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

User:   aes38@compute-42
Date:   Wed Aug 23 07:29:19 2023
Arch:   x86_64
Pid:    456778
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicreal/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 335.52 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: 335.52 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 08:03:15    -9.240703  +0.04  -3.89    -0.0000
iter:   2 08:19:32    -9.320029  -0.85  -5.45c   -0.0000
iter:   3 08:33:50    -9.325513  -0.46  -3.45    -0.0000
iter:   4 08:44:33    -9.330426  -0.18  -4.93c   -0.0000
iter:   5 09:16:35    -9.335645  +1.56  -1.66    -0.0000
iter:   6 09:55:59   -10.215065  +2.10  -1.98    -0.0000
iter:   7 10:16:13    -9.338307  -0.51  -3.32    -0.0000
iter:   8 10:23:55    -9.339334  -0.31  -2.42    -0.0000
iter:   9 10:31:41    -9.339877c -0.20  -4.15c   -0.0000
iter:  10 10:40:20    -9.319854  +0.79  -4.24c   -0.0000
iter:  11 10:47:01    -9.343224  -0.76  -3.98    +0.0000
iter:  12 10:53:44    -9.343917  -0.63  -3.51    +0.0000
iter:  13 11:00:38    -9.344059c -0.42  -3.99    +0.0000
iter:  14 11:08:18    -9.328241  +0.76  -4.49c   +0.0000
iter:  15 11:15:34    -9.346212  -0.71  -3.56    +0.0000
iter:  16 11:21:26    -9.347190  -1.06  -4.29c   +0.0000
iter:  17 11:28:34    -9.347395c -0.93  -4.29c   +0.0000
iter:  18 11:35:16    -9.343752c +0.03  -3.68    +0.0000
iter:  19 11:41:17    -9.347976  -1.20  -3.63    +0.0000
iter:  20 11:47:59    -9.348193  -1.64  -4.88c   +0.0000
iter:  21 11:54:24    -9.348107c -1.25  -4.62c   +0.0000
iter:  22 12:01:34    -9.348099c -1.05  -4.06c   +0.0000
iter:  23 12:07:34    -9.345483c -0.03  -4.62c   +0.0000
iter:  24 12:13:39    -9.348419c -2.41  -4.52c   +0.0000
iter:  25 12:14:10    -9.348436c -3.36  -4.42c   +0.0000
iter:  26 12:19:29    -9.348427c -2.11  -4.21c   +0.0000
iter:  27 12:24:49    -9.348385c -1.76  -4.42c   +0.0000
iter:  28 12:29:53    -9.348448c -2.69  -4.21c   +0.0000
iter:  29 12:30:24    -9.348456c -3.76  -4.48c   +0.0000
iter:  30 12:30:56    -9.348455c -3.29  -4.53c   +0.0000
iter:  31 12:31:27    -9.348453c -2.87  -4.30c   +0.0000
iter:  32 12:31:58    -9.348445c -2.42  -4.32c   +0.0000
iter:  33 12:32:29    -9.348458c -4.29  -4.69c   +0.0000
iter:  34 12:33:01    -9.348458c -5.29  -5.23c   +0.0000
iter:  35 12:33:32    -9.348458c -4.06  -4.67c   +0.0000
iter:  36 12:34:04    -9.348457c -3.88  -4.85c   +0.0000
iter:  37 12:35:15    -9.348457c -3.77  -5.69c   +0.0000
iter:  38 12:35:46    -9.348458c -5.32  -5.31c   +0.0000
iter:  39 12:36:18    -9.348458c -4.76  -5.25c   +0.0000
iter:  40 12:38:08    -9.348458c -4.64  -5.88c   +0.0000
iter:  41 12:43:24    -9.348458c -4.00  -3.80    +0.0000
iter:  42 12:43:55    -9.348458c -3.89  -4.88c   +0.0000
iter:  43 12:44:26    -9.348458c -5.65  -5.00c   +0.0000
iter:  44 12:44:57    -9.348458c -5.76  -5.56c   +0.0000
iter:  45 12:45:29    -9.348458c -4.60  -5.25c   +0.0000
iter:  46 12:46:00    -9.348458c -5.71  -5.72c   +0.0000
iter:  47 12:46:31    -9.348458c -5.24  -5.76c   +0.0000
iter:  48 12:47:41    -9.348458c -4.86  -5.79c   +0.0000
iter:  49 12:48:12    -9.348458c -4.61  -5.14c   +0.0000
iter:  50 12:48:44    -9.348458c -6.02  -5.85c   +0.0000
iter:  51 12:49:15    -9.348458c -5.79  -5.97c   +0.0000
iter:  52 12:51:07    -9.348458c -5.09  -3.60    +0.0000
iter:  53 12:52:58    -9.348458c -5.20  -5.47c   +0.0000
iter:  54 12:57:50    -9.348458c -5.31  -4.03c   +0.0000
iter:  55 13:02:31    -9.348458c -4.51  -4.73c   +0.0000
iter:  56 13:04:47    -9.348458c -4.02  -5.56c   +0.0000
iter:  57 13:05:18    -9.348458c -5.67  -5.65c   +0.0000
iter:  58 13:05:49    -9.348458c -5.52  -5.65c   +0.0000
iter:  59 13:06:20    -9.348458c -4.84  -5.31c   +0.0000
iter:  60 13:06:51    -9.348458c -4.95  -5.22c   +0.0000
iter:  61 13:10:23    -9.348458c -4.02  -4.68c   +0.0000
iter:  62 13:15:28    -9.348458c -4.34  -4.45c   +0.0000
iter:  63 13:16:00    -9.348458c -4.27  -5.11c   +0.0000
iter:  64 13:16:32    -9.348458c -5.33  -5.26c   +0.0000
iter:  65 13:17:03    -9.348458c -6.55  -5.37c   +0.0000
iter:  66 13:17:35    -9.348458c -5.59  -5.32c   +0.0000
iter:  67 13:19:38    -9.348458c -4.49  -4.67c   +0.0000
iter:  68 13:20:10    -9.348458c -5.47  -5.48c   +0.0000
iter:  69 13:20:42    -9.348458c -5.88  -5.30c   +0.0000
iter:  70 13:23:28    -9.348458c -5.09  -5.49c   +0.0000
iter:  71 13:28:56    -9.348452c -2.83  -4.52c   +0.0000
iter:  72 13:34:46    -9.348457c -3.58  -3.99    +0.0000
iter:  73 13:37:29    -9.348458c -4.04  -4.77c   +0.0000
iter:  74 13:42:45    -9.348458c -4.23  -4.91c   +0.0000
iter:  75 13:45:29    -9.348458c -4.82  -5.23c   +0.0000
iter:  76 13:50:47    -9.348458c -4.43  -4.70c   +0.0000
iter:  77 13:53:32    -9.348458c -4.85  -5.30c   +0.0000
iter:  78 13:59:00    -9.348458c -4.79  -4.79c   +0.0000
iter:  79 14:01:43    -9.348458c -4.90  -5.16c   +0.0000
iter:  80 14:07:03    -9.348458c -4.44  -4.65c   +0.0000
iter:  81 14:10:49    -9.348458c -4.21  -4.56c   +0.0000
iter:  82 14:16:14    -9.348458c -3.85  -4.90c   +0.0000
iter:  83 14:19:00    -9.348458c -4.79  -4.91c   +0.0000
iter:  84 14:24:39    -9.348457c -4.53  -3.40    +0.0000
iter:  85 14:30:08    -9.348458c -4.03  -4.55c   +0.0000
iter:  86 14:32:49    -9.348453c -2.74  -5.19c   +0.0000
iter:  87 14:33:21    -9.348458c -4.90  -5.07c   +0.0000
iter:  88 14:34:58    -9.348458c -5.88  -4.00    +0.0000
iter:  89 14:40:14    -9.348458c -4.58  -3.37    +0.0000
iter:  90 14:43:20    -9.348458c -4.99  -5.13c   +0.0000
iter:  91 14:48:49    -9.348458c -4.05  -4.13c   +0.0000
iter:  92 14:54:30    -9.348458c -4.03  -4.08c   +0.0000
iter:  93 15:00:01    -9.348453c -2.97  -4.87c   +0.0000
iter:  94 15:01:51    -9.348458c -7.05  -5.91c   +0.0000
iter:  95 15:06:59    -9.348458c -3.87  -3.86    +0.0000
iter:  96 15:09:44    -9.348458c -4.98  -5.42c   +0.0000
iter:  97 15:15:24    -9.348455c -3.38  -4.86c   +0.0000
iter:  98 15:21:04    -9.348458c -4.87  -4.66c   +0.0000
iter:  99 15:22:40    -9.348458c -3.71  -4.65c   +0.0000
iter: 100 15:23:11    -9.348458c -5.57  -5.58c   +0.0000
iter: 101 15:23:42    -9.348458c -6.67  -5.42c   +0.0000
iter: 102 15:24:13    -9.348458c -5.44  -5.50c   +0.0000
iter: 103 15:29:30    -9.348458c -3.81  -4.65c   +0.0000
iter: 104 15:34:34    -9.348458c -5.03  -3.09    +0.0000
iter: 105 15:39:47    -9.348458c -4.21  -3.37    +0.0000
iter: 106 15:42:03    -9.348458c -4.77  -5.61c   +0.0000
iter: 107 15:48:04    -9.348453c -3.41  -3.38    +0.0000
iter: 108 15:53:53    -9.348458c -4.05  -3.91    +0.0000
iter: 109 15:59:01    -9.348449c -2.65  -4.50c   +0.0000
iter: 110 15:59:32    -9.348458c -6.49  -4.99c   +0.0000
iter: 111 16:00:04    -9.348458c -6.32  -5.31c   +0.0000
iter: 112 16:05:25    -9.348458c -6.13  -4.90c   +0.0000
iter: 113 16:10:15    -9.348458c -6.68  -4.53c   +0.0000
iter: 114 16:10:45    -9.348458c -5.26  -5.04c   +0.0000
iter: 115 16:16:01    -9.348458c -4.98  -3.29    +0.0000
iter: 116 16:18:16    -9.348458c -4.92  -5.67c   +0.0000
iter: 117 16:23:33    -9.348458c -5.94  -4.43c   +0.0000
iter: 118 16:25:51    -9.348458c -5.76  -5.78c   +0.0000
iter: 119 16:31:25    -9.348458c -4.85  -5.15c   +0.0000
iter: 120 16:35:13    -9.348458c -4.30  -4.47c   +0.0000
iter: 121 16:40:55    -9.348458c -5.16  -4.59c   +0.0000
iter: 122 16:43:12    -9.348458c -4.84  -5.60c   +0.0000
iter: 123 16:49:02    -9.348458c -3.78  -4.06c   +0.0000
iter: 124 16:54:19    -9.348458c -4.18  -4.76c   +0.0000
iter: 125 16:54:50    -9.348458c -4.05  -5.21c   +0.0000
iter: 126 16:55:22    -9.348458c -5.35  -5.47c   +0.0000
iter: 127 16:55:53    -9.348458c -6.34  -5.75c   +0.0000
iter: 128 16:58:59    -9.348458c -4.64  -5.76c   +0.0000
iter: 129 16:59:31    -9.348458c -5.49  -5.50c   +0.0000
iter: 130 17:00:03    -9.348458c -5.18  -5.28c   +0.0000
iter: 131 17:02:17    -9.348458c -4.73  -5.66c   +0.0000
iter: 132 17:02:49    -9.348458c -5.50  -5.54c   +0.0000
iter: 133 17:03:20    -9.348458c -5.33  -5.20c   +0.0000
iter: 134 17:05:35    -9.348458c -5.27  -5.63c   +0.0000
iter: 135 17:06:05    -9.348458c -5.62  -5.25c   +0.0000
iter: 136 17:08:19    -9.348458c -4.57  -5.55c   +0.0000
iter: 137 17:08:49    -9.348458c -4.95  -5.08c   +0.0000
iter: 138 17:11:52    -9.348458c -5.17  -5.57c   +0.0000
iter: 139 17:14:57    -9.348458c -6.33  -5.94c   +0.0000
iter: 140 17:15:29    -9.348458c -5.74  -5.53c   +0.0000
iter: 141 17:15:59    -9.348458c -6.64  -5.61c   +0.0000
iter: 142 17:18:03    -9.348458c -5.85  -5.21c   +0.0000
iter: 143 17:18:35    -9.348458c -6.49  -5.64c   +0.0000
iter: 144 17:19:07    -9.348458c -5.64  -5.35c   +0.0000
iter: 145 17:22:06    -9.348458c -6.22  -4.99c   +0.0000
iter: 146 17:22:38    -9.348458c -6.46  -5.30c   +0.0000
iter: 147 17:26:50    -9.348458c -4.37  -4.86c   +0.0000
iter: 148 17:29:59    -9.348458c -3.97  -5.97c   +0.0000
iter: 149 17:30:30    -9.348458c -4.71  -5.46c   +0.0000
iter: 150 17:31:02    -9.348458c -7.01  -5.89c   +0.0000
iter: 151 17:31:34    -9.348458c -6.99  -6.35c   +0.0000
iter: 152 17:32:05    -9.348458c -5.73  -5.44c   +0.0000
iter: 153 17:35:13    -9.348458c -4.97  -5.63c   +0.0000
iter: 154 17:39:00    -9.348458c -4.75  -5.62c   +0.0000
iter: 155 17:39:31    -9.348458c -5.13  -5.52c   +0.0000
iter: 156 17:40:02    -9.348458c -6.34  -6.27c   +0.0000
iter: 157 17:40:34    -9.348458c -5.93  -5.85c   +0.0000
iter: 158 17:41:06    -9.348458c -4.99  -5.43c   +0.0000
iter: 159 17:43:21    -9.348458c -4.07  -5.68c   +0.0000
iter: 160 17:47:22    -9.348458c -5.93  -5.16c   +0.0000
iter: 161 17:47:55    -9.348458c -5.36  -5.27c   +0.0000
iter: 162 17:48:26    -9.348458c -4.38  -5.30c   +0.0000
iter: 163 17:53:21    -9.348458c -5.09  -4.16c   +0.0000
iter: 164 17:53:52    -9.348458c -4.50  -5.32c   +0.0000
iter: 165 17:54:22    -9.348458c -5.53  -5.89c   +0.0000
iter: 166 17:54:53    -9.348458c -7.25  -5.89c   +0.0000
iter: 167 17:55:24    -9.348458c -5.64  -5.40c   +0.0000
iter: 168 17:56:35    -9.348458c -5.06  -5.74c   +0.0000
iter: 169 17:57:07    -9.348458c -5.91  -5.61c   +0.0000
iter: 170 17:57:38    -9.348458c -5.48  -5.22c   +0.0000
iter: 171 17:58:09    -9.348458c -4.57  -5.66c   +0.0000
iter: 172 17:58:40    -9.348458c -5.26  -6.47c   +0.0000
iter: 173 17:59:11    -9.348458c -5.98  -5.62c   +0.0000
iter: 174 18:00:34    -9.348458c -4.43  -5.86c   +0.0000
iter: 175 18:01:05    -9.348458c -4.76  -5.87c   +0.0000
iter: 176 18:01:35    -9.348458c -6.11  -5.14c   +0.0000
iter: 177 18:02:46    -9.348458c -4.93  -5.16c   +0.0000
iter: 178 18:05:53    -9.348458c -3.63  -5.53c   +0.0000
iter: 179 18:11:15    -9.348458c -3.62  -4.64c   +0.0000
iter: 180 18:16:21    -9.348458c -5.32  -4.15c   +0.0000
iter: 181 18:18:23    -9.348458c -4.57  -4.59c   +0.0000
iter: 182 18:24:09    -9.348454c -2.98  -4.17c   +0.0000
iter: 183 18:29:43    -9.348458c -5.08  -4.14c   +0.0000
iter: 184 18:30:15    -9.348458c -4.90  -4.88c   +0.0000
iter: 185 18:35:27    -9.348458c -5.55  -4.21c   +0.0000
iter: 186 18:38:04    -9.348458c -4.02  -5.19c   +0.0000
iter: 187 18:38:35    -9.348458c -4.74  -5.11c   +0.0000
iter: 188 18:43:57    -9.348458c -4.99  -5.08c   +0.0000
iter: 189 18:49:01    -9.348457c -3.94  -4.09c   +0.0000
iter: 190 18:51:04    -9.348458c -4.53  -4.47c   +0.0000
iter: 191 18:56:21    -9.348458c -5.02  -4.72c   +0.0000
iter: 192 18:56:53    -9.348458c -4.86  -5.19c   +0.0000
iter: 193 18:57:24    -9.348458c -5.80  -5.10c   +0.0000
iter: 194 19:02:49    -9.348458c -4.57  -4.86c   +0.0000
iter: 195 19:04:55    -9.348458c -5.57  -4.85c   +0.0000
iter: 196 19:10:22    -9.348458c -4.55  -4.60c   +0.0000
iter: 197 19:12:26    -9.348458c -4.97  -4.95c   +0.0000
iter: 198 19:18:08    -9.348458c -5.03  -3.98    +0.0000
iter: 199 19:20:13    -9.348458c -5.27  -5.14c   +0.0000
iter: 200 19:25:39    -9.348458c -4.38  -4.62c   +0.0000
iter: 201 19:26:10    -9.348458c -4.78  -4.91c   +0.0000
iter: 202 19:28:14    -9.348458c -6.19  -5.23c   +0.0000
iter: 203 19:33:35    -9.348458c -4.57  -4.83c   +0.0000
iter: 204 19:35:38    -9.348458c -6.72  -5.25c   +0.0000
iter: 205 19:41:07    -9.348458c -5.23  -4.73c   +0.0000
iter: 206 19:43:09    -9.348458c -5.82  -5.44c   +0.0000
iter: 207 19:47:35    -9.348458c -4.30  -4.56c   +0.0000
iter: 208 19:48:16    -9.348458c -4.46  -5.37c   +0.0000
iter: 209 19:50:07    -9.348458c -5.52  -4.68c   +0.0000
iter: 210 19:50:48    -9.348458c -6.68  -5.51c   +0.0000
iter: 211 19:52:39    -9.348458c -4.55  -4.48c   +0.0000
iter: 212 19:53:20    -9.348458c -4.73  -5.71c   +0.0000
iter: 213 19:55:11    -9.348458c -5.15  -4.23c   +0.0000
iter: 214 19:55:51    -9.348458c -7.02  -5.63c   +0.0000
iter: 215 19:56:00    -9.348458c -5.14  -4.91c   +0.0000
iter: 216 19:56:09    -9.348458c -6.02  -5.16c   +0.0000
iter: 217 19:58:00    -9.348458c -3.74  -4.65c   +0.0000
iter: 218 19:59:49    -9.348458c -6.60  -4.45c   +0.0000
iter: 219 19:59:58    -9.348458c -4.55  -4.93c   +0.0000
iter: 220 20:00:38    -9.348458c -5.75  -5.72c   +0.0000
iter: 221 20:02:30    -9.348458c -4.89  -5.06c   +0.0000
iter: 222 20:03:10    -9.348458c -4.91  -5.56c   +0.0000
iter: 223 20:05:13    -9.348448c -3.05  -3.65    +0.0000
iter: 224 20:07:21    -9.348458c -4.75  -4.02c   +0.0000
iter: 225 20:07:30    -9.348457c -3.39  -4.90c   +0.0000
iter: 226 20:07:38    -9.348458c -4.83  -5.39c   +0.0000
iter: 227 20:08:01    -9.348458c -5.95  -5.27c   +0.0000
iter: 228 20:10:00    -9.348453c -2.91  -5.02c   +0.0000
iter: 229 20:11:54    -9.348458c -4.53  -4.34c   +0.0000
iter: 230 20:12:03    -9.348458c -4.69  -5.42c   +0.0000
iter: 231 20:12:11    -9.348458c -5.19  -5.42c   +0.0000
iter: 232 20:14:02    -9.348456c -3.25  -4.18c   +0.0000
iter: 233 20:15:54    -9.348458c -5.33  -4.19c   +0.0000
iter: 234 20:16:03    -9.348458c -5.15  -5.25c   +0.0000
iter: 235 20:16:25    -9.348458c -5.41  -5.50c   +0.0000
iter: 236 20:18:14    -9.348458c -4.96  -4.31c   +0.0000
iter: 237 20:20:03    -9.348458c -5.83  -4.26c   +0.0000
iter: 238 20:20:11    -9.348458c -4.36  -5.15c   +0.0000
iter: 239 20:20:20    -9.348458c -6.27  -5.89c   +0.0000
iter: 240 20:20:29    -9.348458c -6.17  -5.29c   +0.0000
iter: 241 20:20:38    -9.348458c -5.83  -4.75c   +0.0000
iter: 242 20:21:18    -9.348458c -4.87  -5.01c   +0.0000
iter: 243 20:21:54    -9.348458c -4.47  -5.83c   +0.0000
iter: 244 20:22:02    -9.348458c -4.19  -5.70c   +0.0000
iter: 245 20:22:11    -9.348458c -7.03  -5.50c   +0.0000
iter: 246 20:22:20    -9.348458c -6.32  -5.48c   +0.0000
iter: 247 20:23:01    -9.348458c -5.85  -5.17c   +0.0000
iter: 248 20:24:50    -9.348458c -5.39  -3.96    +0.0000
iter: 249 20:26:34    -9.348458c -3.75  -4.22c   +0.0000
iter: 250 20:26:43    -9.348458c -3.93  -5.38c   +0.0000
iter: 251 20:26:51    -9.348458c -6.20  -5.13c   +0.0000
iter: 252 20:27:32    -9.348458c -4.80  -4.69c   +0.0000
iter: 253 20:27:40    -9.348458c -4.73  -5.18c   +0.0000
iter: 254 20:29:32    -9.348458c -5.20  -4.10c   +0.0000
iter: 255 20:31:25    -9.348458c -4.15  -3.77    +0.0000
iter: 256 20:32:42    -9.348458c -4.08  -2.21    +0.0000
iter: 257 20:34:35    -9.348458c -5.06  -3.74    +0.0000
iter: 258 20:36:26    -9.348458c -4.13  -3.74    +0.0000
iter: 259 20:38:15    -9.348458c -3.70  -4.24c   +0.0000
iter: 260 20:38:24    -9.348458c -5.83  -5.31c   +0.0000
iter: 261 20:38:32    -9.348458c -7.45c -5.86c   +0.0000

Occupied states converged after 2991 KS and 3347 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  20:38:33  -11.066527     5.4e-01
iter:   2  20:38:34  -11.005567     2.7e+02
iter:   3  20:38:35  -11.043246     1.8e+00
iter:   4  20:38:36  -11.062524     3.1e+00
iter:   5  20:38:37  -11.055114     5.6e+01
iter:   6  20:38:38  -11.057243     5.7e+00
iter:   7  20:38:39  -11.059830     2.2e-01
iter:   8  20:38:40  -11.056664     1.8e+00
iter:   9  20:38:41  -11.036346     4.9e+01
iter:  10  20:38:42  -11.045962     9.7e+00
iter:  11  20:38:43  -11.044513     3.5e+00
iter:  12  20:38:44  -11.042236     1.1e+00
iter:  13  20:38:45  -11.036834     1.1e+00
iter:  14  20:38:47  -11.026693     1.4e+01
iter:  15  20:38:48  -11.022393     3.6e+00
iter:  16  20:38:49  -11.022836     7.5e-01
iter:  17  20:38:50  -11.018033     1.8e+01
iter:  18  20:38:51  -11.022575     5.8e+00
iter:  19  20:38:52  -11.024324     2.5e-01
iter:  20  20:38:53  -11.024591     1.4e-01
iter:  21  20:38:54  -11.024729     1.4e+00
iter:  22  20:38:55  -11.021249     1.2e+01
iter:  23  20:38:56  -11.024279     1.3e+00
iter:  24  20:38:57  -11.024239     5.9e-01
iter:  25  20:38:58  -11.022688     2.5e+00
iter:  26  20:38:59  -11.017596     8.2e+00
iter:  27  20:39:00  -11.014231     2.5e+00
iter:  28  20:39:01  -11.013183     5.7e-01
iter:  29  20:39:02  -11.009497     1.5e+00
iter:  30  20:39:03  -10.986614     5.0e+01
iter:  31  20:39:04  -10.999780     1.3e+00
iter:  32  20:39:05  -11.000579     3.6e-01
iter:  33  20:39:06  -11.000072     9.4e-01
iter:  34  20:39:07  -10.993634     9.2e+00
iter:  35  20:39:08  -10.994843     7.1e-01
iter:  36  20:39:09  -10.994525     8.8e-02
iter:  37  20:39:10  -10.992897     5.5e-01
iter:  38  20:39:11  -10.989663     1.1e+00
iter:  39  20:39:12  -10.980441     1.1e+01
iter:  40  20:39:13  -10.983469     3.9e-01
iter:  41  20:39:14  -10.983032     6.7e-02
iter:  42  20:39:15  -10.979319     1.0e+00
iter:  43  20:39:16  -10.974537     1.5e+00
iter:  44  20:39:17  -10.961285     1.9e+01
iter:  45  20:39:18  -10.968800     1.5e-01
iter:  46  20:39:19  -10.968955     1.9e-02
iter:  47  20:39:20  -10.967631     1.0e-01
iter:  48  20:39:21  -10.965923     2.5e-01
iter:  49  20:39:22  -10.958941     6.6e+00
iter:  50  20:39:23  -10.961516     4.7e-02
iter:  51  20:39:24  -10.961559     4.0e-03
iter:  52  20:39:25  -10.959860     7.6e-02
iter:  53  20:39:26  -10.957252     1.0e+00
iter:  54  20:39:27  -10.955579     3.7e-02
iter:  55  20:39:28  -10.955025     2.3e-02
iter:  56  20:39:30  -10.953892     4.1e-02
iter:  57  20:39:31  -10.952790     1.6e-01
iter:  58  20:39:32  -10.952433     4.7e-02
iter:  59  20:39:33  -10.951850     3.3e-02
iter:  60  20:39:34  -10.951532     6.5e-02
iter:  61  20:39:35  -10.951385     3.7e-02
iter:  62  20:39:36  -10.950902     1.3e-01
iter:  63  20:39:37  -10.950756     1.2e-02
iter:  64  20:39:38  -10.950715     1.2e-02
iter:  65  20:39:39  -10.950457     1.3e-01
iter:  66  20:39:40  -10.950366     5.5e-02
iter:  67  20:39:41  -10.950381     1.0e-02
iter:  68  20:39:42  -10.950288     7.3e-03
iter:  69  20:39:43  -10.950151     3.7e-02
iter:  70  20:39:44  -10.949916     1.9e-02
iter:  71  20:39:45  -10.949625     2.7e-02
iter:  72  20:39:46  -10.948932     3.1e-01
iter:  73  20:39:47  -10.949040     1.2e-02
iter:  74  20:39:48  -10.949062     2.9e-03
iter:  75  20:39:49  -10.948966     5.9e-03
iter:  76  20:39:50  -10.948624     1.8e-01
iter:  77  20:39:51  -10.948590     2.5e-02
iter:  78  20:39:52  -10.948452     3.5e-03
iter:  79  20:39:53  -10.948281     1.5e-02
iter:  80  20:39:54  -10.947936     2.9e-02
iter:  81  20:39:55  -10.947196     3.7e-01
iter:  82  20:39:56  -10.947428     5.2e-03
iter:  83  20:39:57  -10.947434     4.0e-04

Unoccupied orbitals converged after 83 iterations

Converged after 261 iterations.

Dipole moment: (0.000027, -0.376916, 0.260004) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.398604)
   1 H  ( 0.000000,  0.000000, -0.004097)
   2 H  ( 0.000000,  0.000000, -0.004323)
   3 H  ( 0.000000,  0.000000, -0.004323)

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

Kinetic:        +10.285253
Potential:      -10.434025
External:        +0.000000
XC:             -11.791803
Entropy (-ST):   +0.000000
Local:           +0.236292
SIC:             +2.355824
--------------------------
Free energy:     -9.348458
Extrapolated:    -9.348458

Spin contamination: 0.969338 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.84099    1.00000    -36.10391    1.00000
    1    -24.09115    1.00000    -24.33582    1.00000
    2    -24.05627    1.00000    -24.11699    1.00000
    3     -2.75346    1.00000    -21.59929    1.00000
    4    -10.96126    0.00000     -2.73169    0.00000
    5     -3.17645    0.00000     -0.94829    0.00000
    6     -1.51290    0.00000     -0.60902    0.00000
    7     -0.90381    0.00000     -0.13225    0.00000
    8     -0.63483    0.00000      0.35813    0.00000
    9     -0.52621    0.00000      0.40969    0.00000
   10     -0.42570    0.00000      0.52387    0.00000
   11     -0.24525    0.00000      0.69705    0.00000
   12     -0.08462    0.00000      0.70074    0.00000
   13     -0.03297    0.00000      0.75695    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    1    -27.62326    1.00000    3    -27.58808    1.00000
    0    -27.62324    1.00000    2    -27.58807    1.00000
    2    -27.59016    1.00000    0    -27.35377    1.00000
    5     -8.98595    0.00000    1    -23.62609    1.00000
    4     -3.65156    0.00000    4     -1.96148    0.00000
    3     -2.90521    1.00000    5     -0.49844    0.00000
    7     -1.29597    0.00000    6     -0.22475    0.00000
    6     -1.17864    0.00000    7     -0.13625    0.00000
   11     -0.72124    0.00000    8     -0.05275    0.00000
   10     -0.68338    0.00000   11      0.24783    0.00000
    9     -0.62527    0.00000   13      0.31179    0.00000
   13     -0.50124    0.00000   12      0.36085    0.00000
    8     -0.43809    0.00000    9      0.47593    0.00000
   12     -0.42265    0.00000   10      0.50247    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.917080 -11.146136  -0.229056    1.000  1.000
band:   1   10.917076 -11.146130  -0.229054    1.000  1.000
band:   2   11.070016 -11.296238  -0.226222    1.000  1.000
band:   3    2.076330  -2.472568  -0.396238    1.000  1.000
---------------------------------------------------------
Total       34.980502 -36.061073  -1.080571


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.817409 -11.096899  -0.279490    1.000  1.000
band:   1   11.161847 -11.611201  -0.449354    1.000  1.000
band:   2   10.811187 -11.084393  -0.273206    1.000  1.000
band:   3   10.811188 -11.084392  -0.273204    1.000  1.000
---------------------------------------------------------
Total       43.601631 -44.876885  -1.275254


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.340     0.340   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.840     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:                                0.150     0.150   0.0% |
 Hartree integrate/restrict:                 0.229     0.229   0.0% |
 Poisson:                                    0.582     0.032   0.0% |
  Communicate from 1D:                       0.090     0.090   0.0% |
  Communicate from 2D:                       0.095     0.095   0.0% |
  Communicate to 1D:                         0.090     0.090   0.0% |
  Communicate to 2D:                         0.108     0.108   0.0% |
  FFT 1D:                                    0.070     0.070   0.0% |
  FFT 2D:                                    0.097     0.097   0.0% |
 XC 3D grid:                                 2.865     2.865   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               47359.970    14.733   0.0% |
 Apply hamiltonian:                          0.164     0.164   0.0% |
 Direct Minimisation step:               47323.444   239.122   0.5% |
  Get Search Direction:                   1832.328  1832.328   3.9% |-|
  Gradient unoccupied orbitals:             23.260     8.455   0.0% |
   Apply hamiltonian:                       10.411    10.411   0.0% |
   Orthonormalize:                           4.394     0.029   0.0% |
    calc_s_matrix:                           1.043     1.043   0.0% |
    inverse-cholesky:                        0.347     0.347   0.0% |
    projections:                             0.013     0.013   0.0% |
    rotate_psi_s:                            2.963     2.963   0.0% |
  Inner loop:                            45200.779   360.421   0.8% |
   Density:                                  2.054     0.000   0.0% |
    Atomic density matrices:                 0.367     0.367   0.0% |
    Mix:                                     1.478     1.478   0.0% |
    Multipole moments:                       0.074     0.074   0.0% |
    Pseudo density:                          0.135     0.135   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 33201.221    68.588   0.1% |
    KS e/g grid calculations:             2887.744    30.193   0.1% |
     Apply hamiltonian:                   2857.551  2857.551   6.0% |-|
    SIC e/g grid calculations:           30023.705    68.075   0.1% |
     Get Pseudo Potential:               26735.556 26735.556  56.3% |----------------------|
     PAW:                                 3220.073  3220.073   6.8% |--|
    Unitary gradients:                     221.185   221.185   0.5% |
   Hamiltonian:                             23.787     0.038   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.850     0.850   0.0% |
    Hartree integrate/restrict:              0.740     0.740   0.0% |
    New Kinetic Energy:                      2.288     2.288   0.0% |
    Poisson:                                 3.355     0.256   0.0% |
     Communicate from 1D:                    0.527     0.527   0.0% |
     Communicate from 2D:                    0.538     0.538   0.0% |
     Communicate to 1D:                      0.478     0.478   0.0% |
     Communicate to 2D:                      0.688     0.688   0.0% |
     FFT 1D:                                 0.270     0.270   0.0% |
     FFT 2D:                                 0.598     0.598   0.0% |
    XC 3D grid:                             16.474    16.474   0.0% |
    vbar:                                    0.040     0.040   0.0% |
   Unitary matrix:                           2.088     2.088   0.0% |
   Update Kohn-Sham energy:              11611.208     0.227   0.0% |
    Density:                               887.872     0.127   0.0% |
     Atomic density matrices:              119.304   119.304   0.3% |
     Mix:                                  674.127   674.127   1.4% ||
     Multipole moments:                     31.319    31.319   0.1% |
     Pseudo density:                        62.994    62.812   0.1% |
      Symmetrize density:                    0.182     0.182   0.0% |
    Hamiltonian:                         10723.110     8.467   0.0% |
     Atomic:                                 1.054     1.027   0.0% |
      XC Correction:                         0.027     0.027   0.0% |
     Calculate atomic Hamiltonians:          1.219     1.219   0.0% |
     Communicate:                          387.426   387.426   0.8% |
     Hartree integrate/restrict:           367.617   367.617   0.8% |
     New Kinetic Energy:                   931.241   931.241   2.0% ||
     Poisson:                             1584.987   102.510   0.2% |
      Communicate from 1D:                 275.307   275.307   0.6% |
      Communicate from 2D:                 279.098   279.098   0.6% |
      Communicate to 1D:                   207.183   207.183   0.4% |
      Communicate to 2D:                   283.721   283.721   0.6% |
      FFT 1D:                              134.852   134.852   0.3% |
      FFT 2D:                              302.316   302.316   0.6% |
     XC 3D grid:                          7410.447  7410.447  15.6% |-----|
     vbar:                                  30.651    30.651   0.1% |
   projections:                              0.001     0.001   0.0% |
  Orthonormalize:                           27.955     0.117   0.0% |
   calc_s_matrix:                            4.302     4.302   0.0% |
   inverse-cholesky:                        14.152    14.152   0.0% |
   projections:                              0.040     0.040   0.0% |
   rotate_psi_s:                             9.343     9.343   0.0% |
 Initial Localization:                      11.286    11.286   0.0% |
 Inner loop:                                 7.772     0.389   0.0% |
  Energy and gradients:                      5.582     0.029   0.0% |
   KS e/g grid calculations:                 0.154     0.007   0.0% |
    Apply hamiltonian:                       0.147     0.147   0.0% |
   SIC e/g grid calculations:                5.371     0.042   0.0% |
    Get Pseudo Potential:                    4.397     4.397   0.0% |
    PAW:                                     0.932     0.932   0.0% |
   Unitary gradients:                        0.028     0.028   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.800     0.000   0.0% |
   Density:                                  0.097     0.000   0.0% |
    Atomic density matrices:                 0.013     0.013   0.0% |
    Mix:                                     0.069     0.069   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.014     0.014   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.703     0.002   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.061     0.061   0.0% |
    Hartree integrate/restrict:              0.064     0.064   0.0% |
    New Kinetic Energy:                      0.048     0.048   0.0% |
    Poisson:                                 0.262     0.012   0.0% |
     Communicate from 1D:                    0.038     0.038   0.0% |
     Communicate from 2D:                    0.040     0.040   0.0% |
     Communicate to 1D:                      0.037     0.037   0.0% |
     Communicate to 2D:                      0.047     0.047   0.0% |
     FFT 1D:                                 0.024     0.024   0.0% |
     FFT 2D:                                 0.064     0.064   0.0% |
    XC 3D grid:                              1.251     1.251   0.0% |
    vbar:                                    0.014     0.014   0.0% |
 Orthonormalize:                             0.156     0.000   0.0% |
  Orthonormalize:                            0.156     0.014   0.0% |
   calc_s_matrix:                            0.030     0.030   0.0% |
   inverse-cholesky:                         0.056     0.056   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.056     0.056   0.0% |
 SIC e/g grid calculations:                  2.415     0.027   0.0% |
  Get Pseudo Potential:                      1.973     1.973   0.0% |
  PAW:                                       0.415     0.415   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      86.133    86.133   0.2% |
-------------------------------------------------------------------
Total:                                             47450.285 100.0%

Memory usage: 1.34 GiB
Date: Wed Aug 23 20:40:09 2023
