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

User:   aes38@compute-9
Date:   Mon Sep 11 11:14:17 2023
Arch:   x86_64
Pid:    1911273
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicfromreal/fourthext/test
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/fourthext/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: 334.26 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: 200,
                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}
  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: 406.08 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         iter
                         energy  eigst   dens             inner loop
iter:   1 11:18:29    -7.256732  +1.88  -14.84c   -2.0000          17
iter:   2 11:21:28    -7.974299  +1.57  -15.36c   -2.0000          26
iter:   3 11:24:55    -7.668520  +1.32  -15.16c   -2.0000          17
iter:   4 11:26:35    -8.706720  +1.20  -15.57c   -2.0000          16
iter:   5 11:36:20    -8.698197  +1.12  -15.41c   -2.0000          18
iter:   6 11:38:34    -9.208074  +0.98  -15.27c   -2.0000          15
iter:   7 11:45:23    -8.381754  +1.32  -14.98c   -2.0000          19
iter:   8 11:46:50    -8.714373  +1.24  -15.54c   -2.0000          14
iter:   9 11:55:00    -9.235798  +1.20  -15.57c   -2.0000          16
iter:  10 11:56:33    -8.585790  +1.42  -15.30c   -2.0000          17
iter:  11 11:58:03    -8.644398  +1.54  -15.26c   -2.0000          15
iter:  12 11:59:36    -8.875191  +1.49  -15.49c   -2.0000          17
iter:  13 12:01:02    -8.863340  +1.38  -15.27c   -2.0000          14
iter:  14 12:09:12    -8.909824  +1.36  -15.78c   -2.0000          16
iter:  15 12:10:30    -9.191164  +1.25  -15.08c   -2.0000          10
iter:  16 12:17:03    -9.414666  +0.77  -1.72    -2.0000          41
iter:  17 12:19:35    -9.038300  +1.34  -15.14c   -2.0000          11
iter:  18 12:22:30    -9.174569  +1.76  -15.14c   -2.0000          15
iter:  19 12:27:17    -9.644636  +0.11  -1.80    -2.0000          19
iter:  20 12:34:08    -9.481522  +0.53  -4.50c   -2.0000          45
iter:  21 12:35:21    -9.559356  +0.97  -1.82    -2.0000          22
iter:  22 12:37:12    -7.917874  +2.34  -15.02c   -2.0000          15
iter:  23 12:38:38    -8.276058  +1.30  -15.37c   -2.0000          14
iter:  24 12:40:00    -8.453574  +1.71  -15.37c   -2.0000          12
iter:  25 12:54:44    -8.907626  +1.69  -15.21c   -2.0000          15
iter:  26 12:56:08    -8.863489  +1.82  -15.48c   -2.0000          13
iter:  27 12:59:46    -7.732540  +2.38  -15.35c   -2.0000          14
iter:  28 13:01:53    -6.305445  +2.72  -15.44c   -2.0000          13
iter:  29 13:03:22    -3.155068  +3.20  -15.28c   -2.0000          15
iter:  30 13:07:45    -6.775006  +2.67  -2.44    -2.0000          20
iter:  31 13:10:03    -8.153794  +1.36  -14.60c   -2.0000          10
iter:  32 13:12:14    -8.079093  +1.87  -15.07c   -2.0000          14
iter:  33 13:20:09    -9.029124  +1.15  -1.87    -2.0000          68
iter:  34 13:22:22    -9.028376  +1.17  -14.99c   -2.0000          14
iter:  35 13:33:02    -8.463736  +1.71  -15.22c   -2.0000          15
iter:  36 13:46:48    -8.872692  +1.81  -15.24c   -2.0000          18
iter:  37 13:52:07    -9.154208  +1.29  -15.16c   -2.0000          19
iter:  38 13:53:33    -9.269303  +1.27  -15.42c   -2.0000          14
iter:  39 13:55:43    -9.166740  +1.50  -15.51c   -2.0000          13
iter:  40 14:06:13    -8.665947  +1.36  -15.45c   -2.0000          18
iter:  41 14:08:27    -9.613310  +1.68  -15.23c   -2.0000          15
iter:  42 14:10:05    -8.911480  +1.50  -14.73c   -2.0000          14
iter:  43 14:11:37    -7.973898  +2.43  -15.45c   -2.0000          14
iter:  44 14:14:51    -7.822064  +2.34  -15.30c   -2.0000          12
iter:  45 14:16:18    -7.966510  +2.27  -15.53c   -2.0000          12
iter:  46 14:18:26    -8.647749  +1.68  -15.11c   -2.0000          13
iter:  47 14:19:57    -7.574115  +2.09  -15.54c   -2.0000          16
iter:  48 14:24:49    -8.145133  +1.15  -1.97    -2.0000          27
iter:  49 14:27:38    -8.306355  +2.15  -14.62c   -2.0000          14
iter:  50 14:39:41    -7.791869  +1.63  -15.51c   -2.0000          19
iter:  51 14:41:10    -8.530659  +1.71  -15.47c   -2.0000          15
iter:  52 14:42:39    -8.503508  +1.68  -15.33c   -2.0000          15
iter:  53 14:44:07    -9.432484  +2.00  -15.26c   -2.0000          15
iter:  54 14:49:23    -8.330393  +2.22  -15.09c   -2.0000          17
iter:  55 14:57:37    -9.067022  +0.58  -4.21c   -2.0000          43
iter:  56 15:00:40    -9.390840  +0.60  -1.80    -2.0000          44
iter:  57 15:03:20    -9.214748  +1.33  -15.10c   -2.0000          15
iter:  58 15:13:06    -9.134283  +1.54  -15.22c   -2.0000          16
iter:  59 15:15:20    -9.061791  +1.86  -15.06c   -2.0000          14
iter:  60 15:29:26    -9.473515  +0.99  -1.80    -2.0000         140
iter:  61 15:31:22     1.011248  +3.56  -14.88c   -2.0000          12
iter:  62 15:32:49    18.711673  +4.02  -15.41c   -2.0000          14
iter:  63 15:38:55     2.477344  +3.42  -4.62c   -2.0000          41
iter:  64 15:41:48     8.554960  +3.62  -4.91c   -2.0000          41
iter:  65 15:44:06    -1.654718  +3.22  -5.67c   -2.0000          32
iter:  66 15:45:11    -8.079230  +2.23  -1.76    -2.0000          18
iter:  67 15:46:53    -8.696261  +2.26  -14.95c   -2.0000          15
iter:  68 15:52:07    -7.760915  +2.35  -15.41c   -2.0000          16
iter:  69 15:54:18    -4.877569  +3.07  -15.44c   -2.0000          14
iter:  70 15:58:11    -6.869257  +2.61  -3.27    -2.0000          34
iter:  71 15:59:06    -8.032777  +1.18  -1.87    -2.0000          13
iter:  72 16:00:58    -9.221664  +0.88  -14.65c   -2.0000          15
iter:  73 16:04:37    -7.819406  +1.70  -15.19c   -2.0000          14
iter:  74 16:08:28    -7.996721  +1.44  -1.90    -2.0000          24
iter:  75 16:11:05    -9.275649  +1.33  -14.90c   -2.0000          16
iter:  76 16:13:20    -9.133600  +1.74  -15.20c   -2.0000          16
iter:  77 16:15:28    -9.039852  +1.83  -15.52c   -2.0000          13
iter:  78 16:18:15    -9.405191  +1.34  -15.40c   -2.0000          10
iter:  79 16:20:27    -9.398497  +1.50  -15.18c   -2.0000          15
iter:  80 16:30:06    -9.387302  +1.15  -15.33c   -2.0000          16
iter:  81 16:33:02    -9.332627  +1.40  -15.31c   -2.0000          15
iter:  82 16:34:23    -9.297394  +1.86  -15.47c   -2.0000          11
iter:  83 16:42:05    -9.540499  +0.66  -3.66    -2.0000          53
iter:  84 16:46:13    -9.573477  +0.63  -3.69    -2.0000          60
iter:  85 16:47:28    -9.636406  +0.56  -4.10c   -2.0000          22
iter:  86 16:49:06    -9.008426  +2.23  -14.94c   -2.0000           9
iter:  87 16:58:17    -9.601948  +0.47  -3.27    -2.0000          57
iter:  88 16:59:29    -9.629560  +0.67  -1.84    -2.0000          21
iter:  89 17:01:24    -9.350991  +1.94  -14.68c   -2.0000          13
iter:  90 17:02:42    -8.062309  +2.35  -15.28c   -2.0000          10
iter:  91 17:09:28    -9.160474  +1.80  -14.87c   -2.0000          17
iter:  92 17:10:57    -7.690035  +2.20  -15.38c   -2.0000          15
iter:  93 17:22:21    -7.737145  +2.21  -15.49c   -2.0000          22
iter:  94 17:23:55    -7.396383  +2.69  -15.26c   -2.0000          17
iter:  95 17:26:09    -6.857264  +2.77  -15.11c   -2.0000          15
iter:  96 17:32:15    -3.053080  +3.22  -15.24c   -2.0000          18
iter:  97 17:39:09    -6.214189  +2.67  -5.56c   -2.0000          48
iter:  98 17:40:06    -7.706353  +1.86  -1.86    -2.0000          14
iter:  99 17:42:03    -8.209642  +1.91  -14.92c   -2.0000          14
iter: 100 17:43:19    -7.994004  +2.03  -15.34c   -2.0000           9
iter: 101 17:46:22    -8.521082  +2.34  -15.45c   -2.0000          17
iter: 102 17:47:49    -8.884726  +2.43  -15.34c   -2.0000          14
iter: 103 17:50:05    -7.876395  +2.05  -15.58c   -2.0000          16
iter: 104 17:51:32    -8.385838  +2.54  -15.39c   -2.0000          14
iter: 105 17:52:50    -6.943414  +2.61  -15.54c   -2.0000          10
iter: 106 17:54:27    -6.853489  +2.71  -15.26c   -2.0000          18
iter: 107 17:56:13    -5.585574  +2.99  -15.41c   -2.0000          23
iter: 108 18:00:36    -7.377001  +2.39  -1.76    -2.0000          18
iter: 109 18:05:32    -9.327524  +1.25  -1.72    -2.0000          29
iter: 110 18:08:05    -9.373133  +1.06  -15.03c   -2.0000          13
iter: 111 18:21:25    -9.389636  +1.56  -15.23c   -2.0000          15
iter: 112 18:22:49    -9.012971  +1.87  -15.26c   -2.0000          13
iter: 113 18:24:20    -9.161676  +2.16  -15.19c   -2.0000          16
iter: 114 18:25:42    -8.350998  +2.50  -15.56c   -2.0000          12
iter: 115 18:27:09    -9.012101  +2.34  -15.37c   -2.0000          14
iter: 116 18:30:57    -9.391606  +0.99  -15.19c   -2.0000          18
iter: 117 18:33:10    -9.249891  +1.32  -15.02c   -2.0000          15
iter: 118 18:48:05    -9.143385  +1.54  -15.34c   -2.0000          18
iter: 119 18:49:39    -9.137552  +1.95  -15.35c   -2.0000          17
iter: 120 18:51:07    -7.565142  +2.58  -15.16c   -2.0000          14
iter: 121 18:53:20    -3.382122  +3.26  -15.08c   -2.0000          15
iter: 122 18:58:11    -6.579882  +2.74  -1.72    -2.0000          28
iter: 123 19:00:07    -8.946916  +1.94  -14.56c   -2.0000          14
iter: 124 19:09:28    -9.602276  +0.68  -1.81    -2.0000          86
iter: 125 19:11:19    -9.326802  +1.48  -14.77c   -2.0000          13
iter: 126 19:13:34    -9.196801  +2.00  -15.29c   -2.0000          16
iter: 127 19:16:34    -9.222011  +1.56  -15.27c   -2.0000          16
iter: 128 19:23:57    -9.469349  +0.68  -4.55c   -2.0000          53
iter: 129 19:27:15    -9.575740  +0.67  -2.03    -2.0000          48
iter: 130 19:30:03    -9.401940  +1.22  -14.86c   -2.0000          15
iter: 131 19:32:18    -9.354129  +1.68  -15.52c   -2.0000          16
iter: 132 19:33:45    -9.087349  +2.03  -15.16c   -2.0000          14
iter: 133 19:35:14    -8.781911  +2.22  -15.43c   -2.0000          15
iter: 134 19:46:37    -9.543283  +0.90  -4.16c   -2.0000          66
iter: 135 20:00:15    -9.642131  +0.41  -1.81    -2.0000         190
iter: 136 20:05:50    -7.805726  +2.16  -1.71    -2.0000          18
iter: 137 20:08:28    -9.225298  +1.95  -14.67c   -2.0000          13
iter: 138 20:20:11    -9.352349  +0.64  -15.27c   -2.0000          11
iter: 139 20:23:14    -9.504907  +0.96  -15.13c   -2.0000          18
iter: 140 20:25:18    -9.316308  +1.36  -15.24c   -2.0000          11
iter: 141 20:28:13    -9.475015  +1.52  -15.30c   -2.0000          15
iter: 142 20:32:22    -9.689564  +0.42  -2.57    -2.0000          19
iter: 143 20:40:05    -9.582676  +0.64  -3.70    -2.0000          53
iter: 144 20:42:00    -9.639350  +0.53  -1.88    -2.0000          31
iter: 145 20:43:46    -9.471877  +0.49  -14.81c   -2.0000          15
iter: 146 20:45:49    -8.791067  +2.06  -15.22c   -2.0000          11
iter: 147 20:47:17    -9.375357  +1.89  -15.24c   -2.0000          15
iter: 148 20:49:29    -9.438141  +1.26  -15.48c   -2.0000          15
iter: 149 20:51:39    -9.293817  +1.56  -15.38c   -2.0000          14
iter: 150 20:53:54    -9.223717  +1.73  -15.32c   -2.0000          16
iter: 151 21:00:51    -9.597637  +0.75  -3.76    -2.0000          53
iter: 152 21:02:04    -9.624020  +0.96  -2.67    -2.0000          22
iter: 153 21:03:56    -9.260707  +2.07  -14.99c   -2.0000          15
iter: 154 21:05:23    -8.200227  +2.37  -15.29c   -2.0000          14
iter: 155 21:06:41    -7.853188  +2.46  -15.27c   -2.0000          10
iter: 156 21:08:51    -7.950373  +2.45  -15.52c   -2.0000          14
iter: 157 21:10:23    -6.213902  +2.83  -15.16c   -2.0000          16
iter: 158 21:11:54    -5.477107  +3.07  -15.07c   -2.0000          16
iter: 159 21:13:26    -6.506789  +2.86  -15.52c   -2.0000          16
iter: 160 21:15:32    -7.672905  +2.40  -15.33c   -2.0000          12
iter: 161 21:17:14    -7.971399  +2.24  -14.63c   -2.0000          15
iter: 162 21:18:33    -3.668550  +3.25  -15.25c   -2.0000          10
iter: 163 21:19:50     7.536759  +3.77  -15.48c   -2.0000          10
iter: 164 21:21:49    47.909846  +4.31  -15.46c   -2.0000           9
iter: 165 21:23:13    85.335129  +4.52  -15.52c   -2.0000          13
iter: 166 21:28:25    -1.183216  +3.42  -15.34c   -2.0000          17
iter: 167 21:29:51    -4.889258  +3.20  -15.40c   -2.0000          14
iter: 168 21:31:19    -7.180884  +2.69  -15.35c   -2.0000          14
iter: 169 21:33:23    -7.704921  +2.58  -15.55c   -2.0000          11
iter: 170 21:40:04    -9.218274  +0.94  -3.89    -2.0000          48
iter: 171 21:43:53    -9.319330  +0.67  -4.17c   -2.0000          57
iter: 172 21:45:01    -9.389020  +0.43  -1.71    -2.0000          19
iter: 173 21:47:33    -9.172032  +1.57  -14.95c   -2.0000          12
iter: 174 21:54:19    -9.392907  -0.14  -4.48c   -2.0000          49
iter: 175 21:57:10    -9.405141  -0.02  -4.24c   -2.0000          43
iter: 176 21:59:34    -9.409648  +0.05  -4.84c   -2.0000          36
iter: 177 22:02:11    -9.393527  +0.89  -4.09c   -2.0000          41
iter: 178 22:04:54    -9.401783  +0.86  -3.32    -2.0000          41
iter: 179 22:07:25    -9.429349  -0.25  -3.83    -2.0000          37
iter: 180 22:09:53    -9.433811  -0.22  -4.03c   -2.0000          37
iter: 181 22:12:15    -9.433431  +0.14  -4.11c   -2.0000          35
iter: 182 22:14:51    -9.431574c +0.39  -4.90c   -2.0000          39
iter: 183 22:17:28    -9.440767  -0.81  -3.95    -2.0000          38
iter: 184 22:19:35    -9.441423  -0.81  -3.36    -2.0000          32
iter: 185 22:21:30    -9.441762c -0.78  -5.35c   -2.0000          29
iter: 186 22:23:41    -9.439053c +0.01  -3.57    -2.0000          33
iter: 187 22:25:45    -9.442754c -1.35  -4.12c   -2.0000          29
iter: 188 22:28:05    -9.442957c -1.45  -5.06c   -2.0000          34
iter: 189 22:29:58    -9.442936c -1.20  -4.50c   -2.0000          29
iter: 190 22:32:06    -9.443090c -1.26  -4.51c   -2.0000          32
iter: 191 22:34:15    -9.441154c -0.19  -5.22c   -2.0000          31
iter: 192 22:36:12    -9.443337c -1.99  -5.13c   -2.0000          27
iter: 193 22:37:20    -9.443385c -3.01  -4.85c   -2.0000          15
iter: 194 22:38:49    -9.443388c -2.08  -5.37c   -2.0000          20
iter: 195 22:39:52    -9.443330c -1.55  -5.51c   -2.0000          14
iter: 196 22:41:24    -9.443429c -2.63  -4.96c   -2.0000          21
iter: 197 22:42:44    -9.443439c -3.15  -5.98c   -2.0000          18
iter: 198 22:43:43    -9.443441c -2.94  -4.39c   -2.0000          13
iter: 199 22:45:03    -9.443410c -1.97  -5.93c   -2.0000          18
iter: 200 22:46:15    -9.443446c -2.89  -5.50c   -2.0000          16
iter: 201 22:47:14    -9.443450c -3.71  -5.14c   -2.0000          13
iter: 202 22:48:13    -9.443451c -3.67  -4.74c   -2.0000          13
iter: 203 22:49:07    -9.443449c -3.05  -5.82c   -2.0000          12
iter: 204 22:50:14    -9.443451c -3.37  -5.78c   -2.0000          15
iter: 205 22:50:51    -9.443453c -4.08  -5.61c   -2.0000           8
iter: 206 22:51:28    -9.443453c -4.24  -5.15c   -2.0000           8
iter: 207 22:52:18    -9.443452c -3.49  -5.53c   -2.0000          11
iter: 208 22:53:12    -9.443453c -3.65  -5.59c   -2.0000          12
iter: 209 22:54:02    -9.443454c -4.12  -5.13c   -2.0000          11
iter: 210 22:55:09    -9.443454c -4.46  -5.01c   -2.0000          15
iter: 211 22:55:46    -9.443454c -4.57  -5.53c   -2.0000           8
iter: 212 22:56:40    -9.443454c -3.70  -4.97c   -2.0000          12
iter: 213 22:58:09    -9.443454c -4.49  -5.93c   -2.0000          20
iter: 214 22:58:46    -9.443454c -5.50  -5.76c   -2.0000           8
iter: 215 22:59:32    -9.443454c -4.84  -5.12c   -2.0000          10
iter: 216 23:00:13    -9.443454c -4.73  -6.09c   -2.0000           9
iter: 217 23:00:54    -9.443455c -4.56  -5.64c   -2.0000           9
iter: 218 23:01:48    -9.443454c -3.74  -4.99c   -2.0000          12
iter: 219 23:02:34    -9.443455c -4.62  -5.30c   -2.0000          10
iter: 220 23:03:19    -9.443455c -6.25c -5.18c   -2.0000          10

Occupied states converged after 914 KS and 1079 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  23:03:21  -13.400760     1.3e+03
iter:   2  23:03:23  -13.778988     3.7e+02
iter:   3  23:03:26  -13.629695     9.7e+02
iter:   4  23:03:28  -13.744394     7.2e+02
iter:   5  23:03:30  -14.048604     5.2e+02
iter:   6  23:03:33  -14.170126     3.1e+02
iter:   7  23:03:35  -14.087527     5.2e+02
iter:   8  23:03:37  -13.880149     8.0e+02
iter:   9  23:03:40  -14.084694     5.2e+02
iter:  10  23:03:42  -14.162900     3.4e+02
iter:  11  23:03:44  -14.078081     5.3e+02
iter:  12  23:03:46  -13.849618     8.4e+02
iter:  13  23:03:49  -14.076462     5.3e+02
iter:  14  23:03:51  -14.162879     3.5e+02
iter:  15  23:03:53  -14.071662     5.4e+02
iter:  16  23:03:56  -13.831279     8.5e+02
iter:  17  23:03:58  -14.070397     5.4e+02
iter:  18  23:04:00  -14.161355     3.5e+02
iter:  19  23:04:02  -14.065117     5.4e+02
iter:  20  23:04:05  -13.811516     8.6e+02
iter:  21  23:04:07  -14.063626     5.4e+02
iter:  22  23:04:09  -14.159569     3.6e+02
iter:  23  23:04:12  -14.058533     5.5e+02
iter:  24  23:04:14  -13.791241     8.8e+02
iter:  25  23:04:16  -14.056862     5.5e+02
iter:  26  23:04:19  -14.157901     3.7e+02
iter:  27  23:04:21  -14.052676     5.5e+02
iter:  28  23:04:23  -13.772512     8.9e+02
iter:  29  23:04:25  -14.051319     5.5e+02
iter:  30  23:04:28  -14.156710     3.7e+02
iter:  31  23:04:30  -14.049683     5.5e+02
iter:  32  23:04:32  -13.762370     8.8e+02
iter:  33  23:04:35  -14.051530     5.4e+02
iter:  34  23:04:37  -14.157218     3.7e+02
iter:  35  23:04:39  -14.057565     5.2e+02
iter:  36  23:04:41  -13.873975     7.1e+02
iter:  37  23:04:44  -14.111630     4.5e+02
iter:  38  23:04:46  -14.136834     4.1e+02
iter:  39  23:04:48  -14.185823     3.0e+02
iter:  40  23:04:51  -14.188287     2.8e+02
iter:  41  23:04:53  -14.247588     2.3e+02
iter:  42  23:04:55  -14.278381     2.0e+02
iter:  43  23:04:58  -14.270884     2.6e+02
iter:  44  23:05:00  -14.197273     4.5e+02
iter:  45  23:05:02  -14.272338     2.6e+02
iter:  46  23:05:04  -14.308187     1.4e+02
iter:  47  23:05:07  -14.320096     1.5e+02
iter:  48  23:05:09  -14.290496     2.4e+02
iter:  49  23:05:11  -14.327780     1.3e+02
iter:  50  23:05:14  -14.369592     9.6e+01
iter:  51  23:05:16  -14.343556     2.2e+02
iter:  52  23:05:18  -14.379358     9.8e+01
iter:  53  23:05:20  -14.406486     1.8e+01
iter:  54  23:05:23  -14.397736     7.9e+01
iter:  55  23:05:25  -14.414028     1.2e+01
iter:  56  23:05:27  -14.406200     2.9e+01
iter:  57  23:05:30  -14.323066     3.0e+02
iter:  58  23:05:32  -14.381471     1.2e+02
iter:  59  23:05:34  -14.412574     3.7e+01
iter:  60  23:05:37  -14.429323     3.1e+00
iter:  61  23:05:39  -14.420423     3.6e+01
iter:  62  23:05:41  -14.428425     1.4e+01
iter:  63  23:05:43  -14.426427     2.1e+01
iter:  64  23:05:46  -14.403491     9.0e+01
iter:  65  23:05:48  -14.431284     9.8e+00
iter:  66  23:05:50  -14.434472     4.8e+00
iter:  67  23:05:53  -14.434682     5.3e+00
iter:  68  23:05:55  -14.424838     3.2e+01
iter:  69  23:05:57  -14.433620     1.7e+00
iter:  70  23:05:59  -14.433466     3.2e+00
iter:  71  23:06:02  -14.431590     3.9e+00
iter:  72  23:06:04  -14.420114     2.8e+01
iter:  73  23:06:06  -14.428130     1.2e+00
iter:  74  23:06:09  -14.426598     3.0e+00
iter:  75  23:06:11  -14.425287     1.2e+00
iter:  76  23:06:13  -14.418837     8.4e+00
iter:  77  23:06:15  -14.416305     2.3e+00
iter:  78  23:06:18  -14.417874     1.3e+00
iter:  79  23:06:20  -14.418385     1.6e+00
iter:  80  23:06:22  -14.415956     6.2e+00
iter:  81  23:06:25  -14.415994     6.5e-01
iter:  82  23:06:27  -14.412457     2.7e+00
iter:  83  23:06:29  -14.400180     2.5e+01
iter:  84  23:06:32  -14.406462     2.8e+00
iter:  85  23:06:34  -14.405832     2.6e+00
iter:  86  23:06:36  -14.404165     2.5e+00
iter:  87  23:06:38  -14.394026     2.0e+01
iter:  88  23:06:41  -14.399508     1.0e+00
iter:  89  23:06:43  -14.399096     2.3e+00
iter:  90  23:06:45  -14.398119     2.0e+00
iter:  91  23:06:48  -14.365657     8.6e+01
iter:  92  23:06:50  -14.387061     1.0e+01
iter:  93  23:06:52  -14.387817     5.2e+00
iter:  94  23:06:54  -14.385904     4.3e+00
iter:  95  23:06:57  -14.378399     9.6e+00
iter:  96  23:06:59  -14.371973     9.6e+00
iter:  97  23:07:01  -14.376158     2.1e+00
iter:  98  23:07:04  -14.377320     1.4e+00
iter:  99  23:07:06  -14.375825     1.4e+00
iter: 100  23:07:08  -14.337923     1.0e+02
iter: 101  23:07:11  -14.366253     6.6e+00
iter: 102  23:07:13  -14.368728     1.2e+00
iter: 103  23:07:15  -14.367609     7.7e-01
iter: 104  23:07:17  -14.356709     1.4e+01
iter: 105  23:07:20  -14.346993     1.8e+01
iter: 106  23:07:22  -14.355319     8.8e-01
iter: 107  23:07:24  -14.355614     5.9e-01
iter: 108  23:07:27  -14.352097     1.8e+00
iter: 109  23:07:29  -14.336476     2.8e+01
iter: 110  23:07:31  -14.340761     2.8e+00
iter: 111  23:07:33  -14.339092     8.5e-01
iter: 112  23:07:36  -14.335702     9.3e-01
iter: 113  23:07:38  -14.330059     1.1e+01
iter: 114  23:07:40  -14.329828     2.4e+00
iter: 115  23:07:43  -14.331536     6.9e-01
iter: 116  23:07:45  -14.331990     1.7e-01
iter: 117  23:07:47  -14.330552     6.8e-01
iter: 118  23:07:49  -14.326628     3.5e+00
iter: 119  23:07:52  -14.312526     2.5e+01
iter: 120  23:07:54  -14.320631     1.8e-01
iter: 121  23:07:56  -14.320631     5.6e-01
iter: 122  23:07:59  -14.318263     9.6e-01
iter: 123  23:08:01  -14.315745     7.5e-01
iter: 124  23:08:03  -14.312351     1.8e+00
iter: 125  23:08:06  -14.313921     5.4e-02
iter: 126  23:08:08  -14.314015     7.2e-02
iter: 127  23:08:10  -14.312976     5.2e-01
iter: 128  23:08:12  -14.310871     1.4e+00
iter: 129  23:08:15  -14.308261     1.4e+00
iter: 130  23:08:17  -14.308239     4.1e-02
iter: 131  23:08:19  -14.306815     3.9e-01
iter: 132  23:08:22  -14.305984     2.1e-01
iter: 133  23:08:24  -14.305130     3.0e-01
iter: 134  23:08:26  -14.305313     2.5e-02
iter: 135  23:08:28  -14.305239     9.0e-02
iter: 136  23:08:31  -14.304983     6.8e-02
iter: 137  23:08:33  -14.303656     1.7e+00
iter: 138  23:08:35  -14.303755     4.6e-02
iter: 139  23:08:38  -14.303611     2.7e-02
iter: 140  23:08:40  -14.303234     6.2e-02
iter: 141  23:08:42  -14.302584     3.3e-01
iter: 142  23:08:44  -14.302556     3.6e-02
iter: 143  23:08:47  -14.302439     8.0e-03
iter: 144  23:08:49  -14.302309     1.9e-02
iter: 145  23:08:51  -14.301917     2.7e-01
iter: 146  23:08:54  -14.301819     4.4e-02
iter: 147  23:08:56  -14.301855     3.8e-03
iter: 148  23:08:58  -14.301850     1.0e-02
iter: 149  23:09:01  -14.301817     9.0e-03
iter: 150  23:09:03  -14.301717     1.5e-01
iter: 151  23:09:05  -14.301747     4.2e-03
iter: 152  23:09:07  -14.301740     1.6e-03
iter: 153  23:09:10  -14.301716     7.8e-03
iter: 154  23:09:12  -14.301666     3.1e-02
iter: 155  23:09:14  -14.301642     4.8e-03
iter: 156  23:09:17  -14.301625     1.4e-03
iter: 157  23:09:19  -14.301591     3.6e-03
iter: 158  23:09:21  -14.301492     1.4e-01
iter: 159  23:09:23  -14.301530     2.1e-03
iter: 160  23:09:26  -14.301524     1.1e-03
iter: 161  23:09:28  -14.301510     2.9e-03
iter: 162  23:09:30  -14.301491     3.0e-03
iter: 163  23:09:33  -14.301464     1.4e-02
iter: 164  23:09:35  -14.301473     3.7e-04

Unoccupied orbitals converged after 164 iterations

Converged after 220 iterations.

Dipole moment: (0.000101, 0.010850, -0.531330) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.491680)
   1 H  ( 0.000000,  0.000000,  0.009351)
   2 H  ( 0.000000,  0.000000,  0.008893)
   3 H  ( 0.000000,  0.000000,  0.008938)

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

Kinetic:         +9.391387
Potential:       -9.707526
External:        +0.000000
XC:             -11.328675
Entropy (-ST):   +0.000000
Local:           +0.244732
SIC:             +1.956627
--------------------------
Free energy:     -9.443455
Extrapolated:    -9.443455

Spin contamination: 0.055974 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -35.10157    1.00000    -35.75391    1.00000
    1    -24.42938    1.00000    -24.64086    1.00000
    2    -24.41200    1.00000    -24.44520    1.00000
    3    -11.09526    0.00000    -21.50690    1.00000
    4     -2.85639    0.00000     -2.56743    1.00000
    5     -1.00750    0.00000     -3.53160    0.00000
    6     -1.00692    0.00000     -1.73376    0.00000
    7      0.30372    0.00000     -1.71778    0.00000
    8      0.31378    0.00000     -0.79445    0.00000
    9      0.41566    0.00000     -0.73200    0.00000
   10      0.64398    0.00000     -0.71877    0.00000
   11      0.65187    0.00000     -0.35556    0.00000
   12      0.65487    0.00000     -0.34675    0.00000
   13      0.76135    0.00000     -0.25133    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    -28.01503    1.00000    0    -27.55007    1.00000
    2    -27.96410    1.00000    2    -27.52313    1.00000
    1    -27.96383    1.00000    1    -27.52222    1.00000
    3    -11.08296    0.00000    3    -23.65848    1.00000
    4     -2.47360    0.00000   13     -3.21852    0.00000
    9     -0.53480    0.00000    4     -2.66041    1.00000
    5     -0.22393    0.00000    5     -1.53875    0.00000
   12     -0.19519    0.00000   12     -1.15220    0.00000
    6      0.12068    0.00000   11     -0.99712    0.00000
   13      0.24079    0.00000    9     -0.94542    0.00000
   11      0.38100    0.00000   10     -0.66166    0.00000
    7      0.43416    0.00000    8     -0.64654    0.00000
   10      0.47719    0.00000    7     -0.52037    0.00000
    8      0.63584    0.00000    6     -0.50142    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.867213 -11.086081  -0.218868    1.000  1.000
band:   1   10.850216 -11.069329  -0.219113    1.000  1.000
band:   2   10.842244 -11.057514  -0.215270    1.000  1.000
---------------------------------------------------------
Total       32.559674 -33.212924  -0.653251


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.251769 -10.453961  -0.202193    1.000  1.000
band:   1   10.169272 -10.392717  -0.223445    1.000  1.000
band:   2   10.169457 -10.392913  -0.223456    1.000  1.000
band:   3   10.011106 -10.351624  -0.340518    1.000  1.000
band:   4    1.858384  -2.172148  -0.313765    1.000  1.000
---------------------------------------------------------
Total       42.459987 -43.763363  -1.303376


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            1.458     0.007   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:                           0.045     0.045   0.0% |
 Hartree integrate/restrict:            0.070     0.070   0.0% |
 Initialize Hamiltonian:                0.000     0.000   0.0% |
 Poisson:                               0.393     0.021   0.0% |
  Communicate from 1D:                  0.076     0.076   0.0% |
  Communicate from 2D:                  0.066     0.066   0.0% |
  Communicate to 1D:                    0.071     0.071   0.0% |
  Communicate to 2D:                    0.073     0.073   0.0% |
  FFT 1D:                               0.025     0.025   0.0% |
  FFT 2D:                               0.059     0.059   0.0% |
 XC 3D grid:                            0.932     0.932   0.0% |
 vbar:                                  0.011     0.011   0.0% |
LCAO initialization:                    0.447     0.337   0.0% |
 LCAO eigensolver:                      0.070     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.056     0.056   0.0% |
  Orbital Layouts:                      0.012     0.012   0.0% |
  Potential matrix:                     0.002     0.002   0.0% |
  Sum over cells:                       0.000     0.000   0.0% |
 LCAO to grid:                          0.036     0.036   0.0% |
 Set positions (LCAO WFS):              0.004     0.001   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:                               0.001     0.001   0.0% |
  mktci:                                0.001     0.001   0.0% |
Redistribute:                           0.001     0.001   0.0% |
SCF-cycle:                          42904.624    81.597   0.2% |
 Apply hamiltonian:                     0.247     0.247   0.0% |
 Direct Minimisation step:          42813.041   189.469   0.4% |
  Get Search Direction:               586.072   586.072   1.4% ||
  Gradient unoccupied orbitals:        91.650    41.793   0.1% |
   Apply hamiltonian:                  28.408    28.408   0.1% |
   Orthonormalize:                     21.449     0.056   0.0% |
    calc_s_matrix:                      2.779     2.779   0.0% |
    inverse-cholesky:                   1.087     1.087   0.0% |
    projections:                        0.033     0.033   0.0% |
    rotate_psi_s:                      17.494    17.494   0.0% |
  Inner loop:                       41914.610  1392.414   3.2% ||
   Density:                            36.562     0.008   0.0% |
    Atomic density matrices:            5.487     5.487   0.0% |
    Mix:                               23.921    23.921   0.1% |
    Multipole moments:                  0.086     0.086   0.0% |
    Pseudo density:                     7.060     7.049   0.0% |
     Symmetrize density:                0.011     0.011   0.0% |
   Energy and gradients:            25718.163   493.948   1.1% |
    KS e/g grid calculations:        2160.345   233.863   0.5% |
     Apply hamiltonian:              1926.482  1926.482   4.5% |-|
    SIC e/g grid calculations:      22786.704   537.101   1.2% |
     Get Pseudo Potential:          18954.740 18954.740  44.1% |-----------------|
     PAW:                            3294.862  3294.862   7.7% |--|
    Unitary gradients:                277.166   277.166   0.6% |
   Hamiltonian:                       540.559     1.366   0.0% |
    Atomic:                             0.078     0.077   0.0% |
     XC Correction:                     0.001     0.001   0.0% |
    Calculate atomic Hamiltonians:      0.094     0.094   0.0% |
    Communicate:                       13.991    13.991   0.0% |
    Hartree integrate/restrict:        21.160    21.160   0.0% |
    New Kinetic Energy:                20.059    20.059   0.0% |
    Poisson:                          122.247     4.655   0.0% |
     Communicate from 1D:              24.653    24.653   0.1% |
     Communicate from 2D:              22.099    22.099   0.1% |
     Communicate to 1D:                22.331    22.331   0.1% |
     Communicate to 2D:                23.859    23.859   0.1% |
     FFT 1D:                            7.905     7.905   0.0% |
     FFT 2D:                           16.746    16.746   0.0% |
    XC 3D grid:                       358.946   358.946   0.8% |
    vbar:                               2.617     2.617   0.0% |
   Unitary matrix:                      4.021     4.021   0.0% |
   Update Kohn-Sham energy:         14222.856     0.366   0.0% |
    Density:                          856.001     0.194   0.0% |
     Atomic density matrices:         101.171   101.171   0.2% |
     Mix:                             588.662   588.662   1.4% ||
     Multipole moments:                 1.565     1.565   0.0% |
     Pseudo density:                  164.410   164.224   0.4% |
      Symmetrize density:               0.186     0.186   0.0% |
    Hamiltonian:                    13366.489    34.014   0.1% |
     Atomic:                            1.864     1.837   0.0% |
      XC Correction:                    0.027     0.027   0.0% |
     Calculate atomic Hamiltonians:     2.321     2.321   0.0% |
     Communicate:                     344.671   344.671   0.8% |
     Hartree integrate/restrict:      521.593   521.593   1.2% |
     New Kinetic Energy:              496.907   496.907   1.2% |
     Poisson:                        3011.072   114.551   0.3% |
      Communicate from 1D:            607.626   607.626   1.4% ||
      Communicate from 2D:            544.925   544.925   1.3% ||
      Communicate to 1D:              547.598   547.598   1.3% ||
      Communicate to 2D:              586.275   586.275   1.4% ||
      FFT 1D:                         195.590   195.590   0.5% |
      FFT 2D:                         414.508   414.508   1.0% |
     XC 3D grid:                     8889.684  8889.684  20.7% |-------|
     vbar:                             64.361    64.361   0.1% |
   projections:                         0.034     0.034   0.0% |
  Orthonormalize:                      31.240     0.086   0.0% |
   calc_s_matrix:                       3.968     3.968   0.0% |
   inverse-cholesky:                    3.662     3.662   0.0% |
   projections:                         0.046     0.046   0.0% |
   rotate_psi_s:                       23.478    23.478   0.1% |
 Inner loop:                            7.430     1.106   0.0% |
  Energy and gradients:                 4.573     0.077   0.0% |
   KS e/g grid calculations:            0.266     0.031   0.0% |
    Apply hamiltonian:                  0.235     0.235   0.0% |
   SIC e/g grid calculations:           4.192     0.102   0.0% |
    Get Pseudo Potential:               3.476     3.476   0.0% |
    PAW:                                0.614     0.614   0.0% |
   Unitary gradients:                   0.039     0.039   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              1.750     0.000   0.0% |
   Density:                             0.115     0.000   0.0% |
    Atomic density matrices:            0.016     0.016   0.0% |
    Mix:                                0.075     0.075   0.0% |
    Multipole moments:                  0.000     0.000   0.0% |
    Pseudo density:                     0.023     0.023   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         1.635     0.004   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:                        0.043     0.043   0.0% |
    Hartree integrate/restrict:         0.066     0.066   0.0% |
    New Kinetic Energy:                 0.063     0.063   0.0% |
    Poisson:                            0.377     0.014   0.0% |
     Communicate from 1D:               0.078     0.078   0.0% |
     Communicate from 2D:               0.069     0.069   0.0% |
     Communicate to 1D:                 0.066     0.066   0.0% |
     Communicate to 2D:                 0.074     0.074   0.0% |
     FFT 1D:                            0.025     0.025   0.0% |
     FFT 2D:                            0.051     0.051   0.0% |
    XC 3D grid:                         1.073     1.073   0.0% |
    vbar:                               0.008     0.008   0.0% |
 Orthonormalize:                        0.179     0.000   0.0% |
  Orthonormalize:                       0.179     0.000   0.0% |
   calc_s_matrix:                       0.019     0.019   0.0% |
   inverse-cholesky:                    0.051     0.051   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.108     0.108   0.0% |
 SIC e/g grid calculations:             2.129     0.080   0.0% |
  Get Pseudo Potential:                 1.742     1.742   0.0% |
  PAW:                                  0.307     0.307   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                101.304   101.304   0.2% |
--------------------------------------------------------------
Total:                                        43007.834 100.0%

Memory usage: 6.52 GiB
Date: Mon Sep 11 23:11:04 2023
