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

User:   aes38@compute-42
Date:   Wed Aug 23 07:29:19 2023
Arch:   x86_64
Pid:    456769
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicreal/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/Real/secondext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 331.27 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:
  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: PM,
                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: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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.)

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
 

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: 331.27 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

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
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    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 07:53:48    -9.240094  +0.04  -4.00    +0.0000
iter:   2 08:03:13    -9.319615  -0.85  -4.01c   +0.0000
iter:   3 08:12:26    -9.325145  -0.48  -5.01c   -0.0000
iter:   4 08:20:29    -9.330315  -0.24  -5.81c   -0.0000
iter:   5 08:29:29    -9.231438  +1.52  -4.31c   -0.0000
iter:   6 08:37:05    -9.337084  -0.58  -4.69c   -0.0000
iter:   7 08:44:34    -9.338555  -1.20  -4.77c   -0.0000
iter:   8 08:51:13    -9.338018c -0.33  -3.76    -0.0000
iter:   9 08:59:16    -9.330331  +0.51  -5.19c   -0.0000
iter:  10 09:04:36    -9.339206  -0.81  -5.05c   -0.0000
iter:  11 09:08:07    -9.339746  -2.38  -5.50c   +0.0000
iter:  12 09:15:27    -9.339755c -1.51  -3.85    +0.0000
iter:  13 09:20:39    -9.339787c -1.47  -5.67c   +0.0000
iter:  14 09:31:13    -9.339151c -0.57  -3.32    +0.0000
iter:  15 09:34:40    -9.339895c -2.87  -5.17c   +0.0000
iter:  16 09:35:24    -9.339904c -3.22  -4.28c   +0.0000
iter:  17 09:47:33    -9.339902c -2.37  -3.98    +0.0000
iter:  18 09:48:04    -9.339900c -2.26  -3.99    +0.0000
iter:  19 09:55:07    -9.339914c -3.34  -4.61c   +0.0000
iter:  20 09:58:10    -9.339916c -3.22  -5.80c   +0.0000
iter:  21 10:20:46    -9.338640c -2.65  -1.67    +0.0000
iter:  22 10:33:05    -9.340005c -2.22  -3.54    -0.0000
iter:  23 10:41:23    -9.340172c -2.02  -4.93c   -0.0000
iter:  24 10:50:18    -9.330298  +0.05  -3.75    -0.0000
iter:  25 10:59:22    -9.340156  -0.39  -4.74c   -0.0000
iter:  26 11:06:54    -9.341418  -0.93  -4.17c   -0.0000
iter:  27 11:15:37    -9.333149  +0.58  -4.70c   -0.0000
iter:  28 11:23:52    -9.340220  +0.24  -4.77c   -0.0000
iter:  29 11:32:41    -9.330926  +0.72  -4.37c   -0.0000
iter:  30 11:40:17    -9.344288  -0.07  -3.24    -0.0000
iter:  31 11:44:23    -9.346475  -0.70  -5.04c   -0.0000
iter:  32 11:52:30    -9.347327c -0.89  -3.58    -0.0000
iter:  33 12:00:09    -9.343435c +0.22  -2.81    -0.0000
iter:  34 12:06:40    -9.348117  -1.85  -5.10c   -0.0000
iter:  35 12:12:56    -9.348123  -1.49  -5.08c   -0.0000
iter:  36 12:20:02    -9.348053c -1.07  -4.86c   -0.0000
iter:  37 12:26:57    -9.343879  +0.16  -4.64c   -0.0000
iter:  38 12:33:08    -9.348166  -1.21  -3.39    -0.0000
iter:  39 12:39:38    -9.348374  -3.36  -4.23c   -0.0000
iter:  40 12:43:54    -9.348374c -2.27  -4.48c   -0.0000
iter:  41 12:45:32    -9.348389c -2.42  -5.80c   -0.0000
iter:  42 12:48:04    -9.348235c -1.22  -5.94c   -0.0000
iter:  43 12:51:53    -9.348404c -3.12  -4.08c   -0.0000
iter:  44 12:52:25    -9.348408c -3.58  -4.38c   -0.0000
iter:  45 12:52:56    -9.348407c -3.02  -4.15c   -0.0000
iter:  46 12:58:56    -9.348377c -1.96  -4.99c   -0.0000
iter:  47 12:59:26    -9.348410c -3.49  -4.59c   -0.0000
iter:  48 12:59:57    -9.348411c -4.21  -4.80c   -0.0000
iter:  49 13:00:28    -9.348410c -3.30  -4.50c   -0.0000
iter:  50 13:00:59    -9.348411c -3.36  -4.47c   -0.0000
iter:  51 13:01:29    -9.348396c -2.24  -4.24c   -0.0000
iter:  52 13:02:01    -9.348412c -4.34  -4.71c   -0.0000
iter:  53 13:02:33    -9.348413c -5.44  -5.36c   -0.0000
iter:  54 13:03:05    -9.348413c -4.35  -4.72c   -0.0000
iter:  55 13:03:37    -9.348411c -3.33  -4.90c   -0.0000
iter:  56 13:04:10    -9.348413c -4.46  -5.54c   -0.0000
iter:  57 13:04:41    -9.348413c -6.60  -5.44c   -0.0000
iter:  58 13:05:13    -9.348413c -4.96  -5.19c   -0.0000
iter:  59 13:05:46    -9.348413c -4.79  -5.25c   -0.0000
iter:  60 13:06:17    -9.348412c -3.49  -4.89c   -0.0000
iter:  61 13:06:49    -9.348413c -5.53  -5.40c   -0.0000
iter:  62 13:07:22    -9.348413c -6.52  -5.93c   -0.0000
iter:  63 13:07:54    -9.348413c -5.05  -5.24c   -0.0000
iter:  64 13:08:26    -9.348413c -4.86  -5.21c   -0.0000
iter:  65 13:12:28    -9.348412c -3.91  -4.78c   -0.0000
iter:  66 13:13:00    -9.348413c -4.95  -4.98c   -0.0000
iter:  67 13:13:30    -9.348413c -5.36  -4.78c   -0.0000
iter:  68 13:17:30    -9.348412c -4.00  -4.49c   -0.0000
iter:  69 13:18:02    -9.348413c -5.94  -4.95c   -0.0000
iter:  70 13:22:18    -9.348413c -4.96  -3.92    -0.0000
iter:  71 13:22:50    -9.348413c -5.64  -4.77c   -0.0000
iter:  72 13:26:50    -9.348412c -4.15  -4.22c   -0.0000
iter:  73 13:27:22    -9.348412c -4.29  -4.96c   -0.0000
iter:  74 13:27:55    -9.348413c -4.72  -4.76c   -0.0000
iter:  75 13:31:56    -9.348412c -4.21  -4.38c   -0.0000
iter:  76 13:32:27    -9.348413c -4.33  -4.77c   -0.0000
iter:  77 13:36:26    -9.348413c -4.79  -3.77    -0.0000
iter:  78 13:36:57    -9.348413c -4.36  -4.61c   -0.0000
iter:  79 13:40:56    -9.348411c -3.47  -4.24c   -0.0000
iter:  80 13:41:29    -9.348412c -3.72  -4.50c   -0.0000
iter:  81 13:45:40    -9.348412c -4.61  -4.30c   -0.0000
iter:  82 13:49:41    -9.348412c -3.78  -3.86    -0.0000
iter:  83 13:50:12    -9.348411c -3.24  -4.79c   -0.0000
iter:  84 13:50:44    -9.348413c -5.86  -5.11c   -0.0000
iter:  85 13:51:16    -9.348413c -6.83  -5.90c   -0.0000
iter:  86 13:51:46    -9.348413c -5.48  -5.18c   -0.0000
iter:  87 13:52:17    -9.348413c -4.40  -5.26c   -0.0000
iter:  88 13:52:49    -9.348413c -4.99  -5.73c   -0.0000
iter:  89 13:53:20    -9.348413c -5.02  -5.05c   -0.0000
iter:  90 13:53:52    -9.348413c -4.34  -4.80c   -0.0000
iter:  91 13:58:45    -9.348412c -3.73  -4.62c   -0.0000
iter:  92 13:59:17    -9.348413c -5.09  -5.15c   -0.0000
iter:  93 14:03:42    -9.348412c -4.13  -4.12c   -0.0000
iter:  94 14:04:12    -9.348413c -5.09  -4.52c   -0.0000
iter:  95 14:09:27    -9.348410c -3.12  -5.19c   -0.0000
iter:  96 14:13:59    -9.348413c -4.89  -4.00c   -0.0000
iter:  97 14:18:22    -9.348413c -4.46  -4.97c   -0.0000
iter:  98 14:18:53    -9.348406c -2.60  -4.60c   -0.0000
iter:  99 14:23:08    -9.348412c -4.19  -3.48    -0.0000
iter: 100 14:23:40    -9.348412c -4.11  -4.68c   -0.0000
iter: 101 14:28:09    -9.348412c -3.74  -4.39c   -0.0000
iter: 102 14:28:40    -9.348413c -5.48  -4.86c   -0.0000
iter: 103 14:33:08    -9.348412c -3.61  -4.97c   -0.0000
iter: 104 14:37:13    -9.348413c -4.40  -3.33    -0.0000
iter: 105 14:37:45    -9.348413c -4.91  -5.58c   -0.0000
iter: 106 14:38:17    -9.348413c -4.84  -5.06c   -0.0000
iter: 107 14:38:49    -9.348412c -3.83  -5.06c   -0.0000
iter: 108 14:43:16    -9.348412c -4.18  -3.85    -0.0000
iter: 109 14:43:48    -9.348412c -4.56  -5.61c   -0.0000
iter: 110 14:44:20    -9.348413c -5.36  -6.05c   -0.0000
iter: 111 14:44:51    -9.348413c -5.69  -5.64c   -0.0000
iter: 112 14:45:23    -9.348413c -5.69  -5.76c   -0.0000
iter: 113 14:45:55    -9.348413c -5.33  -5.58c   -0.0000
iter: 114 14:46:28    -9.348413c -4.61  -5.35c   -0.0000
iter: 115 14:47:00    -9.348413c -6.17  -5.90c   -0.0000
iter: 116 14:47:33    -9.348413c -6.48  -6.23c   -0.0000
iter: 117 14:48:06    -9.348413c -5.13  -5.50c   -0.0000
iter: 118 14:50:37    -9.348413c -4.54  -5.87c   -0.0000
iter: 119 14:51:09    -9.348413c -5.03  -5.46c   -0.0000
iter: 120 14:53:14    -9.348413c -5.03  -5.74c   -0.0000
iter: 121 14:53:45    -9.348413c -6.39  -5.77c   -0.0000
iter: 122 14:54:17    -9.348413c -5.12  -5.39c   -0.0000
iter: 123 14:58:46    -9.348412c -3.62  -5.02c   -0.0000
iter: 124 15:02:23    -9.348413c -5.27  -6.26c   -0.0000
iter: 125 15:06:47    -9.348412c -4.33  -4.21c   -0.0000
iter: 126 15:08:50    -9.348413c -4.94  -4.95c   -0.0000
iter: 127 15:09:21    -9.348413c -4.88  -5.06c   -0.0000
iter: 128 15:13:30    -9.348412c -4.40  -4.27c   -0.0000
iter: 129 15:16:00    -9.348413c -6.38  -5.56c   -0.0000
iter: 130 15:16:31    -9.348413c -5.90  -5.20c   -0.0000
iter: 131 15:18:34    -9.348413c -5.72  -5.95c   -0.0000
iter: 132 15:19:05    -9.348413c -5.40  -5.71c   +0.0000
iter: 133 15:19:37    -9.348413c -4.83  -5.16c   +0.0000
iter: 134 15:20:08    -9.348413c -4.90  -5.24c   +0.0000
iter: 135 15:22:13    -9.348413c -5.18  -5.71c   +0.0000
iter: 136 15:22:46    -9.348413c -5.07  -5.53c   +0.0000
iter: 137 15:23:18    -9.348413c -4.84  -5.46c   +0.0000
iter: 138 15:27:22    -9.348412c -4.51  -4.63c   +0.0000
iter: 139 15:27:54    -9.348413c -4.85  -4.91c   +0.0000
iter: 140 15:32:14    -9.348412c -4.14  -5.22c   -0.0000
iter: 141 15:36:18    -9.348413c -4.48  -3.77    -0.0000
iter: 142 15:36:50    -9.348412c -3.98  -5.25c   -0.0000
iter: 143 15:37:22    -9.348413c -5.21  -5.92c   -0.0000
iter: 144 15:37:53    -9.348413c -7.24  -5.43c   -0.0000
iter: 145 15:39:56    -9.348412c -4.28  -5.46c   -0.0000
iter: 146 15:42:24    -9.348413c -4.84  -5.60c   -0.0000
iter: 147 15:42:55    -9.348413c -6.99  -5.29c   -0.0000
iter: 148 15:43:27    -9.348413c -6.40  -5.35c   -0.0000
iter: 149 15:45:31    -9.348413c -5.38  -5.67c   -0.0000
iter: 150 15:46:03    -9.348413c -6.16  -5.23c   -0.0000
iter: 151 15:50:29    -9.348412c -4.31  -4.12c   -0.0000
iter: 152 15:54:56    -9.348413c -5.24  -4.57c   -0.0000
iter: 153 15:55:27    -9.348412c -4.20  -5.48c   -0.0000
iter: 154 15:55:59    -9.348413c -5.37  -5.69c   -0.0000
iter: 155 15:58:03    -9.348413c -5.94  -5.76c   -0.0000
iter: 156 15:58:35    -9.348413c -7.02  -5.74c   -0.0000
iter: 157 16:00:25    -9.348413c -5.26  -5.36c   -0.0000
iter: 158 16:00:58    -9.348413c -6.23  -5.38c   -0.0000
iter: 159 16:03:01    -9.348413c -4.90  -5.55c   -0.0000
iter: 160 16:05:06    -9.348413c -6.91  -5.48c   -0.0000
iter: 161 16:05:37    -9.348413c -6.38  -5.23c   -0.0000
iter: 162 16:07:40    -9.348413c -6.09  -5.64c   -0.0000
iter: 163 16:10:09    -9.348413c -4.57  -5.69c   -0.0000
iter: 164 16:12:43    -9.348412c -4.29  -5.59c   -0.0000
iter: 165 16:13:15    -9.348413c -7.35  -5.48c   -0.0000
iter: 166 16:15:20    -9.348413c -5.42  -5.71c   -0.0000
iter: 167 16:15:52    -9.348413c -6.44  -5.80c   -0.0000
iter: 168 16:16:24    -9.348413c -5.16  -5.22c   -0.0000
iter: 169 16:18:27    -9.348413c -4.92  -5.50c   -0.0000
iter: 170 16:18:58    -9.348413c -6.05  -5.21c   -0.0000
iter: 171 16:22:58    -9.348412c -4.10  -4.39c   -0.0000
iter: 172 16:27:07    -9.348413c -6.78  -4.11c   -0.0000
iter: 173 16:31:09    -9.348413c -5.05  -3.77    -0.0000
iter: 174 16:31:41    -9.348413c -4.98  -5.58c   +0.0000
iter: 175 16:34:12    -9.348413c -6.93  -5.73c   +0.0000
iter: 176 16:34:43    -9.348413c -6.87  -5.55c   +0.0000
iter: 177 16:35:15    -9.348413c -6.15  -5.41c   +0.0000
iter: 178 16:35:47    -9.348413c -4.97  -5.08c   +0.0000
iter: 179 16:40:00    -9.348413c -4.93  -4.51c   +0.0000
iter: 180 16:40:32    -9.348413c -5.70  -5.10c   +0.0000
iter: 181 16:44:46    -9.348412c -4.55  -4.92c   +0.0000
iter: 182 16:45:18    -9.348413c -4.57  -4.82c   +0.0000
iter: 183 16:49:34    -9.348413c -4.93  -4.33c   +0.0000
iter: 184 16:51:37    -9.348413c -6.10  -5.52c   +0.0000
iter: 185 16:56:00    -9.348412c -4.09  -3.28    +0.0000
iter: 186 17:00:10    -9.348412c -4.32  -4.71c   +0.0000
iter: 187 17:00:41    -9.348411c -3.27  -4.81c   +0.0000
iter: 188 17:01:12    -9.348413c -5.00  -5.92c   +0.0000
iter: 189 17:03:43    -9.348413c -7.01  -5.57c   +0.0000
iter: 190 17:04:16    -9.348413c -5.39  -5.16c   +0.0000
iter: 191 17:10:03    -9.348406c -2.77  -4.73c   +0.0000
iter: 192 17:15:54    -9.348412c -3.84  -3.85    +0.0000
iter: 193 17:18:12    -9.348412c -3.50  -6.41c   +0.0000
iter: 194 17:22:29    -9.348412c -4.15  -4.70c   -0.0000
iter: 195 17:26:47    -9.348411c -3.32  -3.28    -0.0000
iter: 196 17:27:20    -9.348413c -4.81  -5.07c   -0.0000
iter: 197 17:29:50    -9.348413c -5.56  -5.71c   -0.0000
iter: 198 17:34:11    -9.348413c -4.58  -3.66    +0.0000
iter: 199 17:34:43    -9.348413c -4.77  -4.95c   +0.0000
iter: 200 17:39:36    -9.348412c -4.68  -4.16c   +0.0000
iter: 201 17:43:56    -9.348412c -3.54  -4.27c   +0.0000
iter: 202 17:44:29    -9.348410c -3.02  -5.52c   -0.0000
iter: 203 17:45:02    -9.348413c -6.48  -5.02c   -0.0000
iter: 204 17:47:34    -9.348413c -4.99  -7.18c   -0.0000
iter: 205 17:51:35    -9.348412c -4.82  -4.11c   +0.0000
iter: 206 17:52:07    -9.348413c -5.93  -5.33c   +0.0000
iter: 207 17:54:39    -9.348412c -4.08  -5.77c   +0.0000
iter: 208 17:58:55    -9.348412c -3.72  -4.81c   +0.0000
iter: 209 18:01:12    -9.348413c -4.23  -5.72c   +0.0000
iter: 210 18:05:31    -9.348412c -3.91  -3.51    +0.0000
iter: 211 18:09:58    -9.348413c -4.54  -4.51c   +0.0000
iter: 212 18:10:29    -9.348412c -3.43  -4.99c   +0.0000
iter: 213 18:11:01    -9.348413c -5.41  -5.55c   +0.0000
iter: 214 18:12:49    -9.348413c -6.56  -4.46c   +0.0000
iter: 215 18:13:21    -9.348411c -3.26  -5.44c   +0.0000
iter: 216 18:18:47    -9.348405c -4.09  -5.74c   +0.0000
iter: 217 18:24:00    -9.348407c -2.69  -3.83    +0.0000
iter: 218 18:26:06    -9.348413c -4.99  -5.86c   +0.0000
iter: 219 18:26:37    -9.348413c -6.69  -5.47c   +0.0000
iter: 220 18:27:09    -9.348413c -5.82  -5.14c   +0.0000
iter: 221 18:29:13    -9.348413c -5.07  -5.87c   +0.0000
iter: 222 18:29:45    -9.348413c -5.62  -5.11c   +0.0000
iter: 223 18:34:01    -9.348413c -6.27  -4.12c   +0.0000
iter: 224 18:34:33    -9.348412c -4.10  -4.82c   +0.0000
iter: 225 18:38:51    -9.348413c -4.78  -3.87    +0.0000
iter: 226 18:39:24    -9.348413c -4.15  -5.02c   +0.0000
iter: 227 18:39:56    -9.348413c -6.43  -5.28c   +0.0000
iter: 228 18:40:29    -9.348413c -5.64  -5.33c   +0.0000
iter: 229 18:41:02    -9.348413c -5.00  -5.06c   +0.0000
iter: 230 18:46:02    -9.348412c -3.68  -4.37c   +0.0000
iter: 231 18:50:30    -9.348413c -4.39  -3.24    +0.0000
iter: 232 18:53:01    -9.348411c -3.14  -5.27c   +0.0000
iter: 233 18:53:34    -9.348413c -4.71  -5.82c   +0.0000
iter: 234 18:57:51    -9.348413c -5.33  -4.20c   +0.0000
iter: 235 18:59:57    -9.348413c -5.90  -5.33c   +0.0000
iter: 236 19:05:52    -9.348368c -2.62  -6.07c   +0.0000
iter: 237 19:11:45    -9.348412c -5.38  -5.19c   +0.0000
iter: 238 19:14:15    -9.348412c -4.23  -5.51c   +0.0000
iter: 239 19:18:27    -9.348412c -4.17  -4.15c   +0.0000
iter: 240 19:20:58    -9.348413c -4.86  -5.75c   +0.0000
iter: 241 19:25:13    -9.348412c -4.45  -3.48    +0.0000
iter: 242 19:29:56    -9.348412c -3.98  -4.22c   -0.0000
iter: 243 19:32:26    -9.348411c -3.24  -5.63c   -0.0000
iter: 244 19:32:59    -9.348413c -5.68  -5.24c   -0.0000
iter: 245 19:33:29    -9.348413c -6.34  -5.48c   -0.0000
iter: 246 19:34:02    -9.348413c -7.54c -5.26c   -0.0000

Occupied states converged after 2717 KS and 3052 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  19:34:07  -12.904707     3.0e-01
iter:   2  19:34:13  -12.923329     1.6e+00
iter:   3  19:34:21  -12.911057     9.4e-01
iter:   4  19:34:28  -12.923266     1.6e-01
iter:   5  19:34:35  -12.925037     3.0e-01
iter:   6  19:34:43  -12.920239     4.4e-01
iter:   7  19:34:50  -12.922634     1.2e-01
iter:   8  19:34:57  -12.923951     5.0e-02
iter:   9  19:35:05  -12.923305     7.6e-02
iter:  10  19:35:12  -12.921421     6.3e-01
iter:  11  19:35:20  -12.914067     1.2e+01
iter:  12  19:35:27  -12.919845     7.3e-01
iter:  13  19:35:35  -12.921828     2.6e-01
iter:  14  19:35:42  -12.921522     2.8e-02
iter:  15  19:35:49  -12.920521     3.7e-01
iter:  16  19:35:57  -12.919111     5.3e-01
iter:  17  19:36:04  -12.914461     3.0e+00
iter:  18  19:36:11  -12.917001     7.2e-02
iter:  19  19:36:19  -12.917551     7.3e-03
iter:  20  19:36:26  -12.917459     1.8e-02
iter:  21  19:36:33  -12.915972     4.7e-02
iter:  22  19:36:41  -12.908317     4.0e+00
iter:  23  19:36:48  -12.913353     1.5e-01
iter:  24  19:36:56  -12.913563     2.1e-02
iter:  25  19:37:03  -12.912853     1.8e-02
iter:  26  19:37:10  -12.910749     6.4e-02
iter:  27  19:37:17  -12.908052     8.5e-01
iter:  28  19:37:25  -12.907962     6.5e-02
iter:  29  19:37:32  -12.907892     7.1e-02
iter:  30  19:37:40  -12.907331     1.3e-01
iter:  31  19:37:47  -12.906469     6.3e-02
iter:  32  19:37:54  -12.904070     1.7e+00
iter:  33  19:38:01  -12.905307     2.7e-02
iter:  34  19:38:09  -12.905503     8.3e-03
iter:  35  19:38:16  -12.905429     2.7e-02
iter:  36  19:38:24  -12.904889     4.1e-02
iter:  37  19:38:32  -12.903292     8.3e-01
iter:  38  19:38:39  -12.903480     4.2e-02
iter:  39  19:38:47  -12.903180     5.3e-02
iter:  40  19:38:54  -12.902110     1.3e-01
iter:  41  19:39:02  -12.900689     1.3e-01
iter:  42  19:39:09  -12.899744     8.4e-02
iter:  43  19:39:16  -12.900324     5.3e-03
iter:  44  19:39:24  -12.900349     1.4e-03
iter:  45  19:39:31  -12.899995     2.8e-02
iter:  46  19:39:39  -12.899325     5.0e-02
iter:  47  19:39:46  -12.897589     1.0e+00
iter:  48  19:39:53  -12.898059     1.5e-02
iter:  49  19:40:01  -12.898090     2.7e-03
iter:  50  19:40:08  -12.897781     2.1e-02
iter:  51  19:40:16  -12.897475     5.2e-03
iter:  52  19:40:24  -12.896251     1.1e+00
iter:  53  19:40:31  -12.896745     1.8e-02
iter:  54  19:40:38  -12.896731     1.1e-03
iter:  55  19:40:46  -12.896415     2.0e-02
iter:  56  19:40:53  -12.896122     1.4e-02
iter:  57  19:41:01  -12.895293     5.7e-01
iter:  58  19:41:08  -12.895513     3.0e-03
iter:  59  19:41:15  -12.895532     5.2e-03
iter:  60  19:41:23  -12.895315     3.1e-02
iter:  61  19:41:31  -12.894941     2.1e-01
iter:  62  19:41:38  -12.894768     9.0e-03
iter:  63  19:41:45  -12.894579     7.5e-03
iter:  64  19:41:52  -12.894309     3.3e-02
iter:  65  19:41:59  -12.893718     4.1e-01
iter:  66  19:42:06  -12.893880     1.1e-02
iter:  67  19:42:14  -12.893881     7.1e-04
iter:  68  19:42:21  -12.893798     1.1e-02
iter:  69  19:42:29  -12.893677     2.5e-02
iter:  70  19:42:37  -12.893408     8.8e-02
iter:  71  19:42:45  -12.893382     2.9e-03
iter:  72  19:42:52  -12.893327     2.1e-02
iter:  73  19:42:59  -12.893173     3.2e-02
iter:  74  19:43:06  -12.892887     2.5e-01
iter:  75  19:43:14  -12.892949     5.1e-03
iter:  76  19:43:21  -12.892937     7.0e-04
iter:  77  19:43:28  -12.892869     1.7e-02
iter:  78  19:43:35  -12.892794     3.4e-02
iter:  79  19:43:43  -12.892645     9.2e-02
iter:  80  19:43:50  -12.892648     1.5e-03
iter:  81  19:43:58  -12.892592     3.3e-02
iter:  82  19:44:04  -12.892508     1.6e-02
iter:  83  19:44:12  -12.892343     5.0e-02
iter:  84  19:44:20  -12.892335     3.8e-03
iter:  85  19:44:27  -12.892330     8.9e-04
iter:  86  19:44:35  -12.892296     8.0e-03
iter:  87  19:44:42  -12.891991     8.4e-01
iter:  88  19:44:49  -12.892228     4.5e-02
iter:  89  19:44:57  -12.892213     3.4e-02
iter:  90  19:45:04  -12.892168     9.2e-02
iter:  91  19:45:11  -12.892112     1.0e-02
iter:  92  19:45:19  -12.892045     5.1e-02
iter:  93  19:45:26  -12.892035     8.9e-04
iter:  94  19:45:34  -12.891980     2.5e-02
iter:  95  19:45:42  -12.891573     1.1e+00
iter:  96  19:45:49  -12.891901     7.7e-02
iter:  97  19:45:56  -12.891914     1.1e-02
iter:  98  19:46:04  -12.891898     4.2e-02
iter:  99  19:46:11  -12.891902     7.2e-03
iter: 100  19:46:19  -12.891783     3.3e-01
iter: 101  19:46:27  -12.891893     4.4e-04

Unoccupied orbitals converged after 101 iterations

Converged after 246 iterations.

Dipole moment: (-0.325622, 0.185485, 0.259976) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.398680)
   1 H  ( 0.000000,  0.000000, -0.004749)
   2 H  ( 0.000000,  0.000000, -0.003655)
   3 H  ( 0.000000,  0.000000, -0.004323)

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

Kinetic:        +10.277714
Potential:      -10.427654
External:        +0.000000
XC:             -11.790487
Entropy (-ST):   +0.000000
Local:           +0.236297
SIC:             +2.355717
--------------------------
Free energy:     -9.348413
Extrapolated:    -9.348413

Spin contamination: 0.969422 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.84423    1.00000    -36.10621    1.00000
    1    -24.09534    1.00000    -24.32775    1.00000
    2    -24.05416    1.00000    -24.12941    1.00000
    3     -2.75402    1.00000    -21.60223    1.00000
    4    -10.96324    0.00000     -2.73338    0.00000
    5     -3.17741    0.00000     -0.95095    0.00000
    6     -1.51344    0.00000     -0.60930    0.00000
    7     -0.90464    0.00000     -0.13288    0.00000
    8     -0.63849    0.00000      0.35179    0.00000
    9     -0.52450    0.00000      0.40486    0.00000
   10     -0.42398    0.00000      0.52067    0.00000
   11     -0.24677    0.00000      0.68741    0.00000
   12     -0.07814    0.00000      0.69875    0.00000
   13     -0.03379    0.00000      0.74831    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
    3    -27.63465    1.00000    2    -27.59090    1.00000
    0    -27.63125    1.00000    0    -27.52908    1.00000
    1    -27.57600    1.00000    1    -27.41580    1.00000
    4    -10.84397    0.00000    3    -23.62983    1.00000
    5     -3.02851    0.00000    4     -2.04792    0.00000
    2     -2.90584    1.00000    5     -0.31921    0.00000
    6     -1.31638    0.00000    7     -0.14984    0.00000
    7     -0.87784    0.00000    8     -0.11988    0.00000
   13     -0.60227    0.00000    6      0.00508    0.00000
    9     -0.50601    0.00000   13      0.01950    0.00000
   12     -0.44115    0.00000    9      0.32820    0.00000
    8     -0.40696    0.00000   11      0.36087    0.00000
   11     -0.31272    0.00000   10      0.42817    0.00000
   10     -0.16861    0.00000   12      0.48032    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.917592 -11.146217  -0.228625    1.000  1.000
band:   1   11.067526 -11.299559  -0.232033    1.000  1.000
band:   2    2.076174  -2.471868  -0.395694    1.000  1.000
band:   3   10.918519 -11.142682  -0.224163    1.000  1.000
---------------------------------------------------------
Total       34.979811 -36.060325  -1.080515


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.798211 -11.075595  -0.277384    1.000  1.000
band:   1   10.830453 -11.105809  -0.275357    1.000  1.000
band:   2   10.811133 -11.084318  -0.273185    1.000  1.000
band:   3   11.162358 -11.611636  -0.449277    1.000  1.000
---------------------------------------------------------
Total       43.602155 -44.877357  -1.275203


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.358     0.358   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.873     0.017   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:                                0.177     0.177   0.0% |
 Hartree integrate/restrict:                 0.137     0.137   0.0% |
 Poisson:                                    0.650     0.068   0.0% |
  Communicate from 1D:                       0.120     0.120   0.0% |
  Communicate from 2D:                       0.091     0.091   0.0% |
  Communicate to 1D:                         0.094     0.094   0.0% |
  Communicate to 2D:                         0.124     0.124   0.0% |
  FFT 1D:                                    0.063     0.063   0.0% |
  FFT 2D:                                    0.090     0.090   0.0% |
 XC 3D grid:                                 2.884     2.884   0.0% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               44171.740    15.887   0.0% |
 Apply hamiltonian:                          1.079     1.079   0.0% |
 Direct Minimisation step:               44112.758   325.877   0.7% |
  Get Search Direction:                   2713.923  2713.923   6.1% |-|
  Gradient unoccupied orbitals:             99.787    21.683   0.0% |
   Apply hamiltonian:                       66.150    66.150   0.1% |
   Orthonormalize:                          11.954     0.052   0.0% |
    calc_s_matrix:                           1.637     1.637   0.0% |
    inverse-cholesky:                        6.535     6.535   0.0% |
    projections:                             0.013     0.013   0.0% |
    rotate_psi_s:                            3.717     3.717   0.0% |
  Inner loop:                            40942.183   314.347   0.7% |
   Density:                                  0.744     0.000   0.0% |
    Atomic density matrices:                 0.093     0.093   0.0% |
    Mix:                                     0.558     0.558   0.0% |
    Multipole moments:                       0.044     0.044   0.0% |
    Pseudo density:                          0.050     0.050   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 30504.664    49.954   0.1% |
    KS e/g grid calculations:             2685.051    23.564   0.1% |
     Apply hamiltonian:                   2661.487  2661.487   6.0% |-|
    SIC e/g grid calculations:           27566.765    51.919   0.1% |
     Get Pseudo Potential:               24675.358 24675.358  55.7% |---------------------|
     PAW:                                 2839.488  2839.488   6.4% |--|
    Unitary gradients:                     202.894   202.894   0.5% |
   Hamiltonian:                              8.803     0.003   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:                             0.247     0.247   0.0% |
    Hartree integrate/restrict:              0.399     0.399   0.0% |
    New Kinetic Energy:                      0.821     0.821   0.0% |
    Poisson:                                 1.232     0.057   0.0% |
     Communicate from 1D:                    0.212     0.212   0.0% |
     Communicate from 2D:                    0.201     0.201   0.0% |
     Communicate to 1D:                      0.232     0.232   0.0% |
     Communicate to 2D:                      0.187     0.187   0.0% |
     FFT 1D:                                 0.109     0.109   0.0% |
     FFT 2D:                                 0.233     0.233   0.0% |
    XC 3D grid:                              6.085     6.085   0.0% |
    vbar:                                    0.014     0.014   0.0% |
   Unitary matrix:                           1.833     1.833   0.0% |
   Update Kohn-Sham energy:              10111.791     0.158   0.0% |
    Density:                               807.466     0.126   0.0% |
     Atomic density matrices:              113.722   113.722   0.3% |
     Mix:                                  610.946   610.946   1.4% ||
     Multipole moments:                     30.270    30.270   0.1% |
     Pseudo density:                        52.403    52.314   0.1% |
      Symmetrize density:                    0.089     0.089   0.0% |
    Hamiltonian:                          9304.167     7.017   0.0% |
     Atomic:                                 0.943     0.932   0.0% |
      XC Correction:                         0.011     0.011   0.0% |
     Calculate atomic Hamiltonians:          0.936     0.936   0.0% |
     Communicate:                          332.158   332.158   0.8% |
     Hartree integrate/restrict:           316.894   316.894   0.7% |
     New Kinetic Energy:                   868.604   868.604   2.0% ||
     Poisson:                             1355.737    90.941   0.2% |
      Communicate from 1D:                 237.844   237.844   0.5% |
      Communicate from 2D:                 240.939   240.939   0.5% |
      Communicate to 1D:                   174.703   174.703   0.4% |
      Communicate to 2D:                   247.976   247.976   0.6% |
      FFT 1D:                              111.380   111.380   0.3% |
      FFT 2D:                              251.953   251.953   0.6% |
     XC 3D grid:                          6397.722  6397.722  14.5% |-----|
     vbar:                                  24.156    24.156   0.1% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           30.988     0.096   0.0% |
   calc_s_matrix:                            4.481     4.481   0.0% |
   inverse-cholesky:                        17.382    17.382   0.0% |
   projections:                              0.036     0.036   0.0% |
   rotate_psi_s:                             8.993     8.993   0.0% |
 Initial Localization:                      11.544    11.544   0.0% |
 Inner loop:                                22.031     0.382   0.0% |
  Energy and gradients:                     17.987     0.031   0.0% |
   KS e/g grid calculations:                 0.972     0.018   0.0% |
    Apply hamiltonian:                       0.953     0.953   0.0% |
   SIC e/g grid calculations:               16.891     0.024   0.0% |
    Get Pseudo Potential:                   14.855    14.855   0.0% |
    PAW:                                     2.012     2.012   0.0% |
   Unitary gradients:                        0.094     0.094   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   3.661     0.000   0.0% |
   Density:                                  0.381     0.000   0.0% |
    Atomic density matrices:                 0.120     0.120   0.0% |
    Mix:                                     0.223     0.223   0.0% |
    Multipole moments:                       0.016     0.016   0.0% |
    Pseudo density:                          0.022     0.022   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.280     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:                             0.156     0.156   0.0% |
    Hartree integrate/restrict:              0.120     0.120   0.0% |
    New Kinetic Energy:                      0.252     0.252   0.0% |
    Poisson:                                 0.491     0.041   0.0% |
     Communicate from 1D:                    0.081     0.081   0.0% |
     Communicate from 2D:                    0.115     0.115   0.0% |
     Communicate to 1D:                      0.061     0.061   0.0% |
     Communicate to 2D:                      0.065     0.065   0.0% |
     FFT 1D:                                 0.023     0.023   0.0% |
     FFT 2D:                                 0.106     0.106   0.0% |
    XC 3D grid:                              2.250     2.250   0.0% |
    vbar:                                    0.009     0.009   0.0% |
 Orthonormalize:                             0.159     0.000   0.0% |
  Orthonormalize:                            0.159     0.000   0.0% |
   calc_s_matrix:                            0.029     0.029   0.0% |
   inverse-cholesky:                         0.091     0.091   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.039     0.039   0.0% |
 SIC e/g grid calculations:                  8.282     0.018   0.0% |
  Get Pseudo Potential:                      7.393     7.393   0.0% |
  PAW:                                       0.871     0.871   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      86.514    86.514   0.2% |
-------------------------------------------------------------------
Total:                                             44262.487 100.0%

Memory usage: 1.19 GiB
Date: Wed Aug 23 19:47:02 2023
