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

User:   aes38@compute-10
Date:   Fri Oct  6 00:18:29 2023
Arch:   x86_64
Pid:    32092
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/sic/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/complex/lcao/secondext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {checkgraderror: False,
                constraints: [[], []],
                excited_state: True,
                functional: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: lcao}
  nbands: nao
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 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: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P 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: 142.41 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 27.42 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.02 MiB
      C [qnM]: 0.04 MiB
      S, T [2 x qmm]: 0.07 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 0.91 MiB

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

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {checkgraderror: False,
                constraints: None,
                excited_state: True,
                functional: PZ-SIC,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: PM_PZ,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: True,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}

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

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

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

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: 192.12 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 27.42 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 1.02 MiB
      C [qnM]: 0.04 MiB
      S, T [2 x qmm]: 0.07 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 0.91 MiB

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

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

... initialized

Initializing position-dependent things.

              .----------------------------------------------------.  
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 |            |                   N                                |  
 |            |                 H   H                              |  
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 |            .----------------------------------------------------.  
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 *----------------------------------------------------*               

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 00:18:52    -8.680143         -15.65c   -0.0000
iter:   2 00:18:58    -8.763027         -15.66c   -0.0000
iter:   3 00:19:05    -8.775231         -15.62c   -0.0000
iter:   4 00:19:11    -8.775397         -15.54c   -0.0000
iter:   5 00:19:17    -8.775493c        -15.56c   -0.0000
iter:   6 00:19:23    -8.775499c        -15.45c   -0.0000
iter:   7 00:19:29    -8.911955  +0.85  -1.60    -0.0000
iter:   8 00:19:35    -8.940225  +0.14  -2.05    -0.0000
iter:   9 00:19:41    -8.838361  +1.18  -1.82    -0.0000
iter:  10 00:19:48    -8.986285  +0.40  -1.45    -0.0000
iter:  11 00:19:54    -8.975868  +0.52  -2.78    -0.0000
iter:  12 00:20:00    -8.871769  +0.56  -1.40    -0.0000
iter:  13 00:20:06    -8.853622  +0.90  -1.38    -0.0000
iter:  14 00:20:12    -8.914209  +0.58  -1.46    -0.0000
iter:  15 00:20:18    -8.816208  +1.12  -1.98    -0.0000
iter:  16 00:20:25    -8.993564  +1.07  -1.40    -0.0000
iter:  17 00:20:31    -8.921948  +1.23  -1.73    -0.0000
iter:  18 00:20:37    -8.927243  -0.35  -1.48    -0.0000
iter:  19 00:20:43    -8.931468  -0.89  -2.76    -0.0000
iter:  20 00:20:49    -8.933755  -1.03  -2.78    -0.0000
iter:  21 00:20:56    -8.927472  -0.17  -2.60    -0.0000
iter:  22 00:21:02    -8.937938  -0.40  -2.20    -0.0000
iter:  23 00:21:08    -8.935446  -0.42  -2.83    -0.0000
iter:  24 00:21:14    -8.935046c -0.99  -2.49    -0.0000
iter:  25 00:21:20    -8.935019c -0.98  -4.60c   -0.0000
iter:  26 00:21:27    -8.935649c -0.49  -2.11    -0.0000
iter:  27 00:21:33    -8.937324c -1.16  -2.68    -0.0000
iter:  28 00:21:39    -8.934002c -0.46  -2.44    -0.0000
iter:  29 00:21:45    -8.958840  +0.20  -1.48    -0.0000
iter:  30 00:21:51    -8.932860  +0.05  -1.77    -0.0000
iter:  31 00:21:57    -8.935574  -1.35  -1.70    -0.0000
iter:  32 00:22:04    -8.935906c -2.09  -3.19    -0.0000
iter:  33 00:22:10    -8.935988c -1.73  -2.72    -0.0000
iter:  34 00:22:16    -8.936073c -2.28  -3.37    -0.0000
iter:  35 00:22:22    -8.936986c -1.02  -2.57    -0.0000
iter:  36 00:22:28    -8.935879c -1.29  -2.92    -0.0000
iter:  37 00:22:35    -8.936051c -1.92  -2.81    -0.0000
iter:  38 00:22:41    -8.935826c -1.82  -3.16    -0.0000
iter:  39 00:22:47    -8.935912c -1.82  -3.37    -0.0000
iter:  40 00:22:53    -8.935998c -2.12  -3.90    -0.0000
iter:  41 00:22:59    -8.935573c -1.15  -2.88    -0.0000
iter:  42 00:23:05    -8.935857c -1.01  -3.43    -0.0000
iter:  43 00:23:12    -8.935946c -1.81  -2.63    -0.0000
iter:  44 00:23:18    -8.936069c -2.58  -3.42    -0.0000
iter:  45 00:23:24    -8.935569c -1.47  -2.85    -0.0000
iter:  46 00:23:30    -8.937507c -1.00  -2.13    -0.0000
iter:  47 00:23:36    -8.935992c -1.08  -2.50    -0.0000
iter:  48 00:23:42    -8.935987c -1.72  -2.47    -0.0000
iter:  49 00:23:49    -8.936050c -2.71  -3.36    -0.0000
iter:  50 00:23:55    -8.935528c -1.18  -2.82    -0.0000
iter:  51 00:24:01    -8.936134c -1.91  -2.62    -0.0000
iter:  52 00:24:07    -8.936028c -2.32  -3.05    -0.0000
iter:  53 00:24:13    -8.936039c -2.45  -4.41c   -0.0000
iter:  54 00:24:20    -8.936067c -2.67  -3.27    -0.0000
iter:  55 00:24:26    -8.936072c -2.79  -4.68c   -0.0000
iter:  56 00:24:32    -8.935958c -1.86  -2.57    -0.0000
iter:  57 00:24:38    -8.935942c -1.80  -4.48c   -0.0000
iter:  58 00:24:44    -8.935984c -1.69  -3.23    -0.0000
iter:  59 00:24:51    -8.936112c -2.35  -3.64    -0.0000
iter:  60 00:24:57    -8.935308c -1.22  -2.81    -0.0000
iter:  61 00:25:03    -8.936413c -0.43  -1.97    -0.0000
iter:  62 00:25:09    -8.910674  +0.60  -1.55    -0.0000
iter:  63 00:25:16    -8.935947  -1.89  -1.76    -0.0000
iter:  64 00:25:22    -8.936042  -1.88  -3.64    -0.0000
iter:  65 00:25:28    -8.935978c -1.93  -3.64    -0.0000
iter:  66 00:25:34    -8.935873c -1.77  -2.98    -0.0000
iter:  67 00:25:40    -8.935780c -1.58  -3.55    -0.0000
iter:  68 00:25:46    -8.935809c -0.99  -2.25    -0.0000
iter:  69 00:25:53    -8.936281c -2.03  -2.67    -0.0000
iter:  70 00:25:59    -8.935872c -1.80  -2.77    -0.0000
iter:  71 00:26:05    -8.935793c -1.88  -2.43    -0.0000
iter:  72 00:26:11    -8.935670c -1.71  -3.71    -0.0000
iter:  73 00:26:17    -8.935968c -2.05  -2.53    -0.0000
iter:  74 00:26:24    -8.936028c -2.91  -3.39    -0.0000
iter:  75 00:26:30    -8.935988c -2.38  -3.75    -0.0000
iter:  76 00:26:36    -8.936207c -1.51  -2.79    -0.0000
iter:  77 00:26:42    -8.936453c -1.26  -3.59    -0.0000
iter:  78 00:26:48    -8.935942c -1.50  -3.39    -0.0000
iter:  79 00:26:55    -8.936006c -2.29  -3.41    -0.0000
iter:  80 00:27:01    -8.935852c -1.62  -3.53    -0.0000
iter:  81 00:27:07    -8.936112c -2.36  -3.18    -0.0000
iter:  82 00:27:13    -8.936106c -2.30  -4.70c   -0.0000
iter:  83 00:27:19    -8.935942c -1.99  -3.16    -0.0000
iter:  84 00:27:26    -8.935987c -2.50  -3.87    -0.0000
iter:  85 00:27:32    -8.935931c -1.70  -3.06    -0.0000
iter:  86 00:27:38    -8.936043c -2.92  -3.45    -0.0000
iter:  87 00:27:44    -8.935990c -2.29  -3.58    -0.0000
iter:  88 00:27:50    -8.936072c -1.39  -3.14    -0.0000
iter:  89 00:27:57    -8.936039c -2.78  -2.91    -0.0000
iter:  90 00:28:03    -8.936049c -3.26  -4.14c   -0.0000
iter:  91 00:28:09    -8.935684c -1.09  -2.61    -0.0000
iter:  92 00:28:15    -8.936088c -2.71  -2.78    -0.0000
iter:  93 00:28:21    -8.935977c -2.17  -2.87    -0.0000
iter:  94 00:28:27    -8.936022c -2.55  -2.96    -0.0000
iter:  95 00:28:34    -8.936028c -2.51  -2.77    -0.0000
iter:  96 00:28:40    -8.936038c -2.56  -3.65    -0.0000
iter:  97 00:28:46    -8.936058c -3.59  -4.02c   -0.0000
iter:  98 00:28:52    -8.936054c -3.29  -4.53c   -0.0000
iter:  99 00:28:58    -8.936134c -0.82  -2.47    -0.0000
iter: 100 00:29:05    -8.936297c -0.89  -3.82    -0.0000
iter: 101 00:29:11    -8.936056c -3.18  -2.50    -0.0000
iter: 102 00:29:17    -8.936060c -3.18  -4.15c   -0.0000
iter: 103 00:29:23    -8.936058c -3.21  -4.66c   -0.0000
iter: 104 00:29:29    -8.936052c -3.59  -3.75    -0.0000
iter: 105 00:29:36    -8.936053c -3.84  -4.80c   -0.0000
iter: 106 00:29:42    -8.936050c -2.70  -3.44    -0.0000
iter: 107 00:29:48    -8.936057c -3.50  -3.82    -0.0000
iter: 108 00:29:54    -8.936054c -3.55  -4.09c   -0.0000
iter: 109 00:30:00    -8.936055c -3.90  -3.97    -0.0000
iter: 110 00:30:07    -8.936051c -3.29  -3.98    -0.0000
iter: 111 00:30:13    -8.936063c -3.05  -3.21    -0.0000
iter: 112 00:30:19    -8.936052c -3.01  -3.50    -0.0000
iter: 113 00:30:25    -8.936053c -4.48  -3.34    -0.0000
iter: 114 00:30:31    -8.936052c -3.75  -4.30c   -0.0000
iter: 115 00:30:38    -8.936053c -3.82  -4.23c   -0.0000
iter: 116 00:30:44    -8.936054c -4.40  -4.57c   -0.0000
iter: 117 00:30:50    -8.936052c -3.92  -4.42c   -0.0000
iter: 118 00:30:56    -8.936063c -2.53  -3.44    -0.0000
iter: 119 00:31:02    -8.936054c -2.66  -4.12c   -0.0000
iter: 120 00:31:09    -8.936054c -4.34  -3.56    -0.0000
iter: 121 00:31:15    -8.936054c -4.39  -5.69c   -0.0000
iter: 122 00:31:21    -8.936039c -2.64  -3.44    -0.0000
iter: 123 00:31:27    -8.936070c -2.71  -2.97    -0.0000
iter: 124 00:31:33    -8.936053c -3.70  -3.17    -0.0000
iter: 125 00:31:40    -8.936054c -4.97  -3.95    -0.0000
iter: 126 00:31:46    -8.936054c -4.99  -6.03c   -0.0000
iter: 127 00:31:52    -8.936053c -3.80  -3.92    -0.0000
iter: 128 00:31:58    -8.936053c -3.65  -4.73c   -0.0000
iter: 129 00:32:04    -8.936054c -4.15  -3.65    -0.0000
iter: 130 00:32:10    -8.936054c -4.63  -4.40c   -0.0000
iter: 131 00:32:17    -8.936054c -4.41  -4.38c   -0.0000
iter: 132 00:32:23    -8.936054c -4.90  -4.11c   -0.0000
iter: 133 00:32:29    -8.936053c -4.65  -5.46c   -0.0000
iter: 134 00:32:35    -8.936054c -4.54  -4.83c   -0.0000
iter: 135 00:32:41    -8.936054c -5.27  -5.31c   -0.0000
iter: 136 00:32:48    -8.936049c -3.18  -3.91    -0.0000
iter: 137 00:32:54    -8.936055c -4.12  -3.69    -0.0000
iter: 138 00:33:00    -8.936054c -4.49  -4.14c   -0.0000
iter: 139 00:33:06    -8.936054c -4.63  -4.73c   -0.0000
iter: 140 00:33:12    -8.936052c -3.41  -3.88    -0.0000
iter: 141 00:33:19    -8.936063c -2.52  -3.27    -0.0000
iter: 142 00:33:25    -8.936053c -4.28  -3.17    -0.0000
iter: 143 00:33:31    -8.936054c -5.45  -4.47c   -0.0000
iter: 144 00:33:37    -8.935958c -2.03  -3.15    -0.0000
iter: 145 00:33:44    -8.936054c -5.11  -3.13    -0.0000
iter: 146 00:33:50    -8.936054c -4.91  -4.51c   -0.0000
iter: 147 00:33:56    -8.936054c -4.65  -4.45c   -0.0000
iter: 148 00:34:02    -8.936054c -4.93  -4.13c   -0.0000
iter: 149 00:34:08    -8.936054c -5.03  -5.84c   -0.0000
iter: 150 00:34:15    -8.936058c -2.24  -2.80    -0.0000
iter: 151 00:34:21    -8.936058c -2.24  -6.08c   -0.0000
iter: 152 00:34:27    -8.936054c -5.79  -2.78    -0.0000
iter: 153 00:34:33    -8.936054c -5.97  -5.28c   -0.0000
iter: 154 00:34:39    -8.936054c -6.29c -5.84c   -0.0000

Occupied states converged after 308 e/g evaluations

Converged after 154 iterations.

Dipole moment: (-0.001065, -0.551263, 0.158767) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000002)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.399838)
   1 H  ( 0.000000,  0.000000, -0.004000)
   2 H  ( 0.000000,  0.000000, -0.004238)
   3 H  ( 0.000000,  0.000000, -0.004241)

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

Kinetic:        +11.373930
Potential:      -11.002450
External:        +0.000000
XC:             -11.858574
Entropy (-ST):   +0.000000
Local:           +0.096261
SIC:             +2.454779
--------------------------
Free energy:     -8.936054
Extrapolated:    -8.936054

Spin contamination: 0.958508 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.63826    1.00000    -35.88893    1.00000
    1    -23.86560    1.00000    -24.12061    1.00000
    2    -23.81352    1.00000    -23.87391    1.00000
    3     -2.69370    1.00000    -21.31246    1.00000
    4    -10.78664    0.00000     -2.56545    0.00000
    5     -3.01636    0.00000     -0.78963    0.00000
    6     -1.39093    0.00000     -0.40810    0.00000
    7      0.32572    0.00000      0.44081    0.00000
    8      0.65878    0.00000      1.11346    0.00000
    9      0.78572    0.00000      1.16687    0.00000
   10      0.93249    0.00000      1.92788    0.00000
   11      1.63868    0.00000      2.63597    0.00000
   12      1.86820    0.00000      3.10590    0.00000
   13      3.48162    0.00000      3.46153    0.00000
   14      3.58470    0.00000      3.68740    0.00000
   15      3.62451    0.00000      3.78032    0.00000
   16      6.79171    0.00000      6.90582    0.00000
   17      8.60122    0.00000      9.16844    0.00000
   18      8.61507    0.00000      9.32376    0.00000
   19      8.86968    0.00000      9.36591    0.00000
   20     10.01689    0.00000     10.38367    0.00000
   21     10.26911    0.00000     10.48988    0.00000
   22     10.28382    0.00000     10.76165    0.00000
   23     11.57937    0.00000     11.80775    0.00000
   24     11.60061    0.00000     11.95225    0.00000
   25     14.33396    0.00000     13.55512    0.00000
   26     15.90827    0.00000     15.78300    0.00000
   27     15.91149    0.00000     15.84560    0.00000
   28     19.88955    0.00000     19.55340    0.00000
   29     21.80958    0.00000     21.60790    0.00000
   30     21.89783    0.00000     21.66142    0.00000
   31     24.89203    0.00000     23.27376    0.00000
   32     35.72066    0.00000     35.59939    0.00000
   33     35.73812    0.00000     35.66734    0.00000
   34     40.08002    0.00000     40.23836    0.00000
   35     40.90775    0.00000     40.30357    0.00000
   36     43.24373    0.00000     43.02695    0.00000
   37     43.47119    0.00000     43.26451    0.00000
   38     46.42238    0.00000     45.70396    0.00000
   39     49.29278    0.00000     48.67387    0.00000
   40     49.34555    0.00000     48.70298    0.00000
   41     50.05970    0.00000     49.95133    0.00000
   42     50.20225    0.00000     50.21849    0.00000
   43     57.03163    0.00000     55.57282    0.00000
   44     62.95371    0.00000     62.18494    0.00000
   45     63.02790    0.00000     62.21109    0.00000
   46     67.38554    0.00000     66.43788    0.00000
   47     75.45533    0.00000     74.70765    0.00000
   48     75.49143    0.00000     74.85631    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    0    -27.40129    1.00000    1    -27.38159    1.00000
    3    -27.40108    1.00000    3    -27.38106    1.00000
    2    -27.33410    1.00000    0    -27.12426    1.00000
    4    -10.78426    0.00000    2    -23.30901    1.00000
    5     -3.01524    0.00000    4     -2.54732    0.00000
    1     -2.87462    1.00000    5     -0.78243    0.00000
    6     -1.38923    0.00000    6     -0.38663    0.00000
    7      0.32651    0.00000    7      0.44551    0.00000
    8      0.66546    0.00000    8      1.10281    0.00000
    9      0.78663    0.00000    9      1.17077    0.00000
   10      0.93828    0.00000   10      1.93092    0.00000
   11      1.62912    0.00000   11      2.63741    0.00000
   12      1.86867    0.00000   12      3.08902    0.00000
   13      3.48443    0.00000   13      3.46546    0.00000
   14      3.58280    0.00000   14      3.68525    0.00000
   15      3.62478    0.00000   15      3.78027    0.00000
   16      6.79174    0.00000   16      6.90109    0.00000
   17      8.60365    0.00000   17      9.17035    0.00000
   18      8.61785    0.00000   18      9.32258    0.00000
   19      8.86757    0.00000   19      9.36334    0.00000
   20     10.02297    0.00000   20     10.38571    0.00000
   21     10.26864    0.00000   21     10.48866    0.00000
   22     10.27769    0.00000   22     10.78295    0.00000
   24     11.57914    0.00000   23     11.80439    0.00000
   23     11.59734    0.00000   24     11.92811    0.00000
   25     14.33351    0.00000   25     13.54985    0.00000
   26     15.90848    0.00000   26     15.78229    0.00000
   27     15.91099    0.00000   27     15.84634    0.00000
   28     19.88966    0.00000   28     19.55738    0.00000
   29     21.80844    0.00000   29     21.60695    0.00000
   30     21.89756    0.00000   30     21.65272    0.00000
   31     24.89024    0.00000   31     23.27116    0.00000
   32     35.72142    0.00000   32     35.60080    0.00000
   33     35.73831    0.00000   33     35.66830    0.00000
   34     40.08048    0.00000   34     40.24029    0.00000
   35     40.90915    0.00000   35     40.30543    0.00000
   36     43.24425    0.00000   36     43.02743    0.00000
   37     43.47240    0.00000   37     43.27011    0.00000
   38     46.41931    0.00000   38     45.69798    0.00000
   39     49.29632    0.00000   40     48.67253    0.00000
   40     49.34455    0.00000   39     48.71054    0.00000
   41     50.05776    0.00000   41     49.94753    0.00000
   42     50.19855    0.00000   42     50.21243    0.00000
   43     57.03049    0.00000   43     55.56910    0.00000
   44     62.95256    0.00000   44     62.18299    0.00000
   45     63.02731    0.00000   45     62.20970    0.00000
   46     67.38476    0.00000   46     66.43709    0.00000
   47     75.45457    0.00000   47     74.70685    0.00000
   48     75.49074    0.00000   48     74.85368    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.885055 -11.120740  -0.235685    1.000  1.000
band:   1    2.243023  -2.665861  -0.422838    1.000  1.000
band:   2   11.058519 -11.292928  -0.234409    1.000  1.000
band:   3   10.885457 -11.121157  -0.235700    1.000  1.000
---------------------------------------------------------
Total       35.072054 -36.200686  -1.128632


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.807066 -11.094223  -0.287157    1.000  1.000
band:   1   10.789220 -11.069650  -0.280430    1.000  1.000
band:   2   11.095017 -11.573139  -0.478123    1.000  1.000
band:   3   10.789291 -11.069729  -0.280437    1.000  1.000
---------------------------------------------------------
Total       43.480594 -44.806741  -1.326147


Fermi level: inf

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

Timing:                                    incl.     excl.
-----------------------------------------------------------------
Basic WFS set positions:                   0.000     0.000   0.0% |
 Redistribute:                             0.000     0.000   0.0% |
Basis functions set positions:             0.016     0.016   0.0% |
LCAO WFS Initialize:                       0.810     0.040   0.0% |
 Hamiltonian:                              0.770     0.002   0.0% |
  Atomic:                                  0.000     0.000   0.0% |
   XC Correction:                          0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
  Communicate:                             0.048     0.048   0.0% |
  Hartree integrate/restrict:              0.032     0.032   0.0% |
  Poisson:                                 0.161     0.007   0.0% |
   Communicate from 1D:                    0.034     0.034   0.0% |
   Communicate from 2D:                    0.027     0.027   0.0% |
   Communicate to 1D:                      0.026     0.026   0.0% |
   Communicate to 2D:                      0.034     0.034   0.0% |
   FFT 1D:                                 0.012     0.012   0.0% |
   FFT 2D:                                 0.021     0.021   0.0% |
  XC 3D grid:                              0.519     0.519   0.1% |
  vbar:                                    0.006     0.006   0.0% |
P tci:                                     0.001     0.001   0.0% |
Redistribute:                              0.470     0.470   0.0% |
SCF-cycle:                               958.020     0.422   0.0% |
 Density:                                  0.120     0.000   0.0% |
  Atomic density matrices:                 0.085     0.085   0.0% |
  Mix:                                     0.034     0.034   0.0% |
  Multipole moments:                       0.000     0.000   0.0% |
  Normalize:                               0.000     0.000   0.0% |
  Pseudo density:                          0.001     0.001   0.0% |
   Calculate density matrix:               0.000     0.000   0.0% |
   Construct density:                      0.000     0.000   0.0% |
   Symmetrize density:                     0.000     0.000   0.0% |
 Direct Minimisation step:               952.911     0.042   0.0% |
  Broadcast gradients:                     0.011     0.011   0.0% |
  Calculate gradients:                   676.915     0.097   0.0% |
   Construct Gradient Matrix:            642.590     0.422   0.0% |
    Construct Density, Charge, adn DM:     0.394     0.394   0.0% |
    Get Pseudo Potential:                340.396     2.200   0.2% |
     ODD Hartree integrate:                2.076     2.076   0.2% |
     ODD Poisson:                        127.876    46.220   4.7% |-|
      Communicate from 1D:                20.206    20.206   2.1% ||
      Communicate from 2D:                17.321    17.321   1.8% ||
      Communicate to 1D:                  15.344    15.344   1.6% ||
      Communicate to 2D:                  21.673    21.673   2.2% ||
      FFT 1D:                              2.514     2.514   0.3% |
      FFT 2D:                              4.598     4.598   0.5% |
     ODD XC 3D grid:                     208.245   208.245  21.4% |--------|
    ODD Potential Matrices:                0.533     0.533   0.1% |
    PAW:                                 173.708     0.030   0.0% |
     Hartree-PAW:                          0.079     0.009   0.0% |
      ghat-PAW:                            0.070     0.070   0.0% |
     Wait for sum:                       173.588   173.588  17.8% |------|
     xc-PAW:                               0.010     0.010   0.0% |
    Potential matrix - PAW:              127.137   127.137  13.1% |----|
   DenseAtomicCorrection:                  0.023     0.023   0.0% |
   Distribute overlap matrix:             33.997    33.997   3.5% ||
   Potential matrix:                       0.034     0.034   0.0% |
   Residual:                               0.050     0.050   0.0% |
   Sum over cells:                         0.124     0.124   0.0% |
  Density:                                36.727     0.005   0.0% |
   Atomic density matrices:               26.045    26.045   2.7% ||
   Mix:                                   10.367    10.367   1.1% |
   Multipole moments:                      0.039     0.039   0.0% |
   Normalize:                              0.095     0.095   0.0% |
   Pseudo density:                         0.176     0.124   0.0% |
    Calculate density matrix:              0.035     0.035   0.0% |
    Construct density:                     0.010     0.010   0.0% |
    Symmetrize density:                    0.007     0.007   0.0% |
  Get Search Direction:                    0.173     0.173   0.0% |
  Hamiltonian:                           238.442     0.735   0.1% |
   Atomic:                                 0.098     0.096   0.0% |
    XC Correction:                         0.001     0.001   0.0% |
   Calculate atomic Hamiltonians:          0.120     0.120   0.0% |
   Communicate:                           14.932    14.932   1.5% ||
   Hartree integrate/restrict:            10.157    10.157   1.0% |
   New Kinetic Energy:                     0.073     0.037   0.0% |
    Pseudo part:                           0.036     0.036   0.0% |
   Poisson:                               51.309     2.112   0.2% |
    Communicate from 1D:                  10.873    10.873   1.1% |
    Communicate from 2D:                   8.542     8.542   0.9% |
    Communicate to 1D:                     8.641     8.641   0.9% |
    Communicate to 2D:                    11.187    11.187   1.1% |
    FFT 1D:                                3.550     3.550   0.4% |
    FFT 2D:                                6.404     6.404   0.7% |
   XC 3D grid:                           159.837   159.837  16.4% |------|
   vbar:                                   1.180     1.180   0.1% |
  Preconditioning::                        0.027     0.027   0.0% |
  Unitary rotation:                        0.574     0.075   0.0% |
   Broadcast u_nn:                         0.041     0.041   0.0% |
   Calculate projections:                  0.015     0.015   0.0% |
   Pade Approximants:                      0.443     0.443   0.0% |
 Get canonical representation:             2.191     0.003   0.0% |
  Calculate projections:                   0.000     0.000   0.0% |
  Construct Density, Charge, adn DM:       0.001     0.001   0.0% |
  DenseAtomicCorrection:                   0.000     0.000   0.0% |
  Distribute overlap matrix:               0.111     0.111   0.0% |
  Get Pseudo Potential:                    1.099     0.007   0.0% |
   ODD Hartree integrate:                  0.006     0.006   0.0% |
   ODD Poisson:                            0.413     0.149   0.0% |
    Communicate from 1D:                   0.065     0.065   0.0% |
    Communicate from 2D:                   0.056     0.056   0.0% |
    Communicate to 1D:                     0.050     0.050   0.0% |
    Communicate to 2D:                     0.070     0.070   0.0% |
    FFT 1D:                                0.008     0.008   0.0% |
    FFT 2D:                                0.015     0.015   0.0% |
   ODD XC 3D grid:                         0.673     0.673   0.1% |
  ODD Potential Matrices:                  0.002     0.002   0.0% |
  PAW:                                     0.562     0.000   0.0% |
   Hartree-PAW:                            0.000     0.000   0.0% |
    ghat-PAW:                              0.000     0.000   0.0% |
   Wait for sum:                           0.561     0.561   0.1% |
   xc-PAW:                                 0.000     0.000   0.0% |
  Potential matrix:                        0.000     0.000   0.0% |
  Potential matrix - PAW:                  0.413     0.413   0.0% |
  Sum over cells:                          0.000     0.000   0.0% |
 Hamiltonian:                              0.774     0.002   0.0% |
  Atomic:                                  0.000     0.000   0.0% |
   XC Correction:                          0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
  Communicate:                             0.049     0.049   0.0% |
  Hartree integrate/restrict:              0.033     0.033   0.0% |
  New Kinetic Energy:                      0.000     0.000   0.0% |
   Pseudo part:                            0.000     0.000   0.0% |
  Poisson:                                 0.164     0.007   0.0% |
   Communicate from 1D:                    0.034     0.034   0.0% |
   Communicate from 2D:                    0.028     0.028   0.0% |
   Communicate to 1D:                      0.028     0.028   0.0% |
   Communicate to 2D:                      0.036     0.036   0.0% |
   FFT 1D:                                 0.011     0.011   0.0% |
   FFT 2D:                                 0.021     0.021   0.0% |
  XC 3D grid:                              0.520     0.520   0.1% |
  vbar:                                    0.003     0.003   0.0% |
 Initial Localization:                     1.592     1.592   0.2% |
 Orthonormalize:                           0.009     0.000   0.0% |
  Orthonormalize:                          0.009     0.009   0.0% |
ST tci:                                    0.004     0.004   0.0% |
Set symmetry:                              0.000     0.000   0.0% |
TCI: Evaluate splines:                     0.368     0.368   0.0% |
mktci:                                     0.201     0.201   0.0% |
Other:                                    13.259    13.259   1.4% ||
-----------------------------------------------------------------
Total:                                             973.150 100.0%

Memory usage: 306.52 MiB
Date: Fri Oct  6 00:34:43 2023
