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

User:   aes38@compute-85
Date:   Fri Aug 25 14:17:43 2023
Arch:   x86_64
Pid:    542379
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicfromlcao/thirdext
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/complex/fd/ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 330.23 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

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: True,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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

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

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 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: 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
 

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: 924.15 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 wave functions
              .----------------------------------------------------.  
             /|                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
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 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
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 |/                                                    /              
 *----------------------------------------------------*               

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

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   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 14:21:20    -9.241063  +0.56  -4.96c   -2.0000
iter:   2 14:27:20    -9.606690  +0.01  -5.21c   -2.0000
iter:   3 14:30:00    -9.610599  +0.36  -4.42c   -2.0000
iter:   4 14:32:21    -9.650563  -0.01  -4.14c   -2.0000
iter:   5 14:35:41    -9.677523  +0.32  -4.15c   -2.0000
iter:   6 14:37:43    -9.678890  +0.65  -4.07c   -2.0000
iter:   7 14:40:18    -9.694500  -0.67  -4.42c   -2.0000
iter:   8 14:42:41    -9.693873  +0.21  -4.30c   -2.0000
iter:   9 14:46:09    -9.696540c +0.09  -4.35c   -2.0000
iter:  10 14:50:12    -9.648643  +1.25  -4.63c   -2.0000
iter:  11 14:52:17    -9.700746  -0.72  -4.07c   -2.0000
iter:  12 14:54:19    -9.701585  -1.83  -4.53c   -2.0000
iter:  13 14:58:08    -9.701710c -0.85  -5.24c   -2.0000
iter:  14 15:02:12    -9.700611c -0.20  -4.15c   -2.0000
iter:  15 15:05:50    -9.700994c -0.20  -4.95c   -2.0000
iter:  16 15:06:32    -9.703103c -1.48  -4.69c   -2.0000
iter:  17 15:09:24    -9.703312c -1.87  -4.44c   -2.0000
iter:  18 15:12:25    -9.702920c -0.77  -4.11c   -2.0000
iter:  19 15:13:53    -9.703296c -1.59  -3.86    -2.0000
iter:  20 15:16:16    -9.703386c -1.83  -5.14c   -2.0000
iter:  21 15:18:33    -9.703220c -1.04  -4.46c   -2.0000
iter:  22 15:20:50    -9.703397c -1.39  -4.37c   -2.0000
iter:  23 15:21:34    -9.703501c -1.95  -4.88c   -2.0000
iter:  24 15:24:08    -9.703532c -2.50  -5.40c   -2.0000
iter:  25 15:26:38    -9.703400c -1.22  -4.42c   -2.0000
iter:  26 15:28:06    -9.703533c -1.82  -4.29c   -2.0000
iter:  27 15:29:05    -9.703558c -2.19  -4.86c   -2.0000
iter:  28 15:30:17    -9.703546c -1.85  -5.08c   -2.0000
iter:  29 15:31:57    -9.703420c -1.15  -4.13c   -2.0000
iter:  30 15:32:58    -9.703496c -1.46  -4.64c   -2.0000
iter:  31 15:34:23    -9.703595c -2.21  -4.43c   -2.0000
iter:  32 15:35:26    -9.703605c -2.04  -5.20c   -2.0000
iter:  33 15:36:46    -9.703601c -1.77  -3.83    -2.0000
iter:  34 15:37:48    -9.703303c -0.90  -4.87c   -2.0000
iter:  35 15:39:05    -9.703655c -2.65  -5.28c   -2.0000
iter:  36 15:39:12    -9.703666c -3.15  -4.38c   -2.0000
iter:  37 15:40:17    -9.703664c -2.51  -4.57c   -2.0000
iter:  38 15:41:29    -9.703618c -1.69  -3.82    -2.0000
iter:  39 15:42:51    -9.703673c -3.47  -4.26c   -2.0000
iter:  40 15:42:59    -9.703675c -3.19  -4.61c   -2.0000
iter:  41 15:44:45    -9.703676c -3.01  -3.93    -2.0000
iter:  42 15:45:20    -9.703657c -2.12  -4.89c   -2.0000
iter:  43 15:45:28    -9.703677c -3.52  -4.76c   -2.0000
iter:  44 15:45:36    -9.703679c -3.72  -4.72c   -2.0000
iter:  45 15:46:23    -9.703679c -3.30  -4.78c   -2.0000
iter:  46 15:46:49    -9.703673c -2.61  -4.83c   -2.0000
iter:  47 15:46:57    -9.703680c -3.99  -4.62c   -2.0000
iter:  48 15:47:05    -9.703680c -4.05  -4.89c   -2.0000
iter:  49 15:47:13    -9.703681c -4.44  -4.62c   -2.0000
iter:  50 15:47:20    -9.703681c -4.16  -4.87c   -2.0000
iter:  51 15:47:28    -9.703681c -4.12  -4.88c   -2.0000
iter:  52 15:47:36    -9.703681c -4.43  -5.11c   -2.0000
iter:  53 15:47:43    -9.703681c -4.74  -5.44c   -2.0000
iter:  54 15:47:51    -9.703681c -3.90  -4.79c   -2.0000
iter:  55 15:47:59    -9.703681c -3.59  -4.97c   -2.0000
iter:  56 15:48:06    -9.703681c -5.08  -5.25c   -2.0000
iter:  57 15:48:14    -9.703681c -6.46c -5.81c   -2.0000

Occupied states converged after 950 KS and 1285 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:48:16  -13.883040     5.2e+00
iter:   2  15:48:17  -13.886951     9.5e+00
iter:   3  15:48:19  -13.899978     1.2e+01
iter:   4  15:48:20  -13.906693     1.6e+01
iter:   5  15:48:22  -13.772025     3.6e+02
iter:   6  15:48:23  -13.896739     2.7e+01
iter:   7  15:48:25  -13.854998     1.8e+02
iter:   8  15:48:26  -13.810908     2.4e+02
iter:   9  15:48:28  -13.886551     7.6e+01
iter:  10  15:48:30  -13.836412     2.2e+02
iter:  11  15:48:31  -13.827481     2.4e+02
iter:  12  15:48:33  -13.895638     5.8e+01
iter:  13  15:48:34  -13.816671     2.8e+02
iter:  14  15:48:36  -13.861180     1.6e+02
iter:  15  15:48:37  -13.566051     9.7e+02
iter:  16  15:48:39  -13.681585     6.5e+02
iter:  17  15:48:41  -13.237820     1.9e+03
iter:  18  15:48:42  -13.286198     1.8e+03
iter:  19  15:48:44  -13.693999     6.6e+02
iter:  20  15:48:45  -13.799369     3.5e+02
iter:  21  15:48:47  -13.828957     2.6e+02
iter:  22  15:48:48  -13.157274     2.0e+03
iter:  23  15:48:50  -13.599125     8.4e+02
iter:  24  15:48:52  -13.914070     1.0e+01
iter:  25  15:48:53  -13.912527     1.4e+01
iter:  26  15:48:55  -13.711224     5.5e+02
iter:  27  15:48:56  -13.766980     4.0e+02
iter:  28  15:48:58  -13.912242     5.5e+00
iter:  29  15:49:00  -13.909018     1.5e+01
iter:  30  15:49:01  -13.871893     1.2e+02
iter:  31  15:49:03  -13.803662     3.3e+02
iter:  32  15:49:04  -13.902636     2.5e+01
iter:  33  15:49:06  -13.907622     9.8e+00
iter:  34  15:49:07  -13.896576     3.8e+01
iter:  35  15:49:09  -13.898058     2.6e+01
iter:  36  15:49:10  -13.115471     2.0e+03
iter:  37  15:49:12  -13.884138     5.2e+01
iter:  38  15:49:14  -13.903542     3.1e+00
iter:  39  15:49:15  -13.893832     2.8e+01
iter:  40  15:49:17  -13.888763     3.3e+01
iter:  41  15:49:18  -13.372573     1.5e+03
iter:  42  15:49:20  -13.865878     9.0e+01
iter:  43  15:49:21  -13.894622     7.8e+00
iter:  44  15:49:23  -13.888889     1.5e+01
iter:  45  15:49:25  -13.878746     2.7e+01
iter:  46  15:49:26  -13.723751     4.1e+02
iter:  47  15:49:28  -13.856167     5.7e+01
iter:  48  15:49:29  -13.865592     3.0e+01
iter:  49  15:49:31  -13.853332     4.2e+01
iter:  50  15:49:32  -13.766661     2.6e+02
iter:  51  15:49:34  -13.811978     9.5e+01
iter:  52  15:49:36  -13.840242     2.4e+01
iter:  53  15:49:37  -13.835707     3.6e+01
iter:  54  15:49:39  -13.816601     8.3e+01
iter:  55  15:49:40  -13.796676     1.2e+02
iter:  56  15:49:42  -13.838153     8.1e+00
iter:  57  15:49:43  -13.835498     6.3e+00
iter:  58  15:49:45  -13.822776     2.1e+01
iter:  59  15:49:46  -13.607173     6.0e+02
iter:  60  15:49:48  -13.810265     2.5e+01
iter:  61  15:49:50  -13.820359     4.2e-01
iter:  62  15:49:51  -13.816315     7.2e+00
iter:  63  15:49:53  -13.812169     9.7e+00
iter:  64  15:49:54  -13.710879     2.5e+02
iter:  65  15:49:56  -13.809456     4.5e+00
iter:  66  15:49:57  -13.811511     1.3e-01
iter:  67  15:49:59  -13.807722     5.8e+00
iter:  68  15:50:01  -13.800189     2.0e+01
iter:  69  15:50:02  -13.803886     3.7e+00
iter:  70  15:50:04  -13.804535     3.3e-01
iter:  71  15:50:05  -13.798087     9.1e+00
iter:  72  15:50:07  -13.783459     4.5e+01
iter:  73  15:50:08  -13.798872     5.5e+00
iter:  74  15:50:10  -13.800998     5.6e-01
iter:  75  15:50:11  -13.799729     2.6e+00
iter:  76  15:50:13  -13.794810     1.4e+01
iter:  77  15:50:15  -13.795889     4.1e+00
iter:  78  15:50:16  -13.796851     5.3e-01
iter:  79  15:50:18  -13.795710     7.4e-01
iter:  80  15:50:19  -13.775014     5.8e+01
iter:  81  15:50:21  -13.793137     4.9e+00
iter:  82  15:50:22  -13.794768     3.7e-01
iter:  83  15:50:24  -13.794053     2.0e+00
iter:  84  15:50:26  -13.792235     5.9e+00
iter:  85  15:50:27  -13.785735     2.1e+01
iter:  86  15:50:29  -13.792697     3.7e-01
iter:  87  15:50:30  -13.792534     9.4e-01
iter:  88  15:50:32  -13.791021     3.6e+00
iter:  89  15:50:33  -13.785104     1.6e+01
iter:  90  15:50:35  -13.789571     2.0e+00
iter:  91  15:50:37  -13.789454     1.3e+00
iter:  92  15:50:38  -13.788181     2.7e+00
iter:  93  15:50:40  -13.774161     3.8e+01
iter:  94  15:50:41  -13.783411     1.0e+01
iter:  95  15:50:43  -13.784869     2.4e+00
iter:  96  15:50:44  -13.783327     4.8e+00
iter:  97  15:50:46  -13.781492     8.2e+00
iter:  98  15:50:48  -13.740191     1.1e+02
iter:  99  15:50:49  -13.782387     2.0e+00
iter: 100  15:50:51  -13.783104     1.6e-01
iter: 101  15:50:52  -13.781517     2.2e+00
iter: 102  15:50:54  -13.778699     6.9e+00
iter: 103  15:50:55  -13.778170     2.0e+00
iter: 104  15:50:57  -13.777514     1.6e+00
iter: 105  15:50:59  -13.776625     1.5e+00
iter: 106  15:51:00  -13.766652     2.7e+01
iter: 107  15:51:02  -13.775804     6.9e-01
iter: 108  15:51:03  -13.775840     8.6e-01
iter: 109  15:51:05  -13.775303     2.0e+00
iter: 110  15:51:06  -13.769422     1.9e+01
iter: 111  15:51:08  -13.775333     9.4e-01
iter: 112  15:51:09  -13.775577     1.3e-01
iter: 113  15:51:11  -13.775112     1.0e+00
iter: 114  15:51:13  -13.774460     2.0e+00
iter: 115  15:51:14  -13.766333     2.5e+01
iter: 116  15:51:16  -13.774511     8.4e-02
iter: 117  15:51:17  -13.774374     5.3e-01
iter: 118  15:51:19  -13.773386     2.8e+00
iter: 119  15:51:21  -13.771321     7.7e+00
iter: 120  15:51:22  -13.773697     4.9e-01
iter: 121  15:51:24  -13.773714     1.9e-01
iter: 122  15:51:25  -13.773330     8.7e-01
iter: 123  15:51:27  -13.766177     2.2e+01
iter: 124  15:51:28  -13.773101     6.3e-01
iter: 125  15:51:30  -13.773289     3.6e-03
iter: 126  15:51:32  -13.773082     3.2e-01
iter: 127  15:51:34  -13.772992     2.7e-01
iter: 128  15:51:35  -13.771144     5.1e+00
iter: 129  15:51:37  -13.772874     2.8e-02
iter: 130  15:51:38  -13.772896     2.7e-02
iter: 131  15:51:40  -13.772829     2.3e-01
iter: 132  15:51:42  -13.772574     8.7e-01
iter: 133  15:51:43  -13.772772     8.8e-02
iter: 134  15:51:46  -13.772751     3.1e-02
iter: 135  15:51:47  -13.772648     1.5e-02
iter: 136  15:51:49  -13.772156     1.0e+00
iter: 137  15:51:50  -13.772511     6.0e-02
iter: 138  15:51:52  -13.772526     1.4e-02
iter: 139  15:51:53  -13.772517     3.8e-02
iter: 140  15:51:55  -13.772469     2.4e-01
iter: 141  15:51:57  -13.772495     1.8e-01
iter: 142  15:51:59  -13.772563     6.5e-03
iter: 143  15:52:00  -13.772554     2.4e-02
iter: 144  15:52:02  -13.772516     8.2e-02
iter: 145  15:52:03  -13.772371     3.6e-01
iter: 146  15:52:05  -13.772470     4.3e-02
iter: 147  15:52:07  -13.772459     1.4e-02
iter: 148  15:52:08  -13.772422     5.0e-02
iter: 149  15:52:10  -13.772259     4.3e-01
iter: 150  15:52:11  -13.772388     6.9e-02
iter: 151  15:52:13  -13.772425     5.2e-03
iter: 152  15:52:14  -13.772430     1.9e-02
iter: 153  15:52:16  -13.772335     2.5e-01
iter: 154  15:52:18  -13.772392     6.8e-02
iter: 155  15:52:20  -13.772408     3.3e-03
iter: 156  15:52:21  -13.772396     1.2e-02
iter: 157  15:52:23  -13.772363     2.3e-02
iter: 158  15:52:24  -13.772245     3.1e-01
iter: 159  15:52:26  -13.772352     1.4e-02
iter: 160  15:52:28  -13.772361     4.5e-04

Unoccupied orbitals converged after 160 iterations

Converged after 57 iterations.

Dipole moment: (-0.065849, 0.320053, 0.278813) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.508884)
   1 H  ( 0.000000,  0.000000,  0.010270)
   2 H  ( 0.000000,  0.000000,  0.006111)
   3 H  ( 0.000000,  0.000000,  0.009350)

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

Kinetic:        +10.852686
Potential:      -10.889517
External:        +0.000000
XC:             -11.973869
Entropy (-ST):   +0.000000
Local:           +0.245925
SIC:             +2.061094
--------------------------
Free energy:     -9.703681
Extrapolated:    -9.703681

Spin contamination: 0.048890 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.39533    1.00000    -35.06935    1.00000
    1    -23.80363    1.00000    -23.99883    1.00000
    2    -23.58614    1.00000    -23.74926    1.00000
    3    -10.66537    0.00000    -20.93454    1.00000
    4     -2.37787    0.00000     -2.80537    1.00000
    5     -0.62637    0.00000     -3.25887    0.00000
    6     -0.27094    0.00000     -1.49435    0.00000
    7      0.22321    0.00000     -1.01042    0.00000
    8      0.43967    0.00000     -0.67027    0.00000
    9      0.47310    0.00000     -0.56440    0.00000
   10      0.57260    0.00000     -0.38241    0.00000
   11      0.72508    0.00000     -0.27088    0.00000
   12      0.78798    0.00000     -0.05302    0.00000
   13      0.81274    0.00000     -0.03564    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
    1    -27.38028    1.00000    0    -27.02697    1.00000
    0    -27.20528    1.00000    2    -26.97529    1.00000
    2    -27.19954    1.00000    1    -26.40173    1.00000
    3    -10.55103    0.00000    3    -23.14058    1.00000
    4     -2.32258    0.00000    5     -3.22133    0.00000
    5     -0.55718    0.00000    4     -3.01278    1.00000
    6     -0.22528    0.00000    6     -1.40475    0.00000
    7      0.22683    0.00000    7     -0.97382    0.00000
   11      0.48129    0.00000    8     -0.59765    0.00000
   10      0.48686    0.00000    9     -0.51160    0.00000
    8      0.50204    0.00000   10     -0.43746    0.00000
    9      0.58161    0.00000   11     -0.31990    0.00000
   12      0.73025    0.00000   13     -0.14260    0.00000
   13      0.74103    0.00000   12     -0.13116    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.846650 -11.066623  -0.219973    1.000  1.000
band:   1   10.798594 -11.011278  -0.212685    1.000  1.000
band:   2   10.824547 -11.043404  -0.218857    1.000  1.000
---------------------------------------------------------
Total       32.469791 -33.121306  -0.651515


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.273134 -10.499267  -0.226133    1.000  1.000
band:   1   10.091897 -10.316116  -0.224218    1.000  1.000
band:   2   10.156026 -10.363721  -0.207695    1.000  1.000
band:   3    9.806612 -10.141829  -0.335217    1.000  1.000
band:   4    2.134247  -2.550563  -0.416316    1.000  1.000
---------------------------------------------------------
Total       42.461916 -43.871495  -1.409579


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.126     0.126   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.779     0.006   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.053     0.053   0.0% |
 Hartree integrate/restrict:                 0.055     0.055   0.0% |
 Poisson:                                    0.273     0.019   0.0% |
  Communicate from 1D:                       0.040     0.040   0.0% |
  Communicate from 2D:                       0.036     0.036   0.0% |
  Communicate to 1D:                         0.057     0.057   0.0% |
  Communicate to 2D:                         0.042     0.042   0.0% |
  FFT 1D:                                    0.025     0.025   0.0% |
  FFT 2D:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 1.381     1.381   0.0% |
 vbar:                                       0.011     0.011   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5590.968     4.510   0.1% |
 Apply hamiltonian:                          0.169     0.169   0.0% |
 Direct Minimisation step:                5579.481    41.521   0.7% |
  Get Search Direction:                    311.620   311.620   5.3% |-|
  Gradient unoccupied orbitals:             58.168    26.389   0.5% |
   Apply hamiltonian:                       18.802    18.802   0.3% |
   Orthonormalize:                          12.977     0.041   0.0% |
    calc_s_matrix:                           2.541     2.541   0.0% |
    inverse-cholesky:                        0.677     0.677   0.0% |
    projections:                             0.023     0.023   0.0% |
    rotate_psi_s:                            9.695     9.695   0.2% |
  Inner loop:                             5161.178   151.645   2.6% ||
   Density:                                  0.246     0.000   0.0% |
    Atomic density matrices:                 0.045     0.045   0.0% |
    Mix:                                     0.146     0.146   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.054     0.054   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  3309.117    58.748   1.0% |
    KS e/g grid calculations:              299.320    24.201   0.4% |
     Apply hamiltonian:                    275.120   275.120   4.7% |-|
    SIC e/g grid calculations:            2909.209    55.431   0.9% |
     Get Pseudo Potential:                2358.640  2358.640  40.3% |---------------|
     PAW:                                  495.138   495.138   8.5% |--|
    Unitary gradients:                      41.839    41.839   0.7% |
   Hamiltonian:                              3.636     0.007   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.113     0.113   0.0% |
    Hartree integrate/restrict:              0.158     0.158   0.0% |
    New Kinetic Energy:                      0.244     0.244   0.0% |
    Poisson:                                 0.563     0.027   0.0% |
     Communicate from 1D:                    0.090     0.090   0.0% |
     Communicate from 2D:                    0.082     0.082   0.0% |
     Communicate to 1D:                      0.089     0.089   0.0% |
     Communicate to 2D:                      0.099     0.099   0.0% |
     FFT 1D:                                 0.051     0.051   0.0% |
     FFT 2D:                                 0.125     0.125   0.0% |
    XC 3D grid:                              2.531     2.531   0.0% |
    vbar:                                    0.019     0.019   0.0% |
   Unitary matrix:                           0.484     0.484   0.0% |
   Update Kohn-Sham energy:               1696.050     0.047   0.0% |
    Density:                               102.384     0.030   0.0% |
     Atomic density matrices:               16.491    16.491   0.3% |
     Mix:                                   63.543    63.543   1.1% |
     Multipole moments:                      0.385     0.385   0.0% |
     Pseudo density:                        21.936    21.909   0.4% |
      Symmetrize density:                    0.027     0.027   0.0% |
    Hamiltonian:                          1593.619     2.707   0.0% |
     Atomic:                                 0.280     0.276   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.298     0.298   0.0% |
     Communicate:                           48.807    48.807   0.8% |
     Hartree integrate/restrict:            58.514    58.514   1.0% |
     New Kinetic Energy:                    78.099    78.099   1.3% ||
     Poisson:                              263.425    12.585   0.2% |
      Communicate from 1D:                  40.757    40.757   0.7% |
      Communicate from 2D:                  37.668    37.668   0.6% |
      Communicate to 1D:                    42.373    42.373   0.7% |
      Communicate to 2D:                    42.911    42.911   0.7% |
      FFT 1D:                               28.134    28.134   0.5% |
      FFT 2D:                               58.998    58.998   1.0% |
     XC 3D grid:                          1134.412  1134.412  19.4% |-------|
     vbar:                                   7.078     7.078   0.1% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                            6.993     0.022   0.0% |
   calc_s_matrix:                            1.290     1.290   0.0% |
   inverse-cholesky:                         1.747     1.747   0.0% |
   projections:                              0.011     0.011   0.0% |
   rotate_psi_s:                             3.923     3.923   0.1% |
 Inner loop:                                 5.187     0.739   0.0% |
  Energy and gradients:                      3.159     0.049   0.0% |
   KS e/g grid calculations:                 0.174     0.019   0.0% |
    Apply hamiltonian:                       0.155     0.155   0.0% |
   SIC e/g grid calculations:                2.902     0.060   0.0% |
    Get Pseudo Potential:                    2.389     2.389   0.0% |
    PAW:                                     0.452     0.452   0.0% |
   Unitary gradients:                        0.034     0.034   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.289     0.000   0.0% |
   Density:                                  0.091     0.000   0.0% |
    Atomic density matrices:                 0.014     0.014   0.0% |
    Mix:                                     0.051     0.051   0.0% |
    Multipole moments:                       0.003     0.003   0.0% |
    Pseudo density:                          0.022     0.022   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.198     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:                             0.031     0.031   0.0% |
    Hartree integrate/restrict:              0.047     0.047   0.0% |
    New Kinetic Energy:                      0.049     0.049   0.0% |
    Poisson:                                 0.197     0.012   0.0% |
     Communicate from 1D:                    0.029     0.029   0.0% |
     Communicate from 2D:                    0.025     0.025   0.0% |
     Communicate to 1D:                      0.028     0.028   0.0% |
     Communicate to 2D:                      0.029     0.029   0.0% |
     FFT 1D:                                 0.033     0.033   0.0% |
     FFT 2D:                                 0.041     0.041   0.0% |
    XC 3D grid:                              0.865     0.865   0.0% |
    vbar:                                    0.006     0.006   0.0% |
 Orthonormalize:                             0.111     0.000   0.0% |
  Orthonormalize:                            0.111     0.000   0.0% |
   calc_s_matrix:                            0.021     0.021   0.0% |
   inverse-cholesky:                         0.011     0.011   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.078     0.078   0.0% |
 SIC e/g grid calculations:                  1.510     0.059   0.0% |
  Get Pseudo Potential:                      1.223     1.223   0.0% |
  PAW:                                       0.227     0.227   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                     261.108   261.108   4.5% |-|
-------------------------------------------------------------------
Total:                                              5853.982 100.0%

Memory usage: 2.45 GiB
Date: Fri Aug 25 15:55:17 2023
