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

User:   aes38@compute-56
Date:   Sun Oct 22 13:23:02 2023
Arch:   x86_64
Pid:    2035552
CWD:    /users/home/aes38/Rydberg/new/ammonia/SCAN/secondext
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/pw/secondext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: 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 

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: 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: 1208.71 MiB
  Calculator: 91.88 MiB
    Density: 23.18 MiB
      Arrays: 12.45 MiB
      Localized functions: 10.73 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.51 MiB
      Arrays: 9.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.26 MiB
    Wavefunctions: 59.20 MiB
      Arrays psit_nG: 1.05 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.32 MiB
      PW-descriptor: 57.64 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   Number of RI-basis functions 0

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: 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 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 294*288*280 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1208.71 MiB
  Calculator: 92.95 MiB
    Density: 23.18 MiB
      Arrays: 12.45 MiB
      Localized functions: 10.73 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.58 MiB
      Arrays: 9.25 MiB
      XC: 1.07 MiB
      Poisson: 0.00 MiB
      vbar: 0.26 MiB
    Wavefunctions: 59.20 MiB
      Arrays psit_nG: 1.05 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.32 MiB
      PW-descriptor: 57.64 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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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 *            |                                                    |  
 |            |                                                    |  
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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 13:26:54   -11.706682  -0.89  -3.55    -2.0000           8
iter:   2 13:28:27   -11.729641  -1.50  -3.92    -2.0000           8
iter:   3 13:30:01   -11.733368  -1.46  -3.80    -2.0000           8
iter:   4 13:31:45   -11.735405  -1.37  -4.25c   -2.0000           9
iter:   5 13:33:18   -11.725458  -0.93  -4.07c   -2.0000           8
iter:   6 13:35:38   -11.717869  -0.68  -4.06c   -2.0000          12
iter:   7 13:37:57   -11.747631  -1.42  -2.84    -2.0000          12
iter:   8 13:57:28   -11.756085  -1.64  -1.51    -2.0000         101
iter:   9 14:36:18   -11.753752  -1.04  -2.30    -2.0000         101
iter:  10 14:41:07   -11.752870c -1.60  -3.29    -2.0000          25
iter:  11 14:44:56   -11.754707c -1.71  -3.54    -2.0000          20
iter:  12 15:04:24   -11.745971  -1.49  -1.52    -2.0000         101
iter:  13 15:19:48   -11.901681  +0.26  -1.75    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  14 15:21:58   -11.711496  -1.29  -4.13c   -2.0000           6
iter:  15 15:23:54   -11.725688  -1.14  -3.62    -2.0000          10
iter:  16 15:25:15   -11.755423  -2.02  -2.88    -2.0000           7
iter:  17 15:28:20   -11.754987  -1.71  -3.68    -2.0000          16
iter:  18 15:29:41   -11.760069  -2.51  -3.09    -2.0000           7
iter:  19 15:31:14   -11.761198  -2.37  -3.95    -2.0000           8
iter:  20 15:32:35   -11.762385c -2.48  -3.24    -2.0000           7
iter:  21 15:34:30   -11.766100  -2.24  -2.30    -2.0000          10
iter:  22 15:36:26   -11.768888  -2.33  -3.53    -2.0000          10
iter:  23 15:38:21   -11.773051  -2.14  -2.08    -2.0000          10
iter:  24 15:39:30   -11.783995  -1.96  -3.56    -2.0000           6
iter:  25 15:41:26   -11.798034  -1.23  -3.93    -2.0000          10
iter:  26 15:43:22   -11.777409  -0.58  -3.99    -2.0000          10
iter:  27 15:45:06   -11.810123  -1.85  -4.06c   -2.0000           9
iter:  28 15:47:02   -11.812290  -2.17  -4.83c   -2.0000          10
iter:  29 15:49:09   -11.815710  -2.05  -4.64c   -2.0000          11
iter:  30 15:51:05   -11.813297c -1.16  -4.04c   -2.0000          10
iter:  31 15:53:01   -11.824551  -1.63  -4.49c   -2.0000          10
iter:  32 15:54:57   -11.823627  -0.51  -3.05    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  33 15:57:40   -11.182750  -0.99  -4.23c   -2.0000           8
iter:  34 15:59:12   -11.300902  -1.10  -3.96    -2.0000           8
iter:  35 16:00:56   -11.398874  -0.94  -3.33    -2.0000           9
iter:  36 16:02:41   -11.491662  -0.97  -3.93    -2.0000           9
iter:  37 16:04:48   -11.578754  -1.30  -4.35c   -2.0000          11
iter:  38 16:06:44   -11.640577  -1.58  -3.60    -2.0000          10
iter:  39 16:08:51   -11.673746  -1.32  -3.42    -2.0000          11
iter:  40 16:11:01   -11.628224  -0.35  -3.83    -2.0000          11
iter:  41 16:12:57   -11.699337  -1.93  -3.95    -2.0000          10
iter:  42 16:14:52   -11.702204  -1.89  -3.38    -2.0000          10
iter:  43 16:17:23   -11.708575  -1.07  -4.44c   -2.0000          13
iter:  44 16:19:54   -11.712805  -0.85  -3.96    -2.0000          13
iter:  45 16:22:36   -11.651001  -0.22  -3.28    -2.0000          14
iter:  46 16:25:43   -11.731484  -1.24  -4.02c   -2.0000          16
iter:  47 16:28:48   -11.698350  -0.57  -4.17c   -2.0000          16
iter:  48 16:32:05   -11.738491  -1.46  -3.72    -2.0000          17
iter:  49 16:34:58   -11.720439  -0.85  -2.83    -2.0000          15
iter:  50 16:37:17   -11.741069  -2.15  -4.02c   -2.0000          12
iter:  51 16:40:33   -11.742485  -2.27  -4.30c   -2.0000          17
iter:  52 16:43:26   -11.743482c -2.30  -2.63    -2.0000          15
iter:  53 16:47:16   -11.734452  -1.21  -4.23c   -2.0000          20
iter:  54 16:50:32   -11.739877  -1.43  -3.43    -2.0000          17
iter:  55 17:10:05   -11.724518  -0.72  -1.98    -2.0000         101
iter:  56 17:31:27   -11.756136  -0.83  -1.60    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  57 17:34:56   -11.734454  -1.43  -3.96    -2.0000           8
iter:  58 17:36:18   -11.740638  -2.29  -3.31    -2.0000           7
iter:  59 17:37:40   -11.742398  -2.49  -2.97    -2.0000           7
iter:  60 17:39:25   -11.743293c -2.16  -3.33    -2.0000           9
iter:  61 17:40:58   -11.741565c -1.46  -3.29    -2.0000           8
iter:  62 18:00:32   -11.743430c -2.06  -2.17    -2.0000         101
iter:  63 18:02:39   -11.742749c -1.80  -3.01    -2.0000          11
iter:  64 18:03:37   -11.740476c -1.59  -3.66    -2.0000           5
iter:  65 18:05:09   -11.699569  -0.73  -3.70    -2.0000           8
iter:  66 18:24:36   -11.737426  -1.59  -1.71    -2.0000         101
iter:  67 18:26:32   -11.739633  -1.46  -3.50    -2.0000          10
iter:  68 18:28:04   -11.648371  -0.48  -3.46    -2.0000           8
iter:  69 18:29:37   -11.736193  -1.44  -3.03    -2.0000           8
iter:  70 18:49:04   -11.730743  -1.04  -1.73    -2.0000         101
iter:  71 19:16:44   -11.732404  -1.14  -3.88    -2.0000          42
iter:  72 19:19:26   -11.741520  -1.66  -4.07c   -2.0000          14
iter:  73 19:21:58   -11.740771  -1.73  -3.40    -2.0000          13
iter:  74 19:24:19   -11.743603c -2.40  -3.29    -2.0000          12
iter:  75 19:27:02   -11.743680c -1.94  -3.65    -2.0000          14
iter:  76 19:29:34   -11.744390c -3.06  -3.73    -2.0000          13
iter:  77 19:32:06   -11.744567c -3.32  -3.25    -2.0000          13
iter:  78 19:51:45   -11.745446c -1.96  -1.72    -2.0000         101
iter:  79 20:30:51   -11.745131c -3.68  -1.73    -2.0000         101
iter:  80 20:32:58   -11.745025c -2.20  -2.84    -2.0000          11
iter:  81 20:38:01   -11.745174c -2.16  -1.91    -2.0000          26
iter:  82 20:40:09   -11.745276c -3.02  -3.53    -2.0000          11
iter:  83 20:40:20   -11.745299c -3.05  -4.07c   -2.0000           1
iter:  84 20:42:51   -11.742449c -1.61  -3.83    -2.0000          13
iter:  85 20:44:23   -11.745073c -1.99  -3.28    -2.0000           8
iter:  86 21:03:51   -11.748181  -2.54  -1.72    -2.0000         101
iter:  87 21:43:14   -11.743735  -2.18  -1.70    -2.0000         101
iter:  88 21:45:02   -11.744758  -2.53  -2.54    -2.0000           9
iter:  89 22:04:54   -11.746176c -2.25  -1.69    -2.0000         101
iter:  90 22:20:36   -11.771071  -0.94  -1.61    -2.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  91 22:27:28   -11.744455  -2.34  -3.25    -2.0000          21
iter:  92 22:28:26   -11.745251  -3.02  -3.25    -2.0000           5
iter:  93 22:29:14   -11.745507c -3.54  -3.45    -2.0000           4
iter:  94 22:34:08   -11.745126c -1.94  -3.53    -2.0000          25
iter:  95 22:38:03   -11.745618c -3.34  -4.12c   -2.0000          20
iter:  96 22:38:26   -11.745645c -3.31  -3.72    -2.0000           2
iter:  97 22:58:07   -11.660722  -1.26  -1.77    -2.0000         101
iter:  98 23:17:46   -11.745807  -2.66  -2.00    -2.0000         101
iter:  99 23:57:51   -11.744557  -1.59  -2.16    -2.0000         101
iter: 100 00:01:11   -11.744894c -2.17  -3.35    -2.0000          17
iter: 101 00:05:18   -11.745885c -3.24  -4.13c   -2.0000          21
iter: 102 00:08:12   -11.745959c -3.01  -3.08    -2.0000          15
iter: 103 00:11:45   -11.746027c -3.79  -2.67    -2.0000          18
iter: 104 00:15:06   -11.746040c -2.95  -2.99    -2.0000          17
iter: 105 00:18:00   -11.746104c -3.17  -1.73    -2.0000          15
iter: 106 00:37:51   -11.749541c -1.92  -1.76    -2.0000         101
iter: 107 01:00:47   -11.743376  -1.69  -2.93    -2.0000          16
iter: 108 01:02:45   -11.745719  -2.45  -4.01c   -2.0000          10
iter: 109 01:04:42   -11.746457c -2.78  -2.98    -2.0000          10
iter: 110 01:06:26   -11.746698c -3.31  -3.61    -2.0000           9
iter: 111 01:09:21   -11.746956c -2.58  -3.99    -2.0000          15
iter: 112 01:11:07   -11.747420c -2.41  -4.24c   -2.0000           9
iter: 113 01:30:48   -11.748651c -1.94  -1.68    -2.0000         101
iter: 114 01:50:36   -11.641206  -0.27  -1.59    -2.0000         101
iter: 115 01:54:43   -11.716983  -1.05  -3.41    -2.0000           8
iter: 116 01:56:52   -11.743831  -0.74  -4.51c   -2.0000          11
iter: 117 01:58:37   -11.776213  -1.10  -4.05c   -2.0000           9
iter: 118 02:00:34   -11.796961  -0.83  -3.47    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 119 02:04:06   -11.739207  -1.29  -3.93    -2.0000           7
iter: 120 02:05:39   -11.748795  -1.72  -3.64    -2.0000           8
iter: 121 02:08:22   -11.754006  -1.70  -2.40    -2.0000          14
iter: 122 02:10:44   -11.752518  -1.36  -3.64    -2.0000          12
iter: 123 02:12:19   -11.758515  -2.29  -4.14c   -2.0000           8
iter: 124 02:32:13   -11.760080  -2.50  -2.23    -2.0000         101
iter: 125 02:52:03   -11.763225  -1.89  -1.70    -2.0000         101
iter: 126 02:54:14   -11.740131  -0.82  -2.69    -2.0000          11
iter: 127 02:55:38   -11.752351  -1.09  -3.88    -2.0000           7
iter: 128 02:57:34   -11.792822  -0.96  -1.64    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 129 03:26:31   -11.760725  -1.95  -3.71    -2.0000          47
iter: 130 03:29:40   -11.764159  -2.46  -4.40c   -2.0000          16
iter: 131 03:49:32   -11.766575  -2.04  -1.69    -2.0000         101
iter: 132 03:52:05   -11.768422  -2.09  -4.28c   -2.0000          13
iter: 133 03:54:51   -11.770888  -2.06  -3.94    -2.0000          14
iter: 134 03:58:11   -11.773679  -1.33  -2.80    -2.0000          17
iter: 135 04:02:53   -11.782803  -1.33  -4.06c   -2.0000          24
iter: 136 04:04:51   -11.729328  -0.17  -3.15    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 137 04:09:22   -11.740812  -0.64  -2.48    -2.0000           9
iter: 138 04:10:32   -11.774776  -1.35  -4.04c   -2.0000           6
iter: 139 04:11:55   -11.789078  -1.68  -3.81    -2.0000           7
iter: 140 04:14:04   -11.794000  -1.85  -2.94    -2.0000          11
iter: 141 04:16:58   -11.779221  -0.94  -3.91    -2.0000          15
iter: 142 04:19:07   -11.795133  -1.66  -3.43    -2.0000          11
iter: 143 04:38:50   -11.798569  -1.55  -1.65    -2.0000         101
iter: 144 04:44:40   -11.778742  -0.83  -1.62    -2.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 145 04:48:59   -11.817938  -1.62  -3.55    -2.0000           9
iter: 146 04:51:08   -11.530553  +0.13  -4.15c   -2.0000          11
iter: 147 04:54:40   -11.775802  -0.82  -2.88    -2.0000          18
iter: 148 04:58:01   -11.807122  -1.56  -3.62    -2.0000          17
iter: 149 04:59:46   -11.813168  -1.39  -3.57    -2.0000           9
iter: 150 05:02:18   -11.817454  -1.15  -3.11    -2.0000          13
iter: 151 05:04:27   -11.829255  -1.20  -4.18c   -2.0000          11
iter: 152 05:06:25   -11.815672  -0.68  -2.69    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 153 05:09:23   -11.730520  -0.93  -3.96    -2.0000           6
iter: 154 05:11:22   -11.761464  -0.57  -4.20c   -2.0000          10
iter: 155 05:13:43   -11.763325  -0.53  -1.76    -2.0000          12
iter: 156 05:33:31   -11.805331  -1.76  -1.66    -2.0000         101
iter: 157 05:53:55   -11.811300  -1.61  -1.58    -2.0000         101
iter: 158 06:34:04   -11.813424  -1.74  -1.59    -2.0000         101
iter: 159 06:54:11   -11.822297  -1.22  -1.64    -2.0000         101
iter: 160 07:08:07   -11.759907  -0.77  -0.76    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 161 07:10:17   -11.864831  -0.59  -0.74    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 162 07:49:31   -11.939310  +0.22  -2.04    -2.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter: 163 07:54:31   -11.795241  -1.52  -3.75    -2.0000           8
iter: 164 07:56:27   -11.800487  -1.22  -3.69    -2.0000           9
iter: 165 07:58:23   -11.806510  -2.21  -3.68    -2.0000           9
iter: 166 08:00:07   -11.807355  -1.64  -3.70    -2.0000           8
iter: 167 08:02:04   -11.808435c -1.61  -3.44    -2.0000           9
iter: 168 08:04:19   -11.810302c -1.61  -4.21c   -2.0000          11
iter: 169 08:06:06   -11.811914c -2.52  -3.77    -2.0000           9
iter: 170 08:07:28   -11.812370c -2.77  -3.67    -2.0000           7
iter: 171 08:08:53   -11.813148c -2.90  -3.47    -2.0000           7
iter: 172 08:10:28   -11.812686c -2.02  -3.63    -2.0000           8
iter: 173 08:11:40   -11.813862c -3.03  -3.24    -2.0000           6
iter: 174 08:12:52   -11.814033c -3.10  -3.95    -2.0000           6
iter: 175 08:14:27   -11.814220c -2.69  -4.43c   -2.0000           8
iter: 176 08:15:51   -11.814525c -2.19  -3.64    -2.0000           7
iter: 177 08:17:26   -11.815069c -2.44  -4.11c   -2.0000           8
iter: 178 08:18:26   -11.815792c -2.55  -3.90    -2.0000           5
iter: 179 08:20:25   -11.812150c -0.98  -4.56c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 180 08:24:49   -12.266937  -0.69  -1.62    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 181 08:27:01   -11.817599  -1.01  -0.78    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 182 08:29:13   -11.048693  -1.00  -0.66    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 183 08:32:12   -12.494046  -0.99  -4.23c   -2.0000           6
iter: 184 08:33:35   -12.695603  -1.10  -4.11c   -2.0000           7
iter: 185 08:34:59   -12.755949  -0.34  -3.69    -2.0000           7
iter: 186 08:36:32   -12.806132  -0.49  -4.12c   -2.0000           8
iter: 187 08:37:53   -12.852902  -1.64  -3.75    -2.0000           7
iter: 188 08:39:03   -12.855956  -2.03  -4.55c   -2.0000           6
iter: 189 08:40:25   -12.860599  -1.76  -3.42    -2.0000           7
iter: 190 08:41:46   -12.861526  -1.86  -3.08    -2.0000           7
iter: 191 08:43:07   -12.863228c -2.43  -3.30    -2.0000           7
iter: 192 08:44:28   -12.863790c -3.13  -3.78    -2.0000           7
iter: 193 08:45:14   -12.863932c -3.68  -4.64c   -2.0000           4
iter: 194 08:46:00   -12.864014c -3.83  -4.22c   -2.0000           4
iter: 195 08:46:46   -12.863973c -3.20  -4.18c   -2.0000           4
iter: 196 08:46:58   -12.864061c -4.17  -4.36c   -2.0000           1
iter: 197 08:47:45   -12.864078c -4.59  -4.75c   -2.0000           4
iter: 198 08:48:31   -12.864090c -4.18  -4.27c   -2.0000           4
iter: 199 08:50:17   -12.864103c -4.19  -4.20c   -2.0000           6
iter: 200 08:51:30   -12.864054c -3.24  -2.25    -2.0000           6
iter: 201 08:52:18   -12.864134c -4.33  -4.47c   -2.0000           4
iter: 202 08:52:30   -12.864138c -4.74  -4.14c   -2.0000           1
iter: 203 08:53:42   -12.864140c -4.15  -3.94    -2.0000           6
iter: 204 08:53:54   -12.864138c -4.04  -4.10c   -2.0000           1
iter: 205 08:54:06   -12.864147c -5.11  -4.23c   -2.0000           1
iter: 206 08:54:18   -12.864147c -5.42  -4.25c   -2.0000           1
iter: 207 08:54:30   -12.864147c -5.26  -4.51c   -2.0000           1
iter: 208 08:54:42   -12.864147c -5.46  -4.72c   -2.0000           1
iter: 209 08:54:53   -12.864147c -6.00  -5.22c   -2.0000           1
iter: 210 08:55:05   -12.864148c -6.23c -5.31c   -2.0000           1

Occupied states converged after 129 e/g evaluations
Unoccupied states are not converged.

Converged after 210 iterations.

Dipole moment: (-0.418346, -0.243186, 0.336959) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.512794)
   1 H  ( 0.000000,  0.000000, -0.005053)
   2 H  ( 0.000000,  0.000000, -0.005172)
   3 H  ( 0.000000,  0.000000,  0.001792)

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

Kinetic:        +15.393436
Potential:      -14.313093
External:        +0.000000
XC:             -13.927559
Entropy (-ST):   +0.000000
Local:           -0.016933
SIC:             +0.000000
--------------------------
Free energy:    -12.864148
Extrapolated:   -12.864148

Spin contamination: 0.027690 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.64332    1.00000    -28.42404    1.00000
    1    -16.45681    1.00000    -17.00920    1.00000
    2    -16.09481    1.00000    -16.91798    1.00000
    3     -9.03690    0.00000    -14.35906    1.00000
    4     -1.36310    0.00000     -2.24513    0.00000
    5     -0.28632    0.00000     -1.54362    1.00000
    6     -0.07946    0.00000     -0.32346    0.00000
    7      0.01649    0.00000     -0.24347    0.00000
    8      0.17288    0.00000     -0.03872    0.00000
    9      0.29323    0.00000      0.14402    0.00000
   10      0.32921    0.00000      0.25306    0.00000
   11      0.42613    0.00000      0.38012    0.00000
   12      0.43505    0.00000      0.41068    0.00000
   13      0.53882    0.00000      0.61953    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.231     2.231   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.777     0.123   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.044     0.044   0.0% |
 Communicate:                                0.169     0.169   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 7.436     7.436   0.0% |
PWDescriptor:                                0.427     0.427   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               70314.560     0.442   0.0% |
 Apply H:                                    1.769     1.768   0.0% |
  HMM T:                                     0.000     0.000   0.0% |
 Density:                                    2.571     0.000   0.0% |
  Atomic density matrices:                   0.011     0.011   0.0% |
  Mix:                                       2.218     2.218   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.343     0.343   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               70256.118     2.004   0.0% |
  Get Search Direction:                      5.157     5.157   0.0% |
  Inner loop:                            70248.129    39.052   0.1% |
   Energy and gradients:                 10621.003     2.157   0.0% |
    Unitary gradients:                       8.345     8.345   0.0% |
    e/g grid calculations:               10610.501    23.430   0.0% |
     Apply H:                            10587.071 10584.129  15.0% |-----|
      HMM T:                                 2.942     2.942   0.0% |
   Unitary matrix:                           1.620     1.620   0.0% |
   Update Kohn-Sham energy:              59586.454     8.343   0.0% |
    Density:                             14834.847     0.120   0.0% |
     Atomic density matrices:               52.958    52.958   0.1% |
     Mix:                                12720.184 12720.184  18.1% |------|
     Multipole moments:                      2.077     2.077   0.0% |
     Pseudo density:                      2059.508  2059.416   2.9% ||
      Symmetrize density:                    0.092     0.092   0.0% |
    Hamiltonian:                         44743.263   776.946   1.1% |
     Atomic:                                 1.190     1.170   0.0% |
      XC Correction:                         0.020     0.020   0.0% |
     Calculate atomic Hamiltonians:        258.385   258.385   0.4% |
     Communicate:                          366.011   366.011   0.5% |
     New Kinetic Energy:                     3.204     3.204   0.0% |
     Poisson:                               20.052    20.052   0.0% |
     XC 3D grid:                         43317.476 43317.476  61.6% |------------------------|
  Orthonormalize:                            0.829     0.042   0.0% |
   calc_s_matrix:                            0.128     0.128   0.0% |
   inverse-cholesky:                         0.080     0.080   0.0% |
   projections:                              0.495     0.495   0.0% |
   rotate_psi_s:                             0.083     0.083   0.0% |
 Hamiltonian:                                7.538     0.125   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.043     0.043   0.0% |
  Communicate:                               0.061     0.061   0.0% |
  New Kinetic Energy:                        0.000     0.000   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                7.307     7.307   0.0% |
 Orthonormalize:                             0.010     0.000   0.0% |
  Orthonormalize:                            0.010     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.002     0.002   0.0% |
   rotate_psi_s:                             0.000     0.000   0.0% |
 Subspace diag:                             46.109     0.006   0.0% |
  calc_h_matrix:                            46.020     0.028   0.0% |
   Apply H:                                 45.992    45.981   0.1% |
    HMM T:                                   0.012     0.012   0.0% |
  diagonalize:                               0.072     0.072   0.0% |
  rotate_psi:                                0.012     0.012   0.0% |
 projections:                                0.003     0.003   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      11.190    11.190   0.0% |
-------------------------------------------------------------------
Total:                                             70336.186 100.0%

Memory usage: 2.11 GiB
Date: Mon Oct 23 08:55:18 2023
