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

User:   aes38@compute-47
Date:   Sat Aug 26 12:52:31 2023
Arch:   x86_64
Pid:    882002
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicfromreal/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/Real/secondext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: 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: {interpolation: 3,
         name: fd,
         nn: 3}
  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 335.55 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                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}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}

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.)

Symmetries present (total): 1

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

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

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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: PZ-SIC
       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: 407.48 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  14 bands from LCAO basis set

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

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:07:38   -10.363683  +2.04  -1.68    -0.0000
iter:   2 15:24:03    -9.075311  +1.43  -2.42    +0.0000
iter:   3 15:49:51    -9.536186  +0.69  -2.23    +0.0000
iter:   4 16:22:14   -10.290906  +0.70  -1.81    +0.0000
iter:   5 17:14:28    -9.245908  +0.52  -2.09    +0.0000
iter:   6 17:40:31    -9.607590  -0.07  -1.83    +0.0000
iter:   7 17:51:24    -8.899079  +0.67  -14.69c   -0.0000
iter:   8 17:58:29   -10.018524  +0.77  -15.24c   +0.0000
iter:   9 18:08:53    -9.794045  +0.90  -15.29c   +0.0000
iter:  10 18:16:19    -8.838531  +0.84  -15.36c   -0.0000
iter:  11 18:34:48    -8.701010  +0.39  -1.87    +0.0000
iter:  12 18:39:15    -9.175501  +1.03  -14.58c   -0.0000
iter:  13 18:43:43    -9.717349  +0.90  -15.00c   -0.0000
iter:  14 18:46:20    -9.182672  +0.92  -15.34c   +0.0000
iter:  15 19:00:08    -9.628144  -0.48  -4.16c   -0.0000
iter:  16 19:04:48    -9.647800  -0.89  -4.50c   -0.0000
iter:  17 19:10:00    -9.653383  -0.31  -4.10c   -0.0000
iter:  18 19:15:05    -9.600670  +1.04  -4.09c   -0.0000
iter:  19 19:19:59    -9.641342  +0.59  -5.12c   -0.0000
iter:  20 19:29:17    -9.664549  -0.02  -1.94    -0.0000
iter:  21 19:39:06    -9.644043  +0.57  -2.25    -0.0000
iter:  22 19:43:59    -9.668473  -1.34  -3.99    -0.0000
iter:  23 19:47:32    -9.669773  -1.69  -4.13c   -0.0000
iter:  24 19:51:47    -9.667267c -0.13  -4.45c   -0.0000
iter:  25 19:56:24    -9.670226c -0.69  -4.67c   -0.0000
iter:  26 20:01:15    -9.671785  -1.21  -3.58    -0.0000
iter:  27 20:06:23    -9.671930c -0.60  -5.01c   -0.0000
iter:  28 20:10:56    -9.667621  +0.10  -5.99c   -0.0000
iter:  29 20:14:40    -9.673817  -1.10  -4.63c   -0.0000
iter:  30 20:18:58    -9.674220  -1.28  -5.00c   -0.0000
iter:  31 20:23:17    -9.674335c -1.17  -5.29c   -0.0000
iter:  32 20:26:46    -9.671707c -0.21  -4.54c   -0.0000
iter:  33 20:29:43    -9.674742c -1.98  -5.24c   -0.0000
iter:  34 20:32:38    -9.674813c -2.49  -5.03c   -0.0000
iter:  35 20:35:46    -9.674778c -1.70  -5.04c   -0.0000
iter:  36 20:39:04    -9.674107c -0.80  -4.98c   -0.0000
iter:  37 20:41:21    -9.674910c -2.36  -3.93    -0.0000
iter:  38 20:43:58    -9.674936c -3.13  -4.25c   -0.0000
iter:  39 20:46:54    -9.674922c -2.31  -5.89c   -0.0000
iter:  40 20:49:52    -9.674916c -2.11  -4.99c   -0.0000
iter:  41 20:52:43    -9.674798c -1.51  -4.72c   -0.0000
iter:  42 20:55:58    -9.674955c -3.12  -4.25c   -0.0000
iter:  43 20:58:43    -9.674961c -3.44  -4.99c   -0.0000
iter:  44 21:00:09    -9.674965c -3.66  -4.37c   -0.0000
iter:  45 21:01:40    -9.674957c -2.70  -6.20c   -0.0000
iter:  46 21:03:00    -9.674957c -2.71  -5.90c   -0.0000
iter:  47 21:03:12    -9.674967c -4.48  -4.64c   -0.0000
iter:  48 21:03:24    -9.674968c -5.33  -5.02c   -0.0000
iter:  49 21:03:37    -9.674968c -4.19  -4.70c   -0.0000
iter:  50 21:03:49    -9.674964c -3.13  -4.79c   -0.0000
iter:  51 21:04:01    -9.674968c -4.95  -5.30c   -0.0000
iter:  52 21:04:14    -9.674968c -6.09c -5.73c   -0.0000

Occupied states converged after 1408 KS and 1672 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  21:04:16   -9.833616     6.2e+01
iter:   2  21:04:18   -9.941066     2.4e+01
iter:   3  21:04:20   -9.926128     7.1e+01
iter:   4  21:04:23   -9.643079     8.6e+02
iter:   5  21:04:25   -9.857163     2.2e+02
iter:   6  21:04:27   -9.941541     9.5e+01
iter:   7  21:04:30   -9.977281     7.3e+01
iter:   8  21:04:32   -9.985825     3.4e+01
iter:   9  21:04:34   -9.988995     3.4e+01
iter:  10  21:04:37  -10.001238     1.1e+01
iter:  11  21:04:39   -9.989184     5.1e+01
iter:  12  21:04:41   -9.947197     1.8e+02
iter:  13  21:04:44  -10.009017     1.9e+01
iter:  14  21:04:46  -10.017978     6.6e-01
iter:  15  21:04:49  -10.019512     4.7e+00
iter:  16  21:04:51  -10.022932     4.5e+00
iter:  17  21:04:53   -9.969571     1.6e+02
iter:  18  21:04:56  -10.024344     7.0e+00
iter:  19  21:04:58  -10.026866     5.6e-01
iter:  20  21:05:00  -10.027565     2.9e-01
iter:  21  21:05:03  -10.007944     5.9e+01
iter:  22  21:05:05  -10.025927     1.0e+01
iter:  23  21:05:07  -10.029672     9.1e-01
iter:  24  21:05:10  -10.030074     1.1e-01
iter:  25  21:05:12  -10.028639     2.0e+00
iter:  26  21:05:15  -10.026133     7.1e+00
iter:  27  21:05:17  -10.009856     4.3e+01
iter:  28  21:05:19  -10.027124     4.8e-01
iter:  29  21:05:22  -10.027684     2.0e-01
iter:  30  21:05:24  -10.027406     1.4e+00
iter:  31  21:05:26  -10.025262     6.0e+00
iter:  32  21:05:29  -10.026505     2.2e-01
iter:  33  21:05:31  -10.026555     2.0e-01
iter:  34  21:05:33  -10.024461     1.8e+00
iter:  35  21:05:36  -10.022473     4.9e+00
iter:  36  21:05:38  -10.024681     3.9e-01
iter:  37  21:05:40  -10.024864     3.0e-02
iter:  38  21:05:43  -10.024093     7.0e-01
iter:  39  21:05:45  -10.023128     9.4e-01
iter:  40  21:05:47  -10.020294     3.0e+00
iter:  41  21:05:50  -10.019803     9.8e-01
iter:  42  21:05:52  -10.020785     2.5e-01
iter:  43  21:05:55  -10.020886     5.5e-02
iter:  44  21:05:57  -10.020493     3.8e-01
iter:  45  21:05:59  -10.019317     9.9e-01
iter:  46  21:06:02  -10.019195     5.4e-01
iter:  47  21:06:04  -10.019131     2.9e-01
iter:  48  21:06:06  -10.017948     1.0e+00
iter:  49  21:06:09  -10.014911     4.9e+00
iter:  50  21:06:11  -10.016832     5.3e-01
iter:  51  21:06:13  -10.016970     3.0e-01
iter:  52  21:06:16  -10.016136     9.9e-01
iter:  53  21:06:18  -10.015049     7.7e-01
iter:  54  21:06:21  -10.005915     1.6e+01
iter:  55  21:06:23  -10.012630     4.4e-01
iter:  56  21:06:26  -10.013056     3.1e-01
iter:  57  21:06:29  -10.012165     1.6e+00
iter:  58  21:06:31  -10.010428     1.7e+00
iter:  59  21:06:33   -9.992180     4.0e+01
iter:  60  21:06:35  -10.006342     1.1e+00
iter:  61  21:06:38  -10.006822     9.6e-01
iter:  62  21:06:40  -10.004616     4.0e+00
iter:  63  21:06:42  -10.002489     3.5e+00
iter:  64  21:06:45   -9.993143     1.4e+01
iter:  65  21:06:47   -9.999351     8.9e-01
iter:  66  21:06:49  -10.000322     5.6e-01
iter:  67  21:06:51   -9.999224     8.2e-01
iter:  68  21:06:54   -9.996241     4.0e+00
iter:  69  21:06:56   -9.972450     6.4e+01
iter:  70  21:06:59   -9.995514     9.6e-01
iter:  71  21:07:01   -9.996077     2.0e-01
iter:  72  21:07:03   -9.995934     8.6e-01
iter:  73  21:07:06   -9.994925     1.7e+00
iter:  74  21:07:08   -9.991336     2.5e+00
iter:  75  21:07:10   -9.993077     1.9e-01
iter:  76  21:07:13   -9.993415     9.6e-02
iter:  77  21:07:15   -9.992838     1.2e-01
iter:  78  21:07:17   -9.990394     4.2e+00
iter:  79  21:07:20   -9.990493     1.4e-01
iter:  80  21:07:22   -9.990390     1.4e-01
iter:  81  21:07:24   -9.989060     1.0e+00
iter:  82  21:07:27   -9.982726     1.3e+01
iter:  83  21:07:29   -9.988120     1.4e-01
iter:  84  21:07:32   -9.988212     4.6e-02
iter:  85  21:07:34   -9.987921     2.5e-01
iter:  86  21:07:36   -9.987519     2.3e-01
iter:  87  21:07:39   -9.981804     1.3e+01
iter:  88  21:07:41   -9.986497     1.1e-01
iter:  89  21:07:43   -9.986586     3.2e-02
iter:  90  21:07:46   -9.986320     2.6e-01
iter:  91  21:07:48   -9.985945     3.1e-01
iter:  92  21:07:50   -9.983633     2.5e+00
iter:  93  21:07:53   -9.984806     6.1e-02
iter:  94  21:07:55   -9.984815     2.6e-02
iter:  95  21:07:57   -9.984208     1.1e-01
iter:  96  21:08:00   -9.983496     1.8e-01
iter:  97  21:08:02   -9.978942     9.4e+00
iter:  98  21:08:04   -9.982431     1.4e-01
iter:  99  21:08:07   -9.982502     2.2e-02
iter: 100  21:08:09   -9.982187     2.1e-01
iter: 101  21:08:11   -9.981907     2.1e-01
iter: 102  21:08:14   -9.980575     1.2e+00
iter: 103  21:08:16   -9.980800     4.9e-02
iter: 104  21:08:19   -9.980771     1.5e-02
iter: 105  21:08:21   -9.980370     2.1e-02
iter: 106  21:08:23   -9.979737     9.8e-01
iter: 107  21:08:26   -9.979769     1.1e-01
iter: 108  21:08:28   -9.979660     2.9e-02
iter: 109  21:08:30   -9.979521     9.5e-02
iter: 110  21:08:33   -9.978942     9.9e-01
iter: 111  21:08:35   -9.979235     6.9e-02
iter: 112  21:08:37   -9.979264     1.2e-02
iter: 113  21:08:40   -9.979177     3.4e-02
iter: 114  21:08:42   -9.978885     4.9e-01
iter: 115  21:08:44   -9.978839     4.2e-02
iter: 116  21:08:47   -9.978762     2.1e-02
iter: 117  21:08:49   -9.978616     5.7e-02
iter: 118  21:08:51   -9.978332     1.2e-01
iter: 119  21:08:54   -9.976690     3.4e+00
iter: 120  21:08:56   -9.978039     2.3e-02
iter: 121  21:08:58   -9.978066     7.1e-03
iter: 122  21:09:01   -9.978029     7.5e-02
iter: 123  21:09:03   -9.977968     7.5e-02
iter: 124  21:09:06   -9.977381     8.3e-01
iter: 125  21:09:08   -9.977659     8.3e-03
iter: 126  21:09:10   -9.977607     4.3e-02
iter: 127  21:09:13   -9.977390     6.2e-02
iter: 128  21:09:15   -9.976768     6.9e-01
iter: 129  21:09:17   -9.976919     3.0e-02
iter: 130  21:09:20   -9.976890     8.0e-03
iter: 131  21:09:22   -9.976733     3.3e-02
iter: 132  21:09:25   -9.976581     1.4e-01
iter: 133  21:09:27   -9.976240     2.0e-01
iter: 134  21:09:29   -9.976352     8.0e-03
iter: 135  21:09:32   -9.976348     1.7e-02
iter: 136  21:09:34   -9.976210     4.4e-02
iter: 137  21:09:36   -9.975833     2.8e-01
iter: 138  21:09:39   -9.975635     3.1e-02
iter: 139  21:09:41   -9.975571     1.6e-02
iter: 140  21:09:43   -9.975201     2.0e-01
iter: 141  21:09:46   -9.974967     3.7e-01
iter: 142  21:09:48   -9.975040     1.3e-01
iter: 143  21:09:50   -9.974873     2.1e-02
iter: 144  21:09:53   -9.974759     3.3e-02
iter: 145  21:09:55   -9.974436     5.2e-02
iter: 146  21:09:57   -9.973955     2.0e-01
iter: 147  21:10:00   -9.973595     2.6e-02
iter: 148  21:10:02   -9.973201     1.2e-01
iter: 149  21:10:04   -9.972967     1.2e-01
iter: 150  21:10:07   -9.973164     8.2e-03
iter: 151  21:10:09   -9.973209     3.2e-03
iter: 152  21:10:12   -9.973224     2.3e-02
iter: 153  21:10:14   -9.973033     2.9e-01
iter: 154  21:10:16   -9.973054     4.9e-02
iter: 155  21:10:19   -9.972853     1.7e-02
iter: 156  21:10:21   -9.972651     3.9e-02
iter: 157  21:10:23   -9.972144     6.7e-01
iter: 158  21:10:26   -9.972405     1.8e-02
iter: 159  21:10:28   -9.972418     2.4e-03
iter: 160  21:10:30   -9.972403     1.3e-02
iter: 161  21:10:33   -9.972388     1.7e-02
iter: 162  21:10:35   -9.971912     1.3e+00
iter: 163  21:10:38   -9.972353     2.2e-02
iter: 164  21:10:40   -9.972359     1.8e-03
iter: 165  21:10:42   -9.972334     1.3e-02
iter: 166  21:10:45   -9.972315     1.1e-02
iter: 167  21:10:47   -9.972137     2.9e-01
iter: 168  21:10:49   -9.972252     2.6e-03
iter: 169  21:10:52   -9.972251     2.0e-04

Unoccupied orbitals converged after 169 iterations

Converged after 52 iterations.

Dipole moment: (0.000777, -0.005107, 0.265491) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.436039)
   1 H  ( 0.000000,  0.000000,  0.009307)
   2 H  ( 0.000000,  0.000000,  0.007537)
   3 H  ( 0.000000,  0.000000,  0.009889)

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

Kinetic:        +10.552189
Potential:      -10.807283
External:        +0.000000
XC:             -11.590423
Entropy (-ST):   +0.000000
Local:           +0.246269
SIC:             +1.924279
--------------------------
Free energy:     -9.674968
Extrapolated:    -9.674968

Spin contamination: 0.996485 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.65057    1.00000    -35.09445    1.00000
    1    -23.95760    1.00000    -23.95620    1.00000
    2    -23.93931    1.00000    -23.80450    1.00000
    3     -2.74885    1.00000    -20.97108    1.00000
    4    -10.85103    0.00000     -2.73515    0.00000
    5     -3.22774    0.00000     -0.79237    0.00000
    6     -1.75854    0.00000     -0.78429    0.00000
    7     -0.92281    0.00000     -0.17096    0.00000
    8     -0.69135    0.00000      0.43348    0.00000
    9     -0.65370    0.00000      0.44053    0.00000
   10     -0.50496    0.00000      0.47240    0.00000
   11     -0.23450    0.00000      0.70566    0.00000
   12     -0.22926    0.00000      0.74273    0.00000
   13     -0.02429    0.00000      0.74422    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    -27.51291    1.00000    3    -27.17543    1.00000
    2    -27.46105    1.00000    1    -26.96643    1.00000
    1    -27.43775    1.00000    2    -26.60234    1.00000
    6     -7.89202    0.00000    0    -23.08204    1.00000
    5     -4.57682    0.00000    4     -2.08023    0.00000
    3     -2.88462    1.00000   13     -0.26060    0.00000
    4     -1.57129    0.00000    7     -0.18631    0.00000
    9     -0.96678    0.00000    5     -0.16337    0.00000
   10     -0.90790    0.00000    8     -0.01318    0.00000
    7     -0.89117    0.00000    6      0.02199    0.00000
   12     -0.73229    0.00000   10      0.31556    0.00000
   13     -0.72292    0.00000   11      0.38188    0.00000
    8     -0.54678    0.00000    9      0.44439    0.00000
   11     -0.29020    0.00000   12      0.59610    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.908746 -11.132899  -0.224153    1.000  1.000
band:   1   10.901033 -11.119998  -0.218965    1.000  1.000
band:   2   10.871456 -11.095919  -0.224463    1.000  1.000
band:   3    1.948014  -2.219034  -0.271020    1.000  1.000
---------------------------------------------------------
Total       34.629250 -35.567851  -0.938601


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.801342 -10.136410  -0.335068    1.000  1.000
band:   1   10.167421 -10.377270  -0.209849    1.000  1.000
band:   2   10.049119 -10.267212  -0.218094    1.000  1.000
band:   3   10.189993 -10.412661  -0.222667    1.000  1.000
---------------------------------------------------------
Total       40.207875 -41.193553  -0.985678


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.790     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:                           0.152     0.152   0.0% |
 Hartree integrate/restrict:            0.158     0.158   0.0% |
 Initialize Hamiltonian:                0.004     0.004   0.0% |
 Poisson:                               0.658     0.056   0.0% |
  Communicate from 1D:                  0.112     0.112   0.0% |
  Communicate from 2D:                  0.077     0.077   0.0% |
  Communicate to 1D:                    0.090     0.090   0.0% |
  Communicate to 2D:                    0.118     0.118   0.0% |
  FFT 1D:                               0.057     0.057   0.0% |
  FFT 2D:                               0.148     0.148   0.0% |
 XC 3D grid:                            2.793     2.793   0.0% |
 vbar:                                  0.022     0.022   0.0% |
LCAO initialization:                    1.365     0.785   0.0% |
 LCAO eigensolver:                      0.381     0.001   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.219     0.219   0.0% |
  Orbital Layouts:                      0.145     0.145   0.0% |
  Potential matrix:                     0.003     0.003   0.0% |
  Sum over cells:                       0.014     0.014   0.0% |
 LCAO to grid:                          0.095     0.095   0.0% |
 Set positions (LCAO WFS):              0.104     0.101   0.0% |
  Basic WFS set positions:              0.000     0.000   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.000     0.000   0.0% |
  ST tci:                               0.002     0.002   0.0% |
  mktci:                                0.001     0.001   0.0% |
Redistribute:                           0.001     0.001   0.0% |
SCF-cycle:                          29829.883    10.708   0.0% |
 Apply hamiltonian:                     0.409     0.409   0.0% |
 Direct Minimisation step:          29806.519    69.810   0.2% |
  Get Search Direction:               463.440   463.440   1.5% ||
  Gradient unoccupied orbitals:        97.510    36.429   0.1% |
   Apply hamiltonian:                  41.872    41.872   0.1% |
   Orthonormalize:                     19.210     0.061   0.0% |
    calc_s_matrix:                      4.095     4.095   0.0% |
    inverse-cholesky:                   1.353     1.353   0.0% |
    projections:                        0.029     0.029   0.0% |
    rotate_psi_s:                      13.672    13.672   0.0% |
  Inner loop:                       29167.911   425.449   1.4% ||
   Density:                             7.414     0.001   0.0% |
    Atomic density matrices:            1.689     1.689   0.0% |
    Mix:                                4.777     4.777   0.0% |
    Multipole moments:                  0.274     0.274   0.0% |
    Pseudo density:                     0.673     0.672   0.0% |
     Symmetrize density:                0.001     0.001   0.0% |
   Energy and gradients:            21046.870   174.707   0.6% |
    KS e/g grid calculations:        1971.932    76.442   0.3% |
     Apply hamiltonian:              1895.489  1895.489   6.3% |--|
    SIC e/g grid calculations:      18687.953   139.936   0.5% |
     Get Pseudo Potential:          16336.537 16336.537  54.6% |---------------------|
     PAW:                            2211.480  2211.480   7.4% |--|
    Unitary gradients:                212.279   212.279   0.7% |
   Hamiltonian:                        81.871     0.064   0.0% |
    Atomic:                             0.007     0.007   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.008     0.008   0.0% |
    Communicate:                        2.472     2.472   0.0% |
    Hartree integrate/restrict:         2.750     2.750   0.0% |
    New Kinetic Energy:                 7.748     7.748   0.0% |
    Poisson:                           11.890     0.780   0.0% |
     Communicate from 1D:               2.058     2.058   0.0% |
     Communicate from 2D:               1.929     1.929   0.0% |
     Communicate to 1D:                 1.725     1.725   0.0% |
     Communicate to 2D:                 2.196     2.196   0.0% |
     FFT 1D:                            0.937     0.937   0.0% |
     FFT 2D:                            2.264     2.264   0.0% |
    XC 3D grid:                        56.677    56.677   0.2% |
    vbar:                               0.256     0.256   0.0% |
   Unitary matrix:                      1.596     1.596   0.0% |
   Update Kohn-Sham energy:          7604.708     0.179   0.0% |
    Density:                          564.459     0.097   0.0% |
     Atomic density matrices:         107.745   107.745   0.4% |
     Mix:                             367.986   367.986   1.2% |
     Multipole moments:                15.073    15.073   0.1% |
     Pseudo density:                   73.557    73.431   0.2% |
      Symmetrize density:               0.127     0.127   0.0% |
    Hamiltonian:                     7040.070     7.662   0.0% |
     Atomic:                            0.867     0.855   0.0% |
      XC Correction:                    0.012     0.012   0.0% |
     Calculate atomic Hamiltonians:     0.967     0.967   0.0% |
     Communicate:                     232.953   232.953   0.8% |
     Hartree integrate/restrict:      237.762   237.762   0.8% |
     New Kinetic Energy:              573.958   573.958   1.9% ||
     Poisson:                        1053.254    60.781   0.2% |
      Communicate from 1D:            174.677   174.677   0.6% |
      Communicate from 2D:            169.237   169.237   0.6% |
      Communicate to 1D:              157.700   157.700   0.5% |
      Communicate to 2D:              186.104   186.104   0.6% |
      FFT 1D:                          96.530    96.530   0.3% |
      FFT 2D:                         208.226   208.226   0.7% |
     XC 3D grid:                     4910.482  4910.482  16.4% |------|
     vbar:                             22.165    22.165   0.1% |
   projections:                         0.002     0.002   0.0% |
  Orthonormalize:                       7.847     0.021   0.0% |
   calc_s_matrix:                       1.418     1.418   0.0% |
   inverse-cholesky:                    1.959     1.959   0.0% |
   projections:                         0.010     0.010   0.0% |
   rotate_psi_s:                        4.439     4.439   0.0% |
 Inner loop:                            9.229     0.961   0.0% |
  Energy and gradients:                 6.102     0.055   0.0% |
   KS e/g grid calculations:            0.411     0.036   0.0% |
    Apply hamiltonian:                  0.375     0.375   0.0% |
   SIC e/g grid calculations:           5.589     0.090   0.0% |
    Get Pseudo Potential:               4.603     4.603   0.0% |
    PAW:                                0.896     0.896   0.0% |
   Unitary gradients:                   0.047     0.047   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              2.166     0.000   0.0% |
   Density:                             0.156     0.000   0.0% |
    Atomic density matrices:            0.049     0.049   0.0% |
    Mix:                                0.080     0.080   0.0% |
    Multipole moments:                  0.000     0.000   0.0% |
    Pseudo density:                     0.026     0.026   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         2.010     0.003   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:                        0.065     0.065   0.0% |
    Hartree integrate/restrict:         0.069     0.069   0.0% |
    New Kinetic Energy:                 0.106     0.106   0.0% |
    Poisson:                            0.332     0.020   0.0% |
     Communicate from 1D:               0.048     0.048   0.0% |
     Communicate from 2D:               0.046     0.046   0.0% |
     Communicate to 1D:                 0.048     0.048   0.0% |
     Communicate to 2D:                 0.047     0.047   0.0% |
     FFT 1D:                            0.036     0.036   0.0% |
     FFT 2D:                            0.087     0.087   0.0% |
    XC 3D grid:                         1.425     1.425   0.0% |
    vbar:                               0.010     0.010   0.0% |
 Orthonormalize:                        0.402     0.000   0.0% |
  Orthonormalize:                       0.402     0.000   0.0% |
   calc_s_matrix:                       0.061     0.061   0.0% |
   inverse-cholesky:                    0.221     0.221   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.120     0.120   0.0% |
 SIC e/g grid calculations:             2.616     0.060   0.0% |
  Get Pseudo Potential:                 2.121     2.121   0.0% |
  PAW:                                  0.435     0.435   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                 81.474    81.474   0.3% |
--------------------------------------------------------------
Total:                                        29916.514 100.0%

Memory usage: 2.76 GiB
Date: Sat Aug 26 21:11:08 2023
