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

User:   aes38@compute-85
Date:   Wed Aug 23 07:10:13 2023
Arch:   x86_64
Pid:    504223
CWD:    /users/home/aes38/Rydberg/new/ammonia/tests/lcao
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 334.05 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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

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

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 921.06 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 07:38:53    -8.016842  +0.70  -2.64    +0.0000
iter:   2 07:58:24    -8.347703  +0.47  -4.92c   +0.0000
iter:   3 08:16:53    -8.571481  +0.80  -4.33c   +0.0000
iter:   4 08:34:11    -8.682001  +1.29  -5.13c   -0.0000
iter:   5 08:51:11    -8.952496  +1.36  -5.00c   -0.0000
iter:   6 09:10:00    -9.061192  +1.31  -4.21c   -0.0000
iter:   7 09:25:15    -9.134969  +0.76  -4.75c   -0.0000
iter:   8 09:40:47    -8.988922  +1.83  -3.70    -0.0000
iter:   9 09:52:22    -9.129804  +1.45  -3.83    -0.0000
iter:  10 10:01:13    -9.204120  +0.84  -4.52c   -0.0000
iter:  11 10:09:59    -9.225333  +0.43  -4.36c   -0.0000
iter:  12 10:14:34    -9.172317  +1.37  -3.92    -0.0000
iter:  13 10:19:05    -9.235094  +0.47  -4.39c   -0.0000
iter:  14 10:23:51    -9.244169  +0.01  -4.56c   -0.0000
iter:  15 10:28:35    -9.243680  +0.29  -4.52c   -0.0000
iter:  16 10:31:58    -9.218622  +1.05  -4.65c   -0.0000
iter:  17 10:32:44    -9.250030  -0.46  -4.20c   -0.0000
iter:  18 10:33:48    -9.251210  -0.77  -4.46c   -0.0000
iter:  19 10:34:55    -9.250695c -0.28  -3.74    -0.0000
iter:  20 10:36:36    -9.243062  +0.54  -4.55c   +0.0000
iter:  21 10:37:34    -9.252118  -0.65  -4.21c   +0.0000
iter:  22 10:38:59    -9.252821  -1.21  -4.34c   +0.0000
iter:  23 10:40:16    -9.252518c -0.62  -4.15c   +0.0000
iter:  24 10:41:31    -9.250534c +0.01  -4.24c   +0.0000
iter:  25 10:43:59    -9.252435c -0.38  -4.54c   +0.0000
iter:  26 10:44:37    -9.253572c -1.36  -4.07c   +0.0000
iter:  27 10:45:22    -9.253514c -0.95  -5.19c   +0.0000
iter:  28 10:46:27    -9.253719c -1.07  -4.53c   +0.0000
iter:  29 10:47:49    -9.250551c +0.07  -4.11c   +0.0000
iter:  30 10:48:39    -9.253965c -1.79  -3.82    +0.0000
iter:  31 10:49:17    -9.254035c -2.99  -3.84    +0.0000
iter:  32 10:49:57    -9.254032c -1.95  -3.78    +0.0000
iter:  33 10:50:35    -9.253895c -1.20  -4.77c   +0.0000
iter:  34 10:51:14    -9.254064c -2.58  -4.42c   +0.0000
iter:  35 10:51:26    -9.254071c -2.96  -4.20c   +0.0000
iter:  36 10:52:11    -9.254069c -2.56  -4.23c   +0.0000
iter:  37 10:52:49    -9.254002c -1.59  -4.53c   +0.0000
iter:  38 10:53:27    -9.254067c -2.48  -4.70c   +0.0000
iter:  39 10:53:39    -9.254076c -2.89  -4.43c   +0.0000
iter:  40 10:54:22    -9.254076c -2.76  -4.33c   +0.0000
iter:  41 10:55:05    -9.254049c -1.92  -2.65    +0.0000
iter:  42 10:55:17    -9.254077c -2.72  -4.54c   +0.0000
iter:  43 10:55:55    -9.254084c -3.56  -4.61c   +0.0000
iter:  44 10:56:48    -9.254082c -3.14  -4.10c   +0.0000
iter:  45 10:57:26    -9.254076c -2.45  -4.34c   +0.0000
iter:  46 10:58:03    -9.254064c -2.09  -4.65c   +0.0000
iter:  47 10:58:36    -9.254087c -3.66  -4.71c   +0.0000
iter:  48 10:58:48    -9.254088c -4.81  -5.08c   +0.0000
iter:  49 10:59:00    -9.254088c -3.49  -4.46c   +0.0000
iter:  50 10:59:13    -9.254087c -2.95  -4.60c   +0.0000
iter:  51 10:59:24    -9.254090c -3.99  -4.96c   +0.0000
iter:  52 10:59:37    -9.254091c -4.54  -4.95c   +0.0000
iter:  53 10:59:48    -9.254091c -4.16  -4.98c   +0.0000
iter:  54 11:00:00    -9.254091c -3.65  -4.68c   +0.0000
iter:  55 11:00:13    -9.254092c -3.89  -4.76c   +0.0000
iter:  56 11:00:25    -9.254092c -5.18  -5.33c   +0.0000
iter:  57 11:00:37    -9.254092c -5.04  -5.50c   +0.0000
iter:  58 11:00:49    -9.254092c -4.35  -4.93c   +0.0000
iter:  59 11:01:22    -9.254092c -3.87  -4.56c   +0.0000
iter:  60 11:01:34    -9.254092c -5.21  -5.22c   +0.0000
iter:  61 11:01:46    -9.254092c -4.54  -5.17c   +0.0000
iter:  62 11:01:58    -9.254092c -4.12  -5.00c   +0.0000
iter:  63 11:02:11    -9.254092c -4.36  -4.94c   +0.0000
iter:  64 11:02:23    -9.254092c -5.37  -5.42c   +0.0000
iter:  65 11:02:56    -9.254092c -5.16  -4.71c   +0.0000
iter:  66 11:03:08    -9.254092c -5.13  -5.25c   +0.0000
iter:  67 11:03:19    -9.254092c -4.40  -5.20c   +0.0000
iter:  68 11:03:32    -9.254092c -4.77  -5.26c   +0.0000
iter:  69 11:03:44    -9.254092c -5.59  -5.84c   +0.0000
iter:  70 11:03:56    -9.254092c -5.30  -5.34c   +0.0000
iter:  71 11:04:08    -9.254092c -4.49  -5.40c   +0.0000
iter:  72 11:04:51    -9.254092c -4.51  -4.53c   +0.0000
iter:  73 11:05:03    -9.254092c -4.98  -5.21c   +0.0000
iter:  74 11:05:15    -9.254092c -4.84  -5.09c   +0.0000
iter:  75 11:05:58    -9.254092c -4.19  -4.45c   +0.0000
iter:  76 11:06:10    -9.254092c -5.57  -5.23c   +0.0000
iter:  77 11:06:43    -9.254092c -5.19  -3.48    +0.0000
iter:  78 11:06:55    -9.254092c -5.48  -5.36c   +0.0000
iter:  79 11:07:07    -9.254092c -4.61  -5.08c   +0.0000
iter:  80 11:07:40    -9.254092c -5.49  -4.99c   +0.0000
iter:  81 11:07:52    -9.254091c -3.34  -4.99c   +0.0000
iter:  82 11:08:04    -9.254092c -4.51  -5.51c   +0.0000
iter:  83 11:08:16    -9.254092c -5.68  -5.51c   +0.0000
iter:  84 11:08:48    -9.254092c -4.18  -3.62    +0.0000
iter:  85 11:09:00    -9.254092c -5.19  -5.31c   +0.0000
iter:  86 11:09:38    -9.254092c -4.40  -4.05c   +0.0000
iter:  87 11:09:50    -9.254092c -5.00  -5.05c   +0.0000
iter:  88 11:10:23    -9.254092c -4.30  -4.18c   +0.0000
iter:  89 11:10:35    -9.254092c -4.73  -5.11c   +0.0000
iter:  90 11:11:13    -9.254092c -4.80  -4.13c   +0.0000
iter:  91 11:11:25    -9.254092c -5.25  -5.01c   +0.0000
iter:  92 11:11:58    -9.254092c -4.09  -3.76    +0.0000
iter:  93 11:12:10    -9.254092c -4.39  -5.13c   +0.0000
iter:  94 11:12:43    -9.254092c -4.89  -4.71c   +0.0000
iter:  95 11:12:55    -9.254092c -5.22  -5.20c   +0.0000
iter:  96 11:13:33    -9.254091c -3.79  -4.51c   +0.0000
iter:  97 11:13:45    -9.254091c -3.96  -4.90c   +0.0000
iter:  98 11:14:23    -9.254092c -4.65  -4.07c   +0.0000
iter:  99 11:14:35    -9.254092c -4.89  -4.96c   +0.0000
iter: 100 11:15:13    -9.254091c -3.65  -4.57c   +0.0000
iter: 101 11:15:25    -9.254092c -4.21  -4.96c   +0.0000
iter: 102 11:16:03    -9.254092c -4.82  -4.32c   +0.0000
iter: 103 11:16:15    -9.254092c -4.42  -5.12c   +0.0000
iter: 104 11:16:48    -9.254092c -4.09  -3.92    +0.0000
iter: 105 11:17:00    -9.254092c -5.78  -5.10c   +0.0000
iter: 106 11:17:43    -9.254092c -4.47  -4.85c   +0.0000
iter: 107 11:17:55    -9.254092c -4.03  -4.83c   +0.0000
iter: 108 11:18:33    -9.254092c -4.39  -4.70c   +0.0000
iter: 109 11:18:46    -9.254092c -4.18  -4.98c   +0.0000
iter: 110 11:19:24    -9.254092c -4.60  -3.79    +0.0000
iter: 111 11:19:36    -9.254092c -5.57  -5.00c   +0.0000
iter: 112 11:20:19    -9.254091c -3.85  -4.69c   +0.0000
iter: 113 11:20:31    -9.254092c -4.18  -5.02c   +0.0000
iter: 114 11:21:04    -9.254092c -4.92  -4.18c   +0.0000
iter: 115 11:21:16    -9.254092c -5.20  -5.39c   +0.0000
iter: 116 11:21:49    -9.254092c -4.45  -4.50c   +0.0000
iter: 117 11:22:01    -9.254092c -4.76  -5.10c   +0.0000
iter: 118 11:22:39    -9.254092c -4.53  -4.60c   +0.0000
iter: 119 11:23:12    -9.254092c -3.94  -4.84c   +0.0000
iter: 120 11:23:24    -9.254091c -3.67  -5.43c   +0.0000
iter: 121 11:23:36    -9.254092c -5.47  -5.55c   +0.0000
iter: 122 11:23:48    -9.254092c -6.02c -5.77c   +0.0000

Occupied states converged after 1122 KS and 1509 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:23:50  -14.666085     5.7e+00
iter:   2  11:23:52  -14.701274     8.4e+00
iter:   3  11:23:55  -14.718292     3.0e+01
iter:   4  11:23:57  -14.733430     3.8e+01
iter:   5  11:23:59  -14.735664     5.7e+01
iter:   6  11:24:02  -14.753821     9.6e+00
iter:   7  11:24:04  -14.715671     1.2e+02
iter:   8  11:24:06  -14.750738     2.4e+01
iter:   9  11:24:09  -14.745154     3.8e+01
iter:  10  11:24:11  -14.729718     7.2e+01
iter:  11  11:24:13  -14.740310     3.3e+01
iter:  12  11:24:16  -14.731303     4.6e+01
iter:  13  11:24:18  -14.692119     1.4e+02
iter:  14  11:24:20  -14.720380     3.7e+01
iter:  15  11:24:22  -14.647676     2.2e+02
iter:  16  11:24:25  -14.653137     1.8e+02
iter:  17  11:24:27  -14.040593     2.0e+03
iter:  18  11:24:29  -13.841523     2.5e+03
iter:  19  11:24:32  -13.287551     4.1e+03
iter:  20  11:24:34  -13.197718     4.3e+03
iter:  21  11:24:36  -12.429723     6.5e+03
iter:  22  11:24:39  -13.490174     3.4e+03
iter:  23  11:24:41  -13.759097     2.6e+03
iter:  24  11:24:43  -14.269063     1.1e+03
iter:  25  11:24:46  -14.407379     6.5e+02
iter:  26  11:24:48  -14.471971     5.2e+02
iter:  27  11:24:50  -14.634317     5.0e+00
iter:  28  11:24:53  -14.618922     1.3e+01
iter:  29  11:24:55  -14.610633     2.4e+01
iter:  30  11:24:57  -14.586103     4.9e+01
iter:  31  11:25:00  -14.528970     1.7e+02
iter:  32  11:25:02  -14.585378     1.2e+01
iter:  33  11:25:04  -14.595310     3.1e+00
iter:  34  11:25:06  -14.595212     1.5e+00
iter:  35  11:25:09  -14.592644     4.8e+00
iter:  36  11:25:11  -14.577398     3.7e+01
iter:  37  11:25:13  -14.573383     1.7e+01
iter:  38  11:25:16  -14.581602     1.5e+00
iter:  39  11:25:18  -14.583613     4.1e+00
iter:  40  11:25:20  -14.578937     9.0e+00
iter:  41  11:25:23  -14.516534     1.6e+02
iter:  42  11:25:25  -14.550498     4.4e+01
iter:  43  11:25:27  -14.543974     4.9e+01
iter:  44  11:25:30  -14.525649     5.2e+01
iter:  45  11:25:32  -14.503238     5.6e+01
iter:  46  11:25:34  -14.486599     4.4e+01
iter:  47  11:25:37  -14.477850     1.5e+01
iter:  48  11:25:39  -14.465163     2.6e+00
iter:  49  11:25:41  -14.401401     1.2e+02
iter:  50  11:25:44  -14.384207     4.7e+01
iter:  51  11:25:46  -14.384538     3.8e+01
iter:  52  11:25:48  -14.380836     5.3e+01
iter:  53  11:25:51  -14.384076     2.1e+01
iter:  54  11:25:53  -14.389812     8.8e+00
iter:  55  11:25:55  -14.378010     4.2e+01
iter:  56  11:25:58  -14.367351     6.5e+01
iter:  57  11:26:00  -14.386726     6.7e+00
iter:  58  11:26:02  -14.386946     7.3e-01
iter:  59  11:26:05  -14.376876     8.8e+00
iter:  60  11:26:07  -14.363999     1.5e+01
iter:  61  11:26:09  -14.242441     2.8e+02
iter:  62  11:26:11  -14.339459     1.2e+01
iter:  63  11:26:14  -14.348206     4.0e-01
iter:  64  11:26:16  -14.343109     2.4e+00
iter:  65  11:26:19  -14.308615     7.1e+00
iter:  66  11:26:21  -14.182431     2.7e+02
iter:  67  11:26:23  -14.265321     2.9e+01
iter:  68  11:26:25  -14.276455     2.8e+00
iter:  69  11:26:28  -14.258781     3.9e+00
iter:  70  11:26:30  -14.212529     1.7e+01
iter:  71  11:26:32  -14.142700     6.8e+01
iter:  72  11:26:35  -14.174389     1.9e+00
iter:  73  11:26:37  -14.180534     7.4e+00
iter:  74  11:26:39  -14.168965     9.8e+00
iter:  75  11:26:42  -14.113218     7.9e+01
iter:  76  11:26:44  -14.103387     5.1e+01
iter:  77  11:26:47  -14.125828     1.2e+00
iter:  78  11:26:49  -14.123856     6.7e-01
iter:  79  11:26:51  -14.112198     6.8e+00
iter:  80  11:26:54  -14.096740     5.0e+00
iter:  81  11:26:56  -14.093351     5.8e-01
iter:  82  11:26:58  -14.088491     2.8e-01
iter:  83  11:27:01  -14.086170     9.9e-01
iter:  84  11:27:03  -14.083629     1.2e+00
iter:  85  11:27:05  -14.084451     7.5e-01
iter:  86  11:27:07  -14.086051     1.6e+00
iter:  87  11:27:10  -14.088473     5.1e-01
iter:  88  11:27:12  -14.089392     1.7e-01
iter:  89  11:27:14  -14.089478     2.3e+00
iter:  90  11:27:17  -14.090508     8.9e-02
iter:  91  11:27:19  -14.090464     1.7e-01
iter:  92  11:27:22  -14.090108     6.3e-01
iter:  93  11:27:24  -14.089377     1.9e+00
iter:  94  11:27:26  -14.089856     3.0e-01
iter:  95  11:27:28  -14.089361     6.5e-01
iter:  96  11:27:31  -14.088662     9.7e-01
iter:  97  11:27:33  -14.085992     5.5e+00
iter:  98  11:27:35  -14.086853     2.8e-01
iter:  99  11:27:38  -14.087015     1.3e-01
iter: 100  11:27:40  -14.085928     2.7e+00
iter: 101  11:27:42  -14.086315     2.2e-01
iter: 102  11:27:45  -14.086145     1.0e-01
iter: 103  11:27:47  -14.084428     2.4e+00
iter: 104  11:27:49  -14.084706     5.7e-02
iter: 105  11:27:52  -14.084313     3.4e-01
iter: 106  11:27:54  -14.081944     1.7e+00
iter: 107  11:27:56  -14.074406     1.5e+01
iter: 108  11:27:59  -14.079431     5.8e-01
iter: 109  11:28:01  -14.079141     7.3e-02
iter: 110  11:28:03  -14.075331     2.8e+00
iter: 111  11:28:05  -14.069854     4.5e+00
iter: 112  11:28:08  -14.058110     4.2e+00
iter: 113  11:28:10  -14.037776     6.4e+00
iter: 114  11:28:12  -14.019375     4.1e-01
iter: 115  11:28:15  -14.011360     4.1e+00
iter: 116  11:28:17  -13.999029     1.3e+01
iter: 117  11:28:19  -14.006393     1.0e+01
iter: 118  11:28:22  -14.012168     6.9e-01
iter: 119  11:28:24  -14.015520     1.4e+00
iter: 120  11:28:26  -14.017761     2.1e+00
iter: 121  11:28:29  -14.004946     4.1e+01
iter: 122  11:28:31  -14.016931     2.9e+00
iter: 123  11:28:33  -14.015831     7.4e-01
iter: 124  11:28:36  -14.010358     6.5e+00
iter: 125  11:28:38  -14.004496     7.8e+00
iter: 126  11:28:40  -13.908898     2.4e+02
iter: 127  11:28:43  -13.994053     3.5e+00
iter: 128  11:28:45  -13.996011     4.1e-01
iter: 129  11:28:47  -13.994249     8.9e-01
iter: 130  11:28:50  -13.988369     1.1e+00
iter: 131  11:28:52  -13.963211     4.0e+01
iter: 132  11:28:54  -13.977213     1.4e+00
iter: 133  11:28:56  -13.976982     1.3e-01
iter: 134  11:28:59  -13.972919     9.5e-01
iter: 135  11:29:01  -13.968323     1.6e+00
iter: 136  11:29:03  -13.951500     1.3e+01
iter: 137  11:29:06  -13.956611     6.5e-02
iter: 138  11:29:08  -13.956597     6.2e-01
iter: 139  11:29:10  -13.951426     2.0e+00
iter: 140  11:29:13  -13.937986     1.0e+01
iter: 141  11:29:15  -13.936317     4.0e-01
iter: 142  11:29:17  -13.934723     1.1e-01
iter: 143  11:29:20  -13.931640     2.4e-01
iter: 144  11:29:22  -13.927542     3.4e+00
iter: 145  11:29:24  -13.928006     4.0e-01
iter: 146  11:29:27  -13.927460     1.2e-01
iter: 147  11:29:29  -13.926189     2.6e-01
iter: 148  11:29:31  -13.922333     2.2e+00
iter: 149  11:29:34  -13.921190     1.2e-01
iter: 150  11:29:36  -13.921195     3.1e-02
iter: 151  11:29:38  -13.920381     4.3e-02
iter: 152  11:29:41  -13.918126     1.5e+00
iter: 153  11:29:43  -13.918253     1.4e-01
iter: 154  11:29:45  -13.917955     8.9e-03
iter: 155  11:29:47  -13.917631     4.3e-02
iter: 156  11:29:50  -13.916886     9.6e-02
iter: 157  11:29:52  -13.914915     2.0e+00
iter: 158  11:29:54  -13.915639     4.1e-02
iter: 159  11:29:57  -13.915530     4.3e-03
iter: 160  11:29:59  -13.914632     1.2e-01
iter: 161  11:30:01  -13.913922     1.0e-01
iter: 162  11:30:04  -13.912474     1.2e+00
iter: 163  11:30:07  -13.913176     9.3e-03
iter: 164  11:30:09  -13.913258     1.9e-03
iter: 165  11:30:11  -13.913613     1.7e-02
iter: 166  11:30:13  -13.913700     3.3e-02
iter: 167  11:30:16  -13.913204     1.5e+00
iter: 168  11:30:18  -13.913518     3.9e-03
iter: 169  11:30:20  -13.913339     1.2e-02
iter: 170  11:30:23  -13.912640     1.2e-01
iter: 171  11:30:25  -13.911795     4.9e-01
iter: 172  11:30:27  -13.911888     2.1e-02
iter: 173  11:30:30  -13.911882     2.3e-03
iter: 174  11:30:32  -13.911780     2.6e-02
iter: 175  11:30:34  -13.911733     4.2e-02
iter: 176  11:30:37  -13.911597     2.7e-01
iter: 177  11:30:39  -13.911686     1.4e-03
iter: 178  11:30:41  -13.911644     2.2e-02
iter: 179  11:30:44  -13.911487     4.6e-02
iter: 180  11:30:46  -13.911102     1.4e-01
iter: 181  11:30:48  -13.911039     3.7e-03
iter: 182  11:30:50  -13.911003     2.0e-03
iter: 183  11:30:53  -13.910901     5.8e-03
iter: 184  11:30:55  -13.910778     1.6e-01
iter: 185  11:30:57  -13.910811     1.2e-02
iter: 186  11:31:00  -13.910829     4.1e-03
iter: 187  11:31:02  -13.910831     1.2e-02
iter: 188  11:31:04  -13.910804     4.4e-02
iter: 189  11:31:07  -13.910774     2.3e-02
iter: 190  11:31:09  -13.910762     2.3e-03
iter: 191  11:31:11  -13.910725     5.9e-03
iter: 192  11:31:14  -13.910653     1.0e-02
iter: 193  11:31:16  -13.910521     1.1e-01
iter: 194  11:31:18  -13.910571     2.1e-03
iter: 195  11:31:21  -13.910574     9.0e-04
iter: 196  11:31:23  -13.910558     7.8e-03
iter: 197  11:31:25  -13.910553     1.4e-02
iter: 198  11:31:28  -13.910561     1.7e-03
iter: 199  11:31:30  -13.910571     7.1e-04
iter: 200  11:31:32  -13.910596     5.6e-03
iter: 201  11:31:35  -13.910575     2.9e-02
iter: 202  11:31:37  -13.910577     1.8e-03
iter: 203  11:31:39  -13.910558     2.3e-04

Unoccupied orbitals converged after 203 iterations

Converged after 122 iterations.

Dipole moment: (0.001414, -0.000923, -0.136866) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.456836)
   1 H  ( 0.000000,  0.000000,  0.009600)
   2 H  ( 0.000000,  0.000000,  0.007623)
   3 H  ( 0.000000,  0.000000,  0.009902)

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

Kinetic:         +9.271493
Potential:       -9.682407
External:        +0.000000
XC:             -11.113003
Entropy (-ST):   +0.000000
Local:           +0.245371
SIC:             +2.024454
--------------------------
Free energy:     -9.254092
Extrapolated:    -9.254092

Spin contamination: 1.009036 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -35.43146    1.00000    -35.95896    1.00000
    1    -24.73855    1.00000    -24.85633    1.00000
    2    -24.72526    1.00000    -24.70229    1.00000
    3     -2.38227    1.00000    -21.61931    1.00000
    4    -11.54698    0.00000     -3.34783    0.00000
    5     -3.51146    0.00000     -1.45454    0.00000
    6     -1.74968    0.00000     -1.44082    0.00000
    7     -1.74683    0.00000     -0.29205    0.00000
    8     -0.90223    0.00000      0.04991    0.00000
    9     -0.80907    0.00000      0.05154    0.00000
   10     -0.80845    0.00000      0.43270    0.00000
   11     -0.46623    0.00000      0.62097    0.00000
   12     -0.46411    0.00000      0.62423    0.00000
   13     -0.30321    0.00000      0.71769    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
    2    -28.32663    1.00000    2    -28.05482    1.00000
    0    -28.29128    1.00000    3    -27.85098    1.00000
    1    -28.27395    1.00000    1    -27.47871    1.00000
    4    -10.66694    0.00000    0    -23.75238    1.00000
    5     -2.85983    0.00000    4     -3.24362    0.00000
    3     -2.38568    1.00000    5     -1.35068    0.00000
   10     -1.75449    0.00000    6     -1.34698    0.00000
    7     -1.71116    0.00000    7     -0.29689    0.00000
    6     -1.62358    0.00000    8      0.00781    0.00000
   13     -0.89379    0.00000    9      0.02117    0.00000
    8     -0.83411    0.00000   10      0.47407    0.00000
    9     -0.81707    0.00000   11      0.55884    0.00000
   11     -0.65229    0.00000   12      0.56086    0.00000
   12     -0.49499    0.00000   13      0.57720    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.843593 -11.063507  -0.219914    1.000  1.000
band:   1   10.836697 -11.052818  -0.216121    1.000  1.000
band:   2   10.861941 -11.082227  -0.220286    1.000  1.000
band:   3    1.721630  -2.100282  -0.378652    1.000  1.000
---------------------------------------------------------
Total       34.263861 -35.298834  -1.034973


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.813097 -10.151868  -0.338771    1.000  1.000
band:   1   10.075149 -10.293535  -0.218386    1.000  1.000
band:   2   10.215812 -10.438934  -0.223122    1.000  1.000
band:   3   10.197574 -10.406776  -0.209202    1.000  1.000
---------------------------------------------------------
Total       40.301632 -41.291114  -0.989482


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.093     0.093   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.619     0.005   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:                                0.067     0.067   0.0% |
 Hartree integrate/restrict:                 0.053     0.053   0.0% |
 Poisson:                                    0.298     0.017   0.0% |
  Communicate from 1D:                       0.052     0.052   0.0% |
  Communicate from 2D:                       0.038     0.038   0.0% |
  Communicate to 1D:                         0.046     0.046   0.0% |
  Communicate to 2D:                         0.044     0.044   0.0% |
  FFT 1D:                                    0.030     0.030   0.0% |
  FFT 2D:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 1.184     1.184   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               15685.814     3.487   0.0% |
 Apply hamiltonian:                          0.358     0.358   0.0% |
 Direct Minimisation step:               15670.692   110.335   0.7% |
  Get Search Direction:                    841.758   841.758   5.4% |-|
  Gradient unoccupied orbitals:            115.117    43.062   0.3% |
   Apply hamiltonian:                       49.051    49.051   0.3% |
   Orthonormalize:                          23.004     0.077   0.0% |
    calc_s_matrix:                           5.068     5.068   0.0% |
    inverse-cholesky:                        1.808     1.808   0.0% |
    projections:                             0.039     0.039   0.0% |
    rotate_psi_s:                           16.013    16.013   0.1% |
  Inner loop:                            14582.794   273.330   1.7% ||
   Density:                                  0.267     0.000   0.0% |
    Atomic density matrices:                 0.042     0.042   0.0% |
    Mix:                                     0.150     0.150   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.074     0.074   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 10840.768    77.977   0.5% |
    KS e/g grid calculations:             1001.880    34.945   0.2% |
     Apply hamiltonian:                    966.935   966.935   6.2% |-|
    SIC e/g grid calculations:            9659.230    65.674   0.4% |
     Get Pseudo Potential:                8485.909  8485.909  54.0% |---------------------|
     PAW:                                 1107.647  1107.647   7.1% |--|
    Unitary gradients:                     101.681   101.681   0.6% |
   Hamiltonian:                              3.689     0.005   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.113     0.113   0.0% |
    Hartree integrate/restrict:              0.142     0.142   0.0% |
    New Kinetic Energy:                      0.206     0.206   0.0% |
    Poisson:                                 0.633     0.028   0.0% |
     Communicate from 1D:                    0.084     0.084   0.0% |
     Communicate from 2D:                    0.080     0.080   0.0% |
     Communicate to 1D:                      0.106     0.106   0.0% |
     Communicate to 2D:                      0.118     0.118   0.0% |
     FFT 1D:                                 0.068     0.068   0.0% |
     FFT 2D:                                 0.150     0.150   0.0% |
    XC 3D grid:                              2.570     2.570   0.0% |
    vbar:                                    0.019     0.019   0.0% |
   Unitary matrix:                           0.770     0.770   0.0% |
   Update Kohn-Sham energy:               3463.970     0.101   0.0% |
    Density:                               273.695     0.075   0.0% |
     Atomic density matrices:               50.712    50.712   0.3% |
     Mix:                                  181.732   181.732   1.2% |
     Multipole moments:                      8.541     8.541   0.1% |
     Pseudo density:                        32.635    32.587   0.2% |
      Symmetrize density:                    0.048     0.048   0.0% |
    Hamiltonian:                          3190.174     3.129   0.0% |
     Atomic:                                 0.371     0.366   0.0% |
      XC Correction:                         0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:          0.453     0.453   0.0% |
     Communicate:                          110.204   110.204   0.7% |
     Hartree integrate/restrict:           107.845   107.845   0.7% |
     New Kinetic Energy:                   289.017   289.017   1.8% ||
     Poisson:                              476.455    28.519   0.2% |
      Communicate from 1D:                  75.885    75.885   0.5% |
      Communicate from 2D:                  74.871    74.871   0.5% |
      Communicate to 1D:                    74.437    74.437   0.5% |
      Communicate to 2D:                    81.652    81.652   0.5% |
      FFT 1D:                               44.363    44.363   0.3% |
      FFT 2D:                               96.728    96.728   0.6% |
     XC 3D grid:                          2193.220  2193.220  14.0% |-----|
     vbar:                                   9.478     9.478   0.1% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           20.688     0.052   0.0% |
   calc_s_matrix:                            3.498     3.498   0.0% |
   inverse-cholesky:                         7.277     7.277   0.0% |
   projections:                              0.039     0.039   0.0% |
   rotate_psi_s:                             9.822     9.822   0.1% |
 Inner loop:                                 8.466     0.852   0.0% |
  Energy and gradients:                      5.588     0.061   0.0% |
   KS e/g grid calculations:                 0.317     0.029   0.0% |
    Apply hamiltonian:                       0.288     0.288   0.0% |
   SIC e/g grid calculations:                5.155     0.096   0.0% |
    Get Pseudo Potential:                    4.145     4.145   0.0% |
    PAW:                                     0.914     0.914   0.0% |
   Unitary gradients:                        0.055     0.055   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   2.025     0.000   0.0% |
   Density:                                  0.147     0.000   0.0% |
    Atomic density matrices:                 0.024     0.024   0.0% |
    Mix:                                     0.084     0.084   0.0% |
    Multipole moments:                       0.007     0.007   0.0% |
    Pseudo density:                          0.032     0.032   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.878     0.003   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:                             0.053     0.053   0.0% |
    Hartree integrate/restrict:              0.050     0.050   0.0% |
    New Kinetic Energy:                      0.081     0.081   0.0% |
    Poisson:                                 0.366     0.017   0.0% |
     Communicate from 1D:                    0.045     0.045   0.0% |
     Communicate from 2D:                    0.064     0.064   0.0% |
     Communicate to 1D:                      0.040     0.040   0.0% |
     Communicate to 2D:                      0.059     0.059   0.0% |
     FFT 1D:                                 0.046     0.046   0.0% |
     FFT 2D:                                 0.096     0.096   0.0% |
    XC 3D grid:                              1.316     1.316   0.0% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.117     0.000   0.0% |
  Orthonormalize:                            0.117     0.000   0.0% |
   calc_s_matrix:                            0.027     0.027   0.0% |
   inverse-cholesky:                         0.014     0.014   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.075     0.075   0.0% |
 SIC e/g grid calculations:                  2.695     0.077   0.0% |
  Get Pseudo Potential:                      2.158     2.158   0.0% |
  PAW:                                       0.459     0.459   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      13.641    13.641   0.1% |
-------------------------------------------------------------------
Total:                                             15701.169 100.0%

Memory usage: 2.49 GiB
Date: Wed Aug 23 11:31:54 2023
