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

User:   aes38@compute-47
Date:   Sat Aug 26 12:52:31 2023
Arch:   x86_64
Pid:    881818
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicfromreal/firstext
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/firstext/triplet.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: 329.57 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: 404.87 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 13:38:17   -10.190761  +1.81  -5.19c   -2.0000
iter:   2 13:55:34   -11.098067  +0.94  -4.77c   -2.0000
iter:   3 14:01:54   -11.242299  +0.60  -5.26c   -2.0000
iter:   4 14:08:05   -11.216472  +1.38  -4.24c   -2.0000
iter:   5 14:12:49   -11.245006  +1.14  -4.30c   -2.0000
iter:   6 14:16:17   -11.289667  -0.01  -4.64c   -2.0000
iter:   7 14:19:57   -11.295666  -0.43  -5.14c   -2.0000
iter:   8 14:23:50   -11.297342  -0.35  -4.95c   -2.0000
iter:   9 14:27:48   -11.290608  +0.48  -4.96c   -2.0000
iter:  10 14:29:56   -11.298645  -0.64  -4.95c   -2.0000
iter:  11 14:31:49   -11.299418  -2.08  -4.77c   -2.0000
iter:  12 14:33:17   -11.299498c -2.49  -4.82c   -2.0000
iter:  13 14:35:10   -11.299403c -1.27  -4.58c   -2.0000
iter:  14 14:37:05   -11.299376c -1.21  -5.04c   -2.0000
iter:  15 14:37:56   -11.299554c -2.90  -4.46c   -2.0000
iter:  16 14:38:47   -11.299560c -3.70  -5.04c   -2.0000
iter:  17 14:39:38   -11.299562c -3.14  -4.50c   -2.0000
iter:  18 14:40:32   -11.299552c -2.34  -4.77c   -2.0000
iter:  19 14:41:24   -11.299564c -3.68  -5.77c   -2.0000
iter:  20 14:42:15   -11.299565c -4.73  -5.25c   -2.0000
iter:  21 14:43:08   -11.299565c -4.07  -5.05c   -2.0000
iter:  22 14:44:00   -11.299564c -3.72  -5.11c   -2.0000
iter:  23 14:44:51   -11.299565c -3.75  -5.33c   -2.0000
iter:  24 14:45:41   -11.299565c -5.54  -5.60c   -2.0000
iter:  25 14:46:32   -11.299565c -6.17c -6.31c   -2.0000

Occupied states converged after 203 KS and 392 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:46:43  -10.391714     7.3e+01
iter:   2  14:46:55  -10.517411     9.3e+00
iter:   3  14:47:09  -10.534107     9.8e+00
iter:   4  14:47:21  -10.542110     8.4e+00
iter:   5  14:47:37  -10.534274     2.2e+01
iter:   6  14:47:49  -10.543653     3.3e+00
iter:   7  14:48:03  -10.546448     2.2e+00
iter:   8  14:48:17  -10.547987     8.3e-01
iter:   9  14:48:32  -10.547040     1.9e+00
iter:  10  14:48:45  -10.542811     1.3e+01
iter:  11  14:48:59  -10.547918     6.6e-01
iter:  12  14:49:12  -10.548580     1.6e-01
iter:  13  14:49:24  -10.548501     6.2e-01
iter:  14  14:49:39  -10.545686     8.9e+00
iter:  15  14:49:52  -10.548360     2.8e-01
iter:  16  14:50:07  -10.548510     3.6e-01
iter:  17  14:50:21  -10.548428     8.7e-01
iter:  18  14:50:36  -10.548130     1.8e+00
iter:  19  14:50:49  -10.548652     1.6e-01
iter:  20  14:51:03  -10.548722     1.0e-01
iter:  21  14:51:13  -10.548741     1.8e-01
iter:  22  14:51:26  -10.548479     1.1e+00
iter:  23  14:51:40  -10.548701     2.1e-01
iter:  24  14:51:54  -10.548788     7.6e-02
iter:  25  14:52:08  -10.548807     3.6e-02
iter:  26  14:52:22  -10.548757     2.0e-01
iter:  27  14:52:36  -10.548754     1.3e-01
iter:  28  14:52:49  -10.548759     5.9e-02
iter:  29  14:53:03  -10.548775     3.4e-02
iter:  30  14:53:16  -10.548707     2.2e-01
iter:  31  14:53:30  -10.548588     4.4e-01
iter:  32  14:53:44  -10.548774     3.5e-02
iter:  33  14:53:58  -10.548800     9.5e-03
iter:  34  14:54:12  -10.548788     3.6e-02
iter:  35  14:54:26  -10.548626     4.8e-01
iter:  36  14:54:40  -10.548734     8.3e-02
iter:  37  14:54:53  -10.548738     1.8e-02
iter:  38  14:55:07  -10.548709     5.0e-02
iter:  39  14:55:21  -10.548559     4.0e-01
iter:  40  14:55:36  -10.548674     3.4e-02
iter:  41  14:55:50  -10.548685     7.9e-03
iter:  42  14:56:03  -10.548667     2.8e-02
iter:  43  14:56:17  -10.548606     2.3e-01
iter:  44  14:56:31  -10.548654     3.0e-02
iter:  45  14:56:45  -10.548670     1.1e-02
iter:  46  14:57:00  -10.548676     1.1e-02
iter:  47  14:57:14  -10.548520     5.2e-01
iter:  48  14:57:29  -10.548659     5.1e-02
iter:  49  14:57:42  -10.548681     7.4e-03
iter:  50  14:57:57  -10.548686     3.6e-03
iter:  51  14:58:11  -10.548684     1.4e-02
iter:  52  14:58:25  -10.548312     1.1e+00
iter:  53  14:58:39  -10.548689     1.5e-02
iter:  54  14:58:53  -10.548697     6.3e-03
iter:  55  14:59:07  -10.548679     8.6e-02
iter:  56  14:59:21  -10.548685     7.9e-02
iter:  57  14:59:35  -10.548467     7.4e-01
iter:  58  14:59:49  -10.548712     8.1e-03
iter:  59  15:00:03  -10.548715     2.7e-03
iter:  60  15:00:17  -10.548699     3.3e-02
iter:  61  15:00:32  -10.548681     4.1e-02
iter:  62  15:00:45  -10.548524     3.9e-01
iter:  63  15:01:00  -10.548662     9.9e-03
iter:  64  15:01:14  -10.548674     7.9e-03
iter:  65  15:01:28  -10.548663     4.6e-02
iter:  66  15:01:42  -10.548648     6.9e-02
iter:  67  15:01:57  -10.548368     8.1e-01
iter:  68  15:02:11  -10.548655     1.1e-02
iter:  69  15:02:24  -10.548666     1.3e-02
iter:  70  15:02:38  -10.548643     8.4e-02
iter:  71  15:02:52  -10.548628     5.0e-02
iter:  72  15:03:06  -10.548453     3.8e-01
iter:  73  15:03:20  -10.548587     1.1e-02
iter:  74  15:03:34  -10.548544     1.6e-01
iter:  75  15:03:48  -10.548534     1.6e-01
iter:  76  15:04:02  -10.548332     6.6e-01
iter:  77  15:04:16  -10.548543     4.2e-02
iter:  78  15:04:29  -10.548580     1.6e-02
iter:  79  15:04:43  -10.548583     6.8e-02
iter:  80  15:04:58  -10.548217     1.2e+00
iter:  81  15:05:11  -10.548498     8.4e-02
iter:  82  15:05:25  -10.548459     5.1e-02
iter:  83  15:05:40  -10.548214     3.5e-01
iter:  84  15:05:54  -10.546857     4.2e+00
iter:  85  15:06:08  -10.547373     1.6e+00
iter:  86  15:06:20  -10.546966     9.1e-01
iter:  87  15:06:34  -10.546199     7.6e-01
iter:  88  15:06:48  -10.539178     2.3e+01
iter:  89  15:07:01  -10.546107     2.5e+00
iter:  90  15:07:15  -10.547186     4.1e-01
iter:  91  15:07:28  -10.547184     1.6e+00
iter:  92  15:07:43  -10.547393     7.6e-01
iter:  93  15:07:56  -10.520823     8.2e+01
iter:  94  15:08:10  -10.547176     5.3e-01
iter:  95  15:08:24  -10.546469     2.6e+00
iter:  96  15:08:37  -10.544414     6.7e+00
iter:  97  15:08:50  -10.535634     2.9e+01
iter:  98  15:09:04  -10.545847     8.7e-01
iter:  99  15:09:18  -10.546778     2.2e-01
iter: 100  15:09:32  -10.546888     4.1e-01
iter: 101  15:09:45  -10.533673     4.0e+01
iter: 102  15:09:59  -10.546170     3.3e-01
iter: 103  15:10:13  -10.546390     5.3e-01
iter: 104  15:10:27  -10.542559     1.3e+01
iter: 105  15:10:41  -10.545037     5.0e+00
iter: 106  15:10:55  -10.546878     1.5e-01
iter: 107  15:11:08  -10.546934     2.2e-01
iter: 108  15:11:22  -10.546530     1.2e+00
iter: 109  15:11:36  -10.546091     2.4e+00
iter: 110  15:11:50  -10.546149     2.0e+00
iter: 111  15:12:03  -10.546910     1.0e-01
iter: 112  15:12:18  -10.546806     3.2e-01
iter: 113  15:12:32  -10.546342     2.1e+00
iter: 114  15:12:45  -10.545709     3.4e+00
iter: 115  15:12:58  -10.546856     3.5e-01
iter: 116  15:13:12  -10.547010     3.4e-02
iter: 117  15:13:25  -10.547003     2.1e-01
iter: 118  15:13:40  -10.546710     1.1e+00
iter: 119  15:13:54  -10.546521     1.2e+00
iter: 120  15:14:08  -10.546991     4.8e-02
iter: 121  15:14:22  -10.547031     8.1e-02
iter: 122  15:14:36  -10.547051     8.8e-02
iter: 123  15:14:50  -10.546116     2.9e+00
iter: 124  15:15:02  -10.547065     6.6e-02
iter: 125  15:15:16  -10.547098     7.9e-03
iter: 126  15:15:30  -10.547091     4.3e-02
iter: 127  15:15:44  -10.547058     1.5e-01
iter: 128  15:15:58  -10.546728     1.1e+00
iter: 129  15:16:12  -10.547100     7.5e-03
iter: 130  15:16:25  -10.547107     1.2e-02
iter: 131  15:16:40  -10.547080     1.0e-01
iter: 132  15:16:53  -10.547007     3.0e-01
iter: 133  15:17:08  -10.547102     1.5e-02
iter: 134  15:17:22  -10.547111     1.1e-02
iter: 135  15:17:36  -10.547101     4.4e-02
iter: 136  15:17:50  -10.546909     6.4e-01
iter: 137  15:18:04  -10.547107     1.8e-02
iter: 138  15:18:18  -10.547113     5.6e-03
iter: 139  15:18:32  -10.547101     3.9e-02
iter: 140  15:18:46  -10.547107     2.5e-02
iter: 141  15:19:00  -10.546908     6.1e-01
iter: 142  15:19:14  -10.547108     1.0e-02
iter: 143  15:19:28  -10.547108     3.2e-02
iter: 144  15:19:42  -10.547105     6.1e-02
iter: 145  15:19:56  -10.547075     1.3e-01
iter: 146  15:20:10  -10.547116     1.2e-02
iter: 147  15:20:23  -10.547121     3.7e-03
iter: 148  15:20:37  -10.547115     2.1e-02
iter: 149  15:20:51  -10.547115     3.1e-02
iter: 150  15:21:05  -10.546711     1.3e+00
iter: 151  15:21:18  -10.547126     3.8e-03
iter: 152  15:21:33  -10.547129     2.6e-03
iter: 153  15:21:48  -10.547117     6.1e-02
iter: 154  15:22:03  -10.547111     9.1e-02
iter: 155  15:22:16  -10.547140     6.8e-03
iter: 156  15:22:30  -10.547144     2.1e-03
iter: 157  15:22:44  -10.547141     1.4e-02
iter: 158  15:22:57  -10.547075     2.2e-01
iter: 159  15:23:11  -10.547147     1.2e-03
iter: 160  15:23:25  -10.547147     8.0e-04
iter: 161  15:23:39  -10.547144     8.9e-03
iter: 162  15:23:53  -10.547141     2.2e-02
iter: 163  15:24:07  -10.547147     4.8e-03
iter: 164  15:24:21  -10.547150     4.5e-04

Unoccupied orbitals converged after 164 iterations

Converged after 25 iterations.

Dipole moment: (0.009575, -0.005530, 0.361055) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.510765)
   1 H  ( 0.000000,  0.000000,  0.004572)
   2 H  ( 0.000000,  0.000000,  0.004855)
   3 H  ( 0.000000,  0.000000,  0.002581)

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

Kinetic:        +13.332323
Potential:      -14.151844
External:        +0.000000
XC:             -12.665100
Entropy (-ST):   +0.000000
Local:           +0.241239
SIC:             +1.943817
--------------------------
Free energy:    -11.299565
Extrapolated:   -11.299565

Spin contamination: 0.030259 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.00944    1.00000    -33.76165    1.00000
    1    -22.41367    1.00000    -22.72312    1.00000
    2    -22.38711    1.00000    -22.56886    1.00000
    3     -9.47938    0.00000    -19.66290    1.00000
    4     -1.61456    0.00000     -4.25778    1.00000
    5      0.03649    0.00000     -1.13983    0.00000
    6      0.04339    0.00000     -1.13128    0.00000
    7      0.32150    0.00000     -0.74978    0.00000
    8      0.49595    0.00000     -0.15970    0.00000
    9      0.60506    0.00000     -0.10024    0.00000
   10      0.62474    0.00000     -0.09505    0.00000
   11      0.72507    0.00000      0.15462    0.00000
   12      0.76593    0.00000      0.16027    0.00000
   13      0.76695    0.00000      0.20116    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    -25.99011    1.00000    2    -25.79466    1.00000
    1    -25.91072    1.00000    0    -25.68978    1.00000
    2    -25.90939    1.00000    1    -25.20892    1.00000
    3     -9.47528    0.00000    3    -21.79185    1.00000
    4     -1.31263    0.00000    4     -4.48911    1.00000
    5      0.07965    0.00000    6     -1.07187    0.00000
    6      0.13389    0.00000    5     -1.00763    0.00000
    8      0.23226    0.00000    7     -0.73837    0.00000
    7      0.34081    0.00000    9     -0.16511    0.00000
   12      0.60031    0.00000    8     -0.16010    0.00000
   11      0.65687    0.00000   11      0.01723    0.00000
    9      0.65810    0.00000   12      0.04045    0.00000
   13      0.67659    0.00000   10      0.05633    0.00000
   10      0.70061    0.00000   13      0.16926    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.806448 -11.027355  -0.220907    1.000  1.000
band:   1   10.781597 -10.998837  -0.217240    1.000  1.000
band:   2   10.789273 -11.011081  -0.221808    1.000  1.000
---------------------------------------------------------
Total       32.377317 -33.037272  -0.659955


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.237281 -10.459424  -0.222143    1.000  1.000
band:   1   10.059854 -10.291089  -0.231234    1.000  1.000
band:   2   10.185993 -10.421246  -0.235253    1.000  1.000
band:   3    9.681929 -10.016420  -0.334491    1.000  1.000
band:   4    2.633553  -2.894294  -0.260741    1.000  1.000
---------------------------------------------------------
Total       42.798611 -44.082473  -1.283862


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.697     0.015   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:                           0.147     0.147   0.0% |
 Hartree integrate/restrict:            0.198     0.198   0.0% |
 Initialize Hamiltonian:                0.018     0.018   0.0% |
 Poisson:                               0.619     0.025   0.0% |
  Communicate from 1D:                  0.083     0.083   0.0% |
  Communicate from 2D:                  0.098     0.098   0.0% |
  Communicate to 1D:                    0.092     0.092   0.0% |
  Communicate to 2D:                    0.121     0.121   0.0% |
  FFT 1D:                               0.060     0.060   0.0% |
  FFT 2D:                               0.139     0.139   0.0% |
 XC 3D grid:                            2.691     2.691   0.0% |
 vbar:                                  0.008     0.008   0.0% |
LCAO initialization:                    1.449     0.793   0.0% |
 LCAO eigensolver:                      0.496     0.001   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.302     0.302   0.0% |
  Orbital Layouts:                      0.190     0.190   0.0% |
  Potential matrix:                     0.003     0.003   0.0% |
  Sum over cells:                       0.001     0.001   0.0% |
 LCAO to grid:                          0.081     0.081   0.0% |
 Set positions (LCAO WFS):              0.079     0.073   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:                               0.003     0.003   0.0% |
  mktci:                                0.002     0.002   0.0% |
Redistribute:                           0.001     0.001   0.0% |
SCF-cycle:                           9074.794     4.589   0.1% |
 Apply hamiltonian:                     1.846     1.846   0.0% |
 Direct Minimisation step:           9022.390   197.415   2.2% ||
  Get Search Direction:              2218.290  2218.290  24.2% |---------|
  Gradient unoccupied orbitals:       302.959    73.439   0.8% |
   Apply hamiltonian:                 191.862   191.862   2.1% ||
   Orthonormalize:                     37.658     0.080   0.0% |
    calc_s_matrix:                      7.138     7.138   0.1% |
    inverse-cholesky:                  13.651    13.651   0.1% |
    projections:                        0.050     0.050   0.0% |
    rotate_psi_s:                      16.738    16.738   0.2% |
  Inner loop:                        6297.721    78.784   0.9% |
   Density:                             0.929     0.000   0.0% |
    Atomic density matrices:            0.194     0.194   0.0% |
    Mix:                                0.599     0.599   0.0% |
    Multipole moments:                  0.052     0.052   0.0% |
    Pseudo density:                     0.084     0.084   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Energy and gradients:             5242.241    18.099   0.2% |
    KS e/g grid calculations:         327.068     7.724   0.1% |
     Apply hamiltonian:               319.344   319.344   3.5% ||
    SIC e/g grid calculations:       4857.284    15.837   0.2% |
     Get Pseudo Potential:           4392.008  4392.008  47.9% |------------------|
     PAW:                             449.439   449.439   4.9% |-|
    Unitary gradients:                 39.790    39.790   0.4% |
   Hamiltonian:                         8.713     0.017   0.0% |
    Atomic:                             0.001     0.001   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.001     0.001   0.0% |
    Communicate:                        0.300     0.300   0.0% |
    Hartree integrate/restrict:         0.345     0.345   0.0% |
    New Kinetic Energy:                 0.908     0.908   0.0% |
    Poisson:                            1.174     0.073   0.0% |
     Communicate from 1D:               0.159     0.159   0.0% |
     Communicate from 2D:               0.166     0.166   0.0% |
     Communicate to 1D:                 0.222     0.222   0.0% |
     Communicate to 2D:                 0.208     0.208   0.0% |
     FFT 1D:                            0.113     0.113   0.0% |
     FFT 2D:                            0.233     0.233   0.0% |
    XC 3D grid:                         5.957     5.957   0.1% |
    vbar:                               0.011     0.011   0.0% |
   Unitary matrix:                      0.181     0.181   0.0% |
   Update Kohn-Sham energy:           966.873     0.011   0.0% |
    Density:                           84.150     0.007   0.0% |
     Atomic density matrices:          13.959    13.959   0.2% |
     Mix:                              59.339    59.339   0.6% |
     Multipole moments:                 3.472     3.472   0.0% |
     Pseudo density:                    7.373     7.355   0.1% |
      Symmetrize density:               0.018     0.018   0.0% |
    Hamiltonian:                      882.712     0.688   0.0% |
     Atomic:                            0.075     0.061   0.0% |
      XC Correction:                    0.014     0.014   0.0% |
     Calculate atomic Hamiltonians:     0.099     0.099   0.0% |
     Communicate:                      31.873    31.873   0.3% |
     Hartree integrate/restrict:       28.530    28.530   0.3% |
     New Kinetic Energy:               99.618    99.618   1.1% |
     Poisson:                         117.091     8.670   0.1% |
      Communicate from 1D:             18.695    18.695   0.2% |
      Communicate from 2D:             18.598    18.598   0.2% |
      Communicate to 1D:               18.580    18.580   0.2% |
      Communicate to 2D:               18.843    18.843   0.2% |
      FFT 1D:                          10.497    10.497   0.1% |
      FFT 2D:                          23.209    23.209   0.3% |
     XC 3D grid:                      602.880   602.880   6.6% |--|
     vbar:                              1.858     1.858   0.0% |
   projections:                         0.000     0.000   0.0% |
  Orthonormalize:                       6.005     0.009   0.0% |
   calc_s_matrix:                       1.070     1.070   0.0% |
   inverse-cholesky:                    2.420     2.420   0.0% |
   projections:                         0.004     0.004   0.0% |
   rotate_psi_s:                        2.502     2.502   0.0% |
 Inner loop:                           33.436     1.261   0.0% |
  Energy and gradients:                27.686     0.057   0.0% |
   KS e/g grid calculations:            1.559     0.044   0.0% |
    Apply hamiltonian:                  1.515     1.515   0.0% |
   SIC e/g grid calculations:          25.887     0.061   0.0% |
    Get Pseudo Potential:              23.480    23.480   0.3% |
    PAW:                                2.345     2.345   0.0% |
   Unitary gradients:                   0.184     0.184   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              4.487     0.000   0.0% |
   Density:                             0.354     0.000   0.0% |
    Atomic density matrices:            0.081     0.081   0.0% |
    Mix:                                0.208     0.208   0.0% |
    Multipole moments:                  0.022     0.022   0.0% |
    Pseudo density:                     0.043     0.043   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         4.133     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:                        0.142     0.142   0.0% |
    Hartree integrate/restrict:         0.111     0.111   0.0% |
    New Kinetic Energy:                 0.474     0.474   0.0% |
    Poisson:                            0.572     0.074   0.0% |
     Communicate from 1D:               0.070     0.070   0.0% |
     Communicate from 2D:               0.090     0.090   0.0% |
     Communicate to 1D:                 0.075     0.075   0.0% |
     Communicate to 2D:                 0.079     0.079   0.0% |
     FFT 1D:                            0.049     0.049   0.0% |
     FFT 2D:                            0.135     0.135   0.0% |
    XC 3D grid:                         2.824     2.824   0.0% |
    vbar:                               0.008     0.008   0.0% |
 Orthonormalize:                        0.411     0.000   0.0% |
  Orthonormalize:                       0.411     0.000   0.0% |
   calc_s_matrix:                       0.072     0.072   0.0% |
   inverse-cholesky:                    0.210     0.210   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.129     0.129   0.0% |
 SIC e/g grid calculations:            12.121     0.080   0.0% |
  Get Pseudo Potential:                10.737    10.737   0.1% |
  PAW:                                  1.305     1.305   0.0% |
Set symmetry:                           0.014     0.014   0.0% |
Other:                                 83.632    83.632   0.9% |
--------------------------------------------------------------
Total:                                         9163.586 100.0%

Memory usage: 1.88 GiB
Date: Sat Aug 26 15:25:15 2023
