -1.49  -3.76    -2.0000           6
iter:  24 01:30:27   -10.777219  -1.47  -3.66    -2.0000           6
iter:  25 01:31:11   -10.772154  -0.93  -3.97    -2.0000           7
iter:  26 01:31:29   -10.791874  -1.72  -4.22c   -2.0000           3
iter:  27 01:32:00   -10.800461  -2.01  -4.05c   -2.0000           5
iter:  28 01:32:44   -10.806489  -1.51  -4.18c   -2.0000           7
iter:  29 01:33:28   -10.814706  -1.28  -4.34c   -2.0000           7
iter:  30 01:34:23   -10.822798  -1.15  -4.77c   -2.0000           9
iter:  31 01:35:26   -10.841631  -0.60  -2.47    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  32 01:36:53   -10.853593  -1.91  -3.48    -2.0000           7
iter:  33 01:37:37   -10.864868  -1.75  -3.59    -2.0000           7
iter:  34 01:38:14   -10.868333  -1.23  -2.92    -2.0000           6
iter:  35 01:39:29   -10.880918  -1.77  -3.43    -2.0000          12
iter:  36 01:40:25   -10.885453  -2.16  -3.12    -2.0000           9
iter:  37 01:41:08   -10.887951  -2.36  -3.24    -2.0000           7
iter:  38 01:42:11   -10.888720c -2.07  -3.19    -2.0000          10
iter:  39 01:43:00   -10.890496c -2.80  -3.93    -2.0000           8
iter:  40 01:43:50   -10.890944c -2.54  -2.74    -2.0000           8
iter:  41 01:44:34   -10.891261c -2.81  -3.50    -2.0000           7
iter:  42 01:45:17   -10.891578c -3.23  -3.44    -2.0000           7
iter:  43 01:46:01   -10.891755c -3.23  -3.89    -2.0000           7
iter:  44 01:46:38   -10.892031c -3.22  -3.66    -2.0000           6
iter:  45 01:47:28   -10.892300c -2.76  -3.76    -2.0000           8
iter:  46 01:48:18   -10.892554c -2.86  -3.95    -2.0000           8
iter:  47 01:49:01   -10.892711c -3.28  -3.64    -2.0000           7
iter:  48 01:49:39   -10.892841c -3.54  -1.86    -2.0000           6
iter:  49 01:50:29   -10.893134c -2.98  -2.66    -2.0000           8
iter:  50 01:51:12   -10.893652c -3.12  -3.51    -2.0000           7
iter:  51 01:52:21   -10.895045c -2.81  -3.69    -2.0000          11
iter:  52 01:53:23   -10.894576c -1.82  -2.15    -2.0000          10
iter:  53 01:54:25   -10.897101c -1.19  -2.59    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  54 01:55:34   -11.219015  -0.67  -0.82    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  55 01:56:56   -11.452176  -0.88  -3.79    -2.0000           4
iter:  56 01:57:27   -11.667062  -1.07  -3.46    -2.0000           5
iter:  57 01:58:10   -11.763554  -0.87  -4.00    -2.0000           7
iter:  58 01:58:54   -11.686214  -0.14  -3.75    -2.0000           7
iter:  59 01:59:44   -11.810997  -1.92  -4.74c   -2.0000           8
iter:  60 02:00:15   -11.813535  -2.16  -4.62c   -2.0000           5
iter:  61 02:00:59   -11.819007  -2.18  -4.13c   -2.0000           7
iter:  62 02:01:36   -11.820844  -2.07  -4.53c   -2.0000           6
iter:  63 02:02:20   -11.821283c -2.09  -3.91    -2.0000           7
iter:  64 02:02:51   -11.822849c -3.14  -4.32c   -2.0000           5
iter:  65 02:03:22   -11.823060c -3.48  -4.26c   -2.0000           5
iter:  66 02:03:53   -11.823247c -3.48  -3.93    -2.0000           5
iter:  67 02:04:37   -11.823138c -2.86  -4.14c   -2.0000           7
iter:  68 02:05:02   -11.823343c -4.14  -4.03c   -2.0000           4
iter:  69 02:05:08   -11.823358c -4.55  -4.08c   -2.0000           1
iter:  70 02:05:46   -11.823371c -4.71  -4.09c   -2.0000           6
iter:  71 02:06:17   -11.823376c -4.56  -4.32c   -2.0000           5
iter:  72 02:07:00   -11.823381c -4.46  -4.84c   -2.0000           7
iter:  73 02:07:38   -11.823391c -4.67  -3.86    -2.0000           6
iter:  74 02:08:03   -11.823400c -5.04  -4.80c   -2.0000           4
iter:  75 02:08:40   -11.823400c -4.42  -3.61    -2.0000           6
iter:  76 02:08:59   -11.823406c -4.94  -4.51c   -2.0000           3
iter:  77 02:09:05   -11.823409c -5.25  -4.07c   -2.0000           1
iter:  78 02:09:18   -11.823410c -5.18  -4.52c   -2.0000           2
iter:  79 02:09:24   -11.823411c -5.82  -4.76c   -2.0000           1
iter:  80 02:09:30   -11.823411c -6.34  -5.00c   -2.0000           1
iter:  81 02:09:36   -11.823411c -6.77  -4.71c   -2.0000           1
iter:  82 02:09:43   -11.823412c -6.48  -4.40c   -2.0000           1
iter:  83 02:10:02   -11.823412c -5.64  -4.41c   -2.0000           3
iter:  84 02:10:20   -11.823412c -6.04  -4.54c   -2.0000           3
iter:  85 02:10:39   -11.823412c -6.13  -4.71c   -2.0000           3
iter:  86 02:10:45   -11.823412c -6.08  -4.24c   -2.0000           1
iter:  87 02:11:04   -11.823413c -5.77  -4.72c   -2.0000           3
iter:  88 02:11:10   -11.823413c -6.36  -5.03c   -2.0000           1
iter:  89 02:11:16   -11.823413c -6.80  -5.15c   -2.0000           1
iter:  90 02:11:23   -11.823413c -7.04  -5.21c   -2.0000           1
iter:  91 02:11:29   -11.823413c -7.15  -4.82c   -2.0000           1
iter:  92 02:11:35   -11.823413c -6.74  -4.72c   -2.0000           1
iter:  93 02:11:42   -11.823413c -6.79  -4.54c   -2.0000           1
iter:  94 02:12:19   -11.823412c -5.44  -4.31c   -2.0000           6
iter:  95 02:12:44   -11.823413c -6.18  -4.04c   -2.0000           4
iter:  96 02:12:50   -11.823413c -5.99  -4.42c   -2.0000           1
iter:  97 02:13:28   -11.823412c -5.48  -4.67c   -2.0000           6
iter:  98 02:14:05   -11.823413c -6.83  -4.60c   -2.0000           6
iter:  99 02:14:11   -11.823413c -6.71  -4.61c   -2.0000           1
iter: 100 02:14:49   -11.823412c -5.54  -4.31c   -2.0000           6
iter: 101 02:15:26   -11.823413c -6.90  -4.18c   -2.0000           6
iter: 102 02:15:32   -11.823413c -7.08  -4.90c   -2.0000           1
iter: 103 02:16:10   -11.823412c -5.59  -4.70c   -2.0000           6
iter: 104 02:16:35   -11.823413c -7.52c -4.23c   -2.0000           4

Occupied states converged after 202 e/g evaluations
Unoccupied states are not converged.

Converged after 104 iterations.

Dipole moment: (0.393463, -0.225046, 0.323669) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.494516)
   1 H  ( 0.000000,  0.000000, -0.008072)
   2 H  ( 0.000000,  0.000000, -0.000718)
   3 H  ( 0.000000,  0.000000, -0.008182)

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

Kinetic:        +16.440298
Potential:      -15.517600
External:        +0.000000
XC:             -12.746163
Entropy (-ST):   +0.000000
Local:           +0.000051
SIC:             +0.000000
--------------------------
Free energy:    -11.823413
Extrapolated:   -11.823413

Spin contamination: 0.016999 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.86300    1.00000    -27.10443    1.00000
    1    -16.05272    1.00000    -16.56222    1.00000
    2    -15.69757    1.00000    -16.41193    1.00000
    3    -10.02209    0.00000    -13.65668    1.00000
    4     -1.34280    0.00000     -2.57842    0.00000
    5     -0.01189    0.00000     -1.56264    1.00000
    6      0.18100    0.00000     -0.59134    0.00000
    7      0.29200    0.00000     -0.57428    0.00000
    8      0.31829    0.00000     -0.31675    0.00000
    9      0.32885    0.00000     -0.09887    0.00000
   10      0.35098    0.00000      0.20204    0.00000
   11      0.45452    0.00000      0.26380    0.00000
   12      0.63182    0.00000      0.32189    0.00000
   13      1.08301    0.00000      0.36555    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.806     2.806   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.790     0.163   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.070     0.070   0.0% |
 Communicate:                                0.046     0.046   0.0% |
 Poisson:                                    0.005     0.005   0.0% |
 XC 3D grid:                                 2.505     2.505   0.0% |
PWDescriptor:                                0.588     0.588   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                7039.763     0.294   0.0% |
 Apply H:                                    0.542     0.541   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.813     0.000   0.0% |
  Atomic density matrices:                   0.003     0.003   0.0% |
  Mix:                                       2.343     2.343   0.0% |
  Multipole moments:                         0.002     0.002   0.0% |
  Pseudo density:                            0.464     0.464   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                7027.808     1.579   0.0% |
  Get Search Direction:                      4.077     4.077   0.1% |
  Inner loop:                             7021.489     9.629   0.1% |
   Energy and gradients:                   623.225     0.539   0.0% |
    Unitary gradients:                       1.931     1.931   0.0% |
    e/g grid calculations:                 620.755     5.274   0.1% |
     Apply H:                              615.481   614.117   8.7% |--|
      HMM T:                                 1.364     1.364   0.0% |
   Unitary matrix:                           0.359     0.359   0.0% |
   Update Kohn-Sham energy:               6388.276     2.461   0.0% |
    Density:                              3150.494     0.030   0.0% |
     Atomic density matrices:                1.366     1.366   0.0% |
     Mix:                                 2653.943  2653.943  37.6% |--------------|
     Multipole moments:                      1.499     1.499   0.0% |
     Pseudo density:                       493.657   493.635   7.0% |--|
      Symmetrize density:                    0.022     0.022   0.0% |
    Hamiltonian:                          3235.321   181.505   2.6% ||
     Atomic:                                 0.253     0.249   0.0% |
      XC Correction:                         0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:         81.318    81.318   1.2% |
     Communicate:                           53.485    53.485   0.8% |
     New Kinetic Energy:                     0.824     0.824   0.0% |
     Poisson:                                5.364     5.364   0.1% |
     XC 3D grid:                          2912.572  2912.572  41.3% |----------------|
  Orthonormalize:                            0.663     0.025   0.0% |
   calc_s_matrix:                            0.082     0.082   0.0% |
   inverse-cholesky:                         0.045     0.045   0.0% |
   projections:                              0.383     0.383   0.0% |
   rotate_psi_s:                             0.128     0.128   0.0% |
 Hamiltonian:                                2.853     0.157   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.070     0.070   0.0% |
  Communicate:                               0.047     0.047   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.004     0.004   0.0% |
  XC 3D grid:                                2.573     2.573   0.0% |
 Orthonormalize:                             0.009     0.000   0.0% |
  Orthonormalize:                            0.009     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.003     0.003   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              5.439     0.003   0.0% |
  calc_h_matrix:                             5.419     0.015   0.0% |
   Apply H:                                  5.403     5.390   0.1% |
    HMM T:                                   0.013     0.013   0.0% |
  diagonalize:                               0.010     0.010   0.0% |
  rotate_psi:                                0.008     0.008   0.0% |
 projections:                                0.005     0.005   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.751     7.751   0.1% |
-------------------------------------------------------------------
Total:                                              7053.698 100.0%

Memory usage: 1.64 GiB
Date: Sun Oct 22 02:16:42 2023
