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

User:   aes38@compute-51
Date:   Wed Aug 23 07:31:11 2023
Arch:   x86_64
Pid:    647128
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicreal/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 335.69 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: 335.69 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 07:52:17    -9.275262  +0.04  -5.35c   -2.0000
iter:   2 08:00:25    -9.358119  -0.84  -4.06c   -2.0000
iter:   3 08:08:52    -9.364179  -0.46  -4.26c   -2.0000
iter:   4 08:17:29    -9.370382  -0.27  -4.30c   -2.0000
iter:   5 08:28:06    -9.260493  +1.56  -3.88    -2.0000
iter:   6 08:35:21    -9.377413  -0.35  -4.44c   -2.0000
iter:   7 08:41:02    -9.379441  -1.12  -3.43    -2.0000
iter:   8 08:51:20    -9.379398c -0.50  -3.26    -2.0000
iter:   9 09:01:09    -9.371426  +0.51  -3.93    -2.0000
iter:  10 09:04:16    -9.380175  -0.81  -5.43c   -2.0000
iter:  11 09:11:03    -9.380711  -2.27  -3.02    -2.0000
iter:  12 09:20:20    -9.380713c -1.48  -4.36c   -2.0000
iter:  13 09:36:18    -9.381043c -1.15  -4.66c   -2.0000
iter:  14 09:41:37    -9.381194c -1.32  -5.34c   -2.0000
iter:  15 09:52:30    -9.381421c -0.37  -4.64c   -2.0000
iter:  16 10:04:44    -9.376844  +0.37  -4.28c   -2.0000
iter:  17 10:13:58    -9.380901  +0.12  -4.39c   -2.0000
iter:  18 10:23:23    -9.381825  +0.15  -3.43    -2.0000
iter:  19 10:35:16    -9.382438c +0.28  -4.55c   -2.0000
iter:  20 10:48:28    -9.200070  +1.82  -4.09c   -2.0000
iter:  21 10:58:43    -9.387661  -0.20  -4.59c   -2.0000
iter:  22 11:07:13    -9.389367  -0.80  -3.15    -2.0000
iter:  23 11:17:30    -9.389004c -0.31  -4.55c   -2.0000
iter:  24 11:26:43    -9.380875  +0.54  -3.35    -2.0000
iter:  25 11:34:31    -9.389746  -0.37  -4.23c   -2.0000
iter:  26 11:42:09    -9.391075  -2.23  -3.98    -2.0000
iter:  27 11:49:09    -9.391025c -1.38  -3.74    -2.0000
iter:  28 11:56:55    -9.390924c -0.97  -3.63    -2.0000
iter:  29 12:04:48    -9.389331c -0.17  -3.95    -2.0000
iter:  30 12:11:16    -9.391246c -2.29  -4.03c   -2.0000
iter:  31 12:12:02    -9.391268c -3.51  -4.27c   -2.0000
iter:  32 12:18:09    -9.391261c -2.06  -3.95    -2.0000
iter:  33 12:24:59    -9.391173c -1.39  -3.73    -2.0000
iter:  34 12:25:44    -9.391282c -2.52  -4.42c   -2.0000
iter:  35 12:26:30    -9.391291c -3.51  -4.34c   -2.0000
iter:  36 12:27:14    -9.391291c -3.11  -4.47c   -2.0000
iter:  37 12:28:00    -9.391277c -2.21  -4.18c   -2.0000
iter:  38 12:28:45    -9.391294c -3.51  -4.45c   -2.0000
iter:  39 12:29:32    -9.391295c -4.04  -4.85c   -2.0000
iter:  40 12:30:18    -9.391295c -3.78  -4.49c   -2.0000
iter:  41 12:31:03    -9.391292c -2.86  -4.50c   -2.0000
iter:  42 12:31:47    -9.391296c -3.88  -5.11c   -2.0000
iter:  43 12:32:31    -9.391296c -4.65  -4.92c   -2.0000
iter:  44 12:33:17    -9.391296c -4.24  -4.96c   -2.0000
iter:  45 12:34:02    -9.391296c -3.80  -4.72c   -2.0000
iter:  46 12:34:48    -9.391296c -3.61  -4.87c   -2.0000
iter:  47 12:35:32    -9.391297c -5.32  -5.15c   -2.0000
iter:  48 12:36:17    -9.391297c -6.36  -5.80c   -2.0000
iter:  49 12:37:02    -9.391297c -4.82  -5.14c   -2.0000
iter:  50 12:37:47    -9.391296c -4.60  -5.33c   -2.0000
iter:  51 12:38:34    -9.391297c -6.09  -5.25c   -2.0000
iter:  52 12:39:18    -9.391297c -6.69  -5.59c   -2.0000
iter:  53 12:40:05    -9.391296c -4.75  -5.12c   -2.0000
iter:  54 12:40:49    -9.391296c -4.62  -5.01c   -2.0000
iter:  55 12:44:42    -9.391296c -5.32  -5.84c   -2.0000
iter:  56 12:45:29    -9.391296c -4.03  -5.02c   -2.0000
iter:  57 12:46:14    -9.391296c -5.10  -5.50c   -2.0000
iter:  58 12:46:59    -9.391296c -5.72  -5.63c   -2.0000
iter:  59 12:47:43    -9.391296c -5.24  -5.30c   -2.0000
iter:  60 12:48:29    -9.391297c -5.29  -5.29c   -2.0000
iter:  61 12:49:16    -9.391297c -4.72  -4.96c   -2.0000
iter:  62 12:50:01    -9.391297c -6.03  -5.28c   -2.0000
iter:  63 12:54:26    -9.391296c -4.77  -5.90c   -2.0000
iter:  64 12:55:12    -9.391296c -4.19  -4.88c   -2.0000
iter:  65 12:55:56    -9.391296c -4.23  -4.97c   -2.0000
iter:  66 12:56:41    -9.391296c -4.86  -4.97c   -2.0000
iter:  67 13:01:09    -9.391296c -5.80  -6.06c   -2.0000
iter:  68 13:01:53    -9.391296c -4.81  -4.82c   -2.0000
iter:  69 13:06:18    -9.391295c -3.34  -5.57c   -2.0000
iter:  70 13:07:02    -9.391296c -4.75  -4.58c   -2.0000
iter:  71 13:11:30    -9.391296c -4.66  -5.95c   -2.0000
iter:  72 13:12:17    -9.391296c -5.01  -4.63c   -2.0000
iter:  73 13:17:43    -9.391296c -3.46  -4.73c   -2.0000
iter:  74 13:18:27    -9.391296c -3.79  -4.77c   -2.0000
iter:  75 13:23:35    -9.391296c -4.54  -5.22c   -2.0000
iter:  76 13:24:22    -9.391296c -5.09  -5.04c   -2.0000
iter:  77 13:25:09    -9.391297c -4.77  -4.79c   -2.0000
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iter: 323 21:13:30    -9.391290c -2.67  -4.42c   -2.0000
iter: 324 21:13:38    -9.391296c -5.36  -4.70c   -2.0000
iter: 325 21:13:47    -9.391296c -5.87  -5.25c   -2.0000
iter: 326 21:15:04    -9.391296c -5.77  -4.38c   -2.0000
iter: 327 21:16:24    -9.391296c -5.99  -5.36c   -2.0000
iter: 328 21:16:33    -9.391296c -4.55  -5.01c   -2.0000
iter: 329 21:16:42    -9.391296c -5.69  -5.52c   -2.0000
iter: 330 21:16:50    -9.391296c -5.77  -5.54c   -2.0000
iter: 331 21:16:59    -9.391296c -5.90  -5.11c   -2.0000
iter: 332 21:17:07    -9.391296c -4.71  -5.08c   -2.0000
iter: 333 21:17:16    -9.391296c -5.48  -5.63c   -2.0000
iter: 334 21:17:25    -9.391296c -5.51  -5.16c   -2.0000
iter: 335 21:17:33    -9.391296c -4.86  -4.92c   -2.0000
iter: 336 21:18:51    -9.391296c -4.35  -4.16c   -2.0000
iter: 337 21:18:59    -9.391296c -4.40  -4.58c   -2.0000
iter: 338 21:20:26    -9.391295c -3.41  -3.96    -2.0000
iter: 339 21:21:45    -9.391296c -4.37  -4.52c   -2.0000
iter: 340 21:21:54    -9.391296c -3.76  -5.28c   -2.0000
iter: 341 21:22:03    -9.391296c -5.16  -5.34c   -2.0000
iter: 342 21:22:11    -9.391296c -6.34  -5.27c   -2.0000
iter: 343 21:22:20    -9.391296c -4.44  -4.72c   -2.0000
iter: 344 21:23:32    -9.391296c -4.07  -5.36c   -2.0000
iter: 345 21:23:41    -9.391296c -4.47  -4.76c   -2.0000
iter: 346 21:25:01    -9.391295c -3.77  -3.70    -2.0000
iter: 347 21:26:18    -9.391296c -4.26  -5.55c   -2.0000
iter: 348 21:26:27    -9.391295c -3.39  -4.95c   -2.0000
iter: 349 21:26:36    -9.391296c -6.04  -5.40c   -2.0000
iter: 350 21:26:44    -9.391296c -6.72  -5.49c   -2.0000
iter: 351 21:26:53    -9.391296c -5.86  -4.67c   -2.0000
iter: 352 21:28:05    -9.391296c -5.07  -5.08c   -2.0000
iter: 353 21:28:14    -9.391296c -4.66  -4.49c   -2.0000
iter: 354 21:30:03    -9.391278c -2.46  -5.53c   -2.0000
iter: 355 21:31:43    -9.391294c -3.17  -4.99c   -2.0000
iter: 356 21:33:07    -9.391276c -2.14  -4.12c   -2.0000
iter: 357 21:34:32    -9.391296c -6.79  -4.93c   -2.0000
iter: 358 21:35:45    -9.391296c -4.96  -5.49c   -2.0000
iter: 359 21:35:54    -9.391296c -4.88  -4.80c   -2.0000
iter: 360 21:36:02    -9.391296c -5.52  -4.65c   -2.0000
iter: 361 21:37:32    -9.391296c -4.18  -4.55c   -2.0000
iter: 362 21:37:41    -9.391295c -3.37  -4.53c   -2.0000
iter: 363 21:38:54    -9.391296c -3.97  -4.49c   -2.0000
iter: 364 21:39:03    -9.391296c -3.62  -4.50c   -2.0000
iter: 365 21:40:22    -9.391296c -4.23  -4.49c   -2.0000
iter: 366 21:40:31    -9.391296c -5.51  -4.81c   -2.0000
iter: 367 21:40:40    -9.391296c -5.32  -4.81c   -2.0000
iter: 368 21:42:07    -9.391296c -4.44  -4.13c   -2.0000
iter: 369 21:42:16    -9.391296c -4.28  -4.45c   -2.0000
iter: 370 21:43:53    -9.391296c -4.39  -4.56c   -2.0000
iter: 371 21:45:11    -9.391296c -4.37  -5.56c   -2.0000
iter: 372 21:45:19    -9.391294c -3.19  -4.41c   -2.0000
iter: 373 21:46:33    -9.391296c -4.90  -4.72c   -2.0000
iter: 374 21:46:42    -9.391296c -4.23  -4.64c   -2.0000
iter: 375 21:46:50    -9.391296c -4.62  -4.80c   -2.0000
iter: 376 21:48:17    -9.391296c -4.33  -3.88    -2.0000
iter: 377 21:49:45    -9.391296c -5.32  -4.48c   -2.0000
iter: 378 21:49:54    -9.391296c -3.82  -4.66c   -2.0000
iter: 379 21:50:03    -9.391296c -6.05  -5.07c   -2.0000
iter: 380 21:50:11    -9.391296c -6.92  -5.72c   -2.0000
iter: 381 21:50:20    -9.391296c -5.14  -4.68c   -2.0000
iter: 382 21:51:33    -9.391296c -4.28  -5.73c   -2.0000
iter: 383 21:52:46    -9.391296c -5.36  -5.83c   -2.0000
iter: 384 21:52:55    -9.391296c -4.53  -4.60c   -2.0000
iter: 385 21:54:07    -9.391296c -4.31  -5.44c   -2.0000
iter: 386 21:55:21    -9.391296c -4.40  -6.43c   -2.0000
iter: 387 21:55:30    -9.391294c -3.07  -4.74c   -2.0000
iter: 388 21:55:39    -9.391296c -5.81  -5.04c   -2.0000
iter: 389 21:55:47    -9.391296c -6.40  -5.43c   -2.0000
iter: 390 21:56:19    -9.391296c -5.30  -6.14c   -2.0000
iter: 391 21:56:50    -9.391296c -5.34  -5.44c   -2.0000
iter: 392 21:58:32    -9.391293c -3.40  -4.79c   -2.0000
iter: 393 22:00:11    -9.391296c -4.85  -5.33c   -2.0000
iter: 394 22:01:33    -9.391295c -3.50  -4.47c   -2.0000
iter: 395 22:02:46    -9.391296c -5.34  -4.72c   -2.0000
iter: 396 22:04:01    -9.391295c -3.63  -5.00c   -2.0000
iter: 397 22:04:09    -9.391296c -4.48  -4.84c   -2.0000
iter: 398 22:04:18    -9.391296c -5.08  -4.84c   -2.0000
iter: 399 22:05:40    -9.391296c -4.72  -4.53c   -2.0000
iter: 400 22:06:56    -9.391296c -5.31  -4.82c   -2.0000
iter: 401 22:07:05    -9.391295c -3.52  -4.60c   -2.0000
iter: 402 22:07:13    -9.391296c -5.31  -5.17c   -2.0000
iter: 403 22:07:22    -9.391296c -6.59  -5.95c   -2.0000
iter: 404 22:07:30    -9.391296c -5.33  -5.28c   -2.0000
iter: 405 22:07:39    -9.391296c -4.47  -4.84c   -2.0000
iter: 406 22:08:57    -9.391296c -3.85  -4.94c   -2.0000
iter: 407 22:10:05    -9.391296c -4.22  -4.25c   -2.0000
iter: 408 22:10:14    -9.391296c -5.00  -4.84c   -2.0000
iter: 409 22:10:23    -9.391296c -5.22  -4.93c   -2.0000
iter: 410 22:11:43    -9.391296c -5.28  -5.40c   -2.0000
iter: 411 22:12:58    -9.391296c -4.08  -5.15c   -2.0000
iter: 412 22:13:08    -9.391291c -2.72  -4.57c   -2.0000
iter: 413 22:13:17    -9.391296c -5.52  -4.68c   -2.0000
iter: 414 22:13:25    -9.391296c -6.39  -5.58c   -2.0000
iter: 415 22:13:35    -9.391296c -5.17  -4.86c   -2.0000
iter: 416 22:13:44    -9.391296c -4.72  -4.91c   -2.0000
iter: 417 22:15:08    -9.391295c -3.60  -4.57c   -2.0000
iter: 418 22:16:29    -9.391296c -5.03  -4.68c   -2.0000
iter: 419 22:17:47    -9.391295c -3.64  -4.51c   -2.0000
iter: 420 22:17:56    -9.391296c -3.96  -4.79c   -2.0000
iter: 421 22:19:14    -9.391296c -4.37  -5.17c   -2.0000
iter: 422 22:19:22    -9.391296c -5.35  -4.98c   -2.0000
iter: 423 22:19:31    -9.391296c -4.61  -4.63c   -2.0000
iter: 424 22:21:11    -9.391291c -3.06  -4.34c   -2.0000
iter: 425 22:22:43    -9.391296c -4.38  -4.17c   -2.0000
iter: 426 22:22:52    -9.391296c -4.43  -5.09c   -2.0000
iter: 427 22:23:00    -9.391296c -5.46  -4.84c   -2.0000
iter: 428 22:24:19    -9.391296c -4.80  -4.85c   -2.0000
iter: 429 22:25:39    -9.391296c -5.64  -4.27c   -2.0000
iter: 430 22:25:48    -9.391296c -4.50  -4.82c   -2.0000
iter: 431 22:27:05    -9.391296c -5.29  -3.90    -2.0000
iter: 432 22:27:14    -9.391296c -5.56  -5.19c   -2.0000
iter: 433 22:28:28    -9.391296c -4.91  -4.40c   -2.0000
iter: 434 22:28:36    -9.391296c -5.13  -4.62c   -2.0000
iter: 435 22:29:56    -9.391296c -4.33  -4.75c   -2.0000
iter: 436 22:31:12    -9.391296c -4.18  -4.19c   -2.0000
iter: 437 22:31:20    -9.391296c -3.88  -4.69c   -2.0000
iter: 438 22:31:29    -9.391296c -5.29  -5.98c   -2.0000
iter: 439 22:31:37    -9.391296c -5.38  -5.10c   -2.0000
iter: 440 22:32:55    -9.391296c -3.98  -5.84c   -2.0000
iter: 441 22:33:04    -9.391296c -4.95  -4.60c   -2.0000
iter: 442 22:34:26    -9.391295c -3.49  -4.65c   -2.0000
iter: 443 22:35:42    -9.391296c -5.70  -4.28c   -2.0000
iter: 444 22:35:51    -9.391296c -4.50  -4.88c   -2.0000
iter: 445 22:35:59    -9.391296c -6.00  -4.90c   -2.0000
iter: 446 22:36:08    -9.391296c -5.25  -4.94c   -2.0000
iter: 447 22:37:40    -9.391293c -3.14  -4.12c   -2.0000
iter: 448 22:39:04    -9.391296c -3.93  -4.59c   -2.0000
iter: 449 22:39:13    -9.391294c -3.16  -5.08c   -2.0000
iter: 450 22:39:22    -9.391296c -5.03  -5.04c   -2.0000
iter: 451 22:39:31    -9.391296c -6.27  -4.94c   -2.0000
iter: 452 22:41:03    -9.391294c -3.48  -3.53    -2.0000
iter: 453 22:42:26    -9.391296c -5.08  -5.89c   -2.0000
iter: 454 22:42:35    -9.391296c -4.68  -5.15c   -2.0000
iter: 455 22:42:43    -9.391296c -4.95  -5.70c   -2.0000
iter: 456 22:42:52    -9.391296c -5.89  -6.20c   -2.0000
iter: 457 22:43:01    -9.391296c -6.03  -5.83c   -2.0000
iter: 458 22:43:09    -9.391296c -5.78  -5.78c   -2.0000
iter: 459 22:43:18    -9.391296c -5.44  -5.59c   -2.0000
iter: 460 22:43:27    -9.391296c -4.27  -5.22c   -2.0000
iter: 461 22:43:36    -9.391296c -6.19  -5.75c   -2.0000
iter: 462 22:43:45    -9.391296c -7.65c -6.17c   -2.0000

Occupied states converged after 3737 KS and 4337 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  22:43:46  -13.795442     2.8e-01
iter:   2  22:43:47  -13.788194     5.5e+01
iter:   3  22:43:47  -13.791366     3.1e+01
iter:   4  22:43:48  -13.803139     7.9e+00
iter:   5  22:43:50  -13.806774     3.6e+00
iter:   6  22:43:51  -13.809691     5.2e+00
iter:   7  22:43:52  -13.802287     3.6e+01
iter:   8  22:43:53  -13.815763     9.2e-01
iter:   9  22:43:54  -13.816444     1.2e+00
iter:  10  22:43:55  -13.817268     1.3e+00
iter:  11  22:43:56  -13.817384     8.8e+00
iter:  12  22:43:57  -13.820876     1.3e+00
iter:  13  22:43:58  -13.822511     7.8e-01
iter:  14  22:43:59  -13.823455     3.0e-01
iter:  15  22:44:00  -13.825307     1.2e+00
iter:  16  22:44:01  -13.818692     2.4e+01
iter:  17  22:44:02  -13.825797     2.3e+00
iter:  18  22:44:03  -13.826598     2.8e-02
iter:  19  22:44:04  -13.826907     6.7e-01
iter:  20  22:44:05  -13.828323     3.7e-01
iter:  21  22:44:06  -13.822710     2.5e+01
iter:  22  22:44:07  -13.830035     1.9e+00
iter:  23  22:44:08  -13.830632     1.8e-02
iter:  24  22:44:09  -13.831296     1.4e-01
iter:  25  22:44:10  -13.833491     6.7e-01
iter:  26  22:44:11  -13.830149     1.8e+01
iter:  27  22:44:12  -13.835512     3.5e-01
iter:  28  22:44:13  -13.835430     1.9e-02
iter:  29  22:44:14  -13.835619     3.2e-01
iter:  30  22:44:15  -13.836748     2.5e-01
iter:  31  22:44:16  -13.835995     1.0e+01
iter:  32  22:44:17  -13.839760     1.4e-01
iter:  33  22:44:18  -13.840024     2.7e-01
iter:  34  22:44:19  -13.840896     3.5e-01
iter:  35  22:44:20  -13.841184     2.2e+00
iter:  36  22:44:21  -13.842591     2.8e-01
iter:  37  22:44:22  -13.843490     7.6e-02
iter:  38  22:44:23  -13.844063     6.3e-01
iter:  39  22:44:24  -13.844153     3.3e+00
iter:  40  22:44:25  -13.845157     1.1e-01
iter:  41  22:44:26  -13.845043     2.0e-01
iter:  42  22:44:27  -13.845039     4.7e-01
iter:  43  22:44:28  -13.843089     7.0e+00
iter:  44  22:44:29  -13.845408     1.9e-01
iter:  45  22:44:30  -13.845532     1.7e-03
iter:  46  22:44:31  -13.845598     1.5e-01
iter:  47  22:44:32  -13.845727     1.6e-01
iter:  48  22:44:33  -13.844376     5.3e+00
iter:  49  22:44:35  -13.846034     9.9e-02
iter:  50  22:44:36  -13.846074     6.6e-03
iter:  51  22:44:37  -13.846076     7.9e-02
iter:  52  22:44:38  -13.845981     2.7e-01
iter:  53  22:44:39  -13.846006     7.3e-02
iter:  54  22:44:40  -13.846002     2.1e-02
iter:  55  22:44:41  -13.845933     2.0e-02
iter:  56  22:44:42  -13.845743     3.7e-01
iter:  57  22:44:43  -13.845785     3.2e-02
iter:  58  22:44:44  -13.845797     1.5e-02
iter:  59  22:44:45  -13.845797     1.1e-02
iter:  60  22:44:46  -13.845768     1.1e-01
iter:  61  22:44:47  -13.845711     2.6e-01
iter:  62  22:44:48  -13.845792     6.9e-03
iter:  63  22:44:49  -13.845788     7.5e-03
iter:  64  22:44:50  -13.845757     4.2e-02
iter:  65  22:44:51  -13.845691     1.0e-01
iter:  66  22:44:52  -13.845546     1.8e-01
iter:  67  22:44:53  -13.845605     2.9e-03
iter:  68  22:44:54  -13.845595     1.6e-02
iter:  69  22:44:55  -13.845548     2.7e-02
iter:  70  22:44:56  -13.845352     5.2e-01
iter:  71  22:44:57  -13.845487     6.5e-03
iter:  72  22:44:58  -13.845494     7.8e-03
iter:  73  22:44:59  -13.845489     2.6e-02
iter:  74  22:45:00  -13.845419     1.4e-01
iter:  75  22:45:01  -13.845456     1.6e-02
iter:  76  22:45:02  -13.845439     3.4e-03
iter:  77  22:45:03  -13.845409     8.9e-03
iter:  78  22:45:04  -13.845259     3.0e-01
iter:  79  22:45:05  -13.845332     9.0e-03
iter:  80  22:45:06  -13.845332     2.2e-03
iter:  81  22:45:07  -13.845322     9.1e-03
iter:  82  22:45:08  -13.845304     2.6e-02
iter:  83  22:45:09  -13.845290     2.3e-02
iter:  84  22:45:10  -13.845288     1.3e-02
iter:  85  22:45:11  -13.845287     1.1e-02
iter:  86  22:45:12  -13.845241     7.2e-02
iter:  87  22:45:13  -13.845235     4.9e-02
iter:  88  22:45:14  -13.845256     2.4e-03
iter:  89  22:45:15  -13.845254     1.9e-03
iter:  90  22:45:16  -13.845244     7.6e-03
iter:  91  22:45:17  -13.845222     4.0e-02
iter:  92  22:45:18  -13.845230     3.0e-03
iter:  93  22:45:19  -13.845228     1.6e-03
iter:  94  22:45:20  -13.845222     5.1e-03
iter:  95  22:45:21  -13.845206     2.7e-02
iter:  96  22:45:22  -13.845207     8.4e-04
iter:  97  22:45:23  -13.845204     3.8e-04

Unoccupied orbitals converged after 97 iterations

Converged after 462 iterations.

Dipole moment: (0.356921, 0.206198, 0.276374) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.469413)
   1 H  ( 0.000000,  0.000000, -0.004857)
   2 H  ( 0.000000,  0.000000, -0.004439)
   3 H  ( 0.000000,  0.000000, -0.005651)

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

Kinetic:        +10.534190
Potential:      -10.599180
External:        +0.000000
XC:             -11.940029
Entropy (-ST):   +0.000000
Local:           +0.236490
SIC:             +2.377232
--------------------------
Free energy:     -9.391296
Extrapolated:    -9.391296

Spin contamination: 0.017555 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -34.58492    1.00000    -36.12391    1.00000
    1    -23.93691    1.00000    -24.27791    1.00000
    2    -23.71448    1.00000    -24.22842    1.00000
    3    -10.79220    0.00000    -21.53753    1.00000
    4     -2.39500    0.00000     -2.78019    1.00000
    5     -0.67858    0.00000     -3.29339    0.00000
    6     -0.27175    0.00000     -1.59481    0.00000
    7      0.22011    0.00000     -1.01815    0.00000
    8      0.43245    0.00000     -0.68283    0.00000
    9      0.45319    0.00000     -0.51519    0.00000
   10      0.60136    0.00000     -0.44228    0.00000
   11      0.70704    0.00000     -0.22862    0.00000
   12      0.77712    0.00000     -0.10432    0.00000
   13      0.83031    0.00000     -0.03213    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    -27.47931    1.00000    2    -27.53161    1.00000
    0    -27.47598    1.00000    0    -27.48195    1.00000
    1    -27.28103    1.00000    4    -27.46925    1.00000
    3    -10.76693    0.00000    3    -23.54005    1.00000
    4     -1.76080    0.00000    5     -3.07827    0.00000
    6     -0.35294    0.00000    1     -2.92511    1.00000
    5     -0.22966    0.00000    6     -1.38751    0.00000
    8     -0.04758    0.00000    7     -1.00063    0.00000
    7      0.23020    0.00000   13     -0.65216    0.00000
   11      0.52966    0.00000    9     -0.61648    0.00000
   12      0.53656    0.00000    8     -0.55765    0.00000
    9      0.55019    0.00000   12     -0.25106    0.00000
   10      0.55168    0.00000   10     -0.24075    0.00000
   13      0.64368    0.00000   11     -0.12721    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.875744 -11.098040  -0.222296    1.000  1.000
band:   1   10.895022 -11.120430  -0.225408    1.000  1.000
band:   2   10.875498 -11.093387  -0.217888    1.000  1.000
---------------------------------------------------------
Total       32.646264 -33.311856  -0.665592


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.984699 -11.269556  -0.284857    1.000  1.000
band:   1    2.119269  -2.527690  -0.408421    1.000  1.000
band:   2   10.839997 -11.119958  -0.279961    1.000  1.000
band:   3   11.148885 -11.602858  -0.453973    1.000  1.000
band:   4   10.826099 -11.110528  -0.284428    1.000  1.000
---------------------------------------------------------
Total       45.918951 -47.630590  -1.711640


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.310     0.310   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.863     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:                                0.123     0.123   0.0% |
 Hartree integrate/restrict:                 0.186     0.186   0.0% |
 Poisson:                                    0.723     0.024   0.0% |
  Communicate from 1D:                       0.128     0.128   0.0% |
  Communicate from 2D:                       0.126     0.126   0.0% |
  Communicate to 1D:                         0.115     0.115   0.0% |
  Communicate to 2D:                         0.099     0.099   0.0% |
  FFT 1D:                                    0.073     0.073   0.0% |
  FFT 2D:                                    0.158     0.158   0.0% |
 XC 3D grid:                                 2.804     2.804   0.0% |
 vbar:                                       0.022     0.022   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               54811.227    22.382   0.0% |
 Apply hamiltonian:                          0.170     0.170   0.0% |
 Direct Minimisation step:               54767.029   407.285   0.7% |
  Get Search Direction:                   3263.340  3263.340   5.9% |-|
  Gradient unoccupied orbitals:             26.716    10.085   0.0% |
   Apply hamiltonian:                       11.891    11.891   0.0% |
   Orthonormalize:                           4.740     0.033   0.0% |
    calc_s_matrix:                           1.125     1.125   0.0% |
    inverse-cholesky:                        0.470     0.470   0.0% |
    projections:                             0.017     0.017   0.0% |
    rotate_psi_s:                            3.094     3.094   0.0% |
  Inner loop:                            51022.410   464.227   0.8% |
   Density:                                  0.853     0.000   0.0% |
    Atomic density matrices:                 0.154     0.154   0.0% |
    Mix:                                     0.600     0.600   0.0% |
    Multipole moments:                       0.027     0.027   0.0% |
    Pseudo density:                          0.071     0.071   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 37956.817    73.742   0.1% |
    KS e/g grid calculations:             3320.017    35.741   0.1% |
     Apply hamiltonian:                   3284.276  3284.276   6.0% |-|
    SIC e/g grid calculations:           34326.408    79.303   0.1% |
     Get Pseudo Potential:               30622.324 30622.324  55.8% |---------------------|
     PAW:                                 3624.781  3624.781   6.6% |--|
    Unitary gradients:                     236.651   236.651   0.4% |
   Hamiltonian:                              8.699     0.003   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.275     0.275   0.0% |
    Hartree integrate/restrict:              0.347     0.347   0.0% |
    New Kinetic Energy:                      0.996     0.996   0.0% |
    Poisson:                                 1.170     0.087   0.0% |
     Communicate from 1D:                    0.163     0.163   0.0% |
     Communicate from 2D:                    0.175     0.175   0.0% |
     Communicate to 1D:                      0.208     0.208   0.0% |
     Communicate to 2D:                      0.164     0.164   0.0% |
     FFT 1D:                                 0.137     0.137   0.0% |
     FFT 2D:                                 0.236     0.236   0.0% |
    XC 3D grid:                              5.892     5.892   0.0% |
    vbar:                                    0.014     0.014   0.0% |
   Unitary matrix:                           2.676     2.676   0.0% |
   Update Kohn-Sham energy:              12589.139     0.332   0.0% |
    Density:                               944.864     0.145   0.0% |
     Atomic density matrices:              112.956   112.956   0.2% |
     Mix:                                  724.640   724.640   1.3% ||
     Multipole moments:                     35.414    35.414   0.1% |
     Pseudo density:                        71.709    71.560   0.1% |
      Symmetrize density:                    0.149     0.149   0.0% |
    Hamiltonian:                         11643.943     9.635   0.0% |
     Atomic:                                 1.307     1.278   0.0% |
      XC Correction:                         0.029     0.029   0.0% |
     Calculate atomic Hamiltonians:          1.373     1.373   0.0% |
     Communicate:                          418.613   418.613   0.8% |
     Hartree integrate/restrict:           392.307   392.307   0.7% |
     New Kinetic Energy:                  1055.973  1055.973   1.9% ||
     Poisson:                             1635.177   110.904   0.2% |
      Communicate from 1D:                 267.235   267.235   0.5% |
      Communicate from 2D:                 270.850   270.850   0.5% |
      Communicate to 1D:                   220.865   220.865   0.4% |
      Communicate to 2D:                   274.774   274.774   0.5% |
      FFT 1D:                              151.627   151.627   0.3% |
      FFT 2D:                              338.920   338.920   0.6% |
     XC 3D grid:                          8095.873  8095.873  14.8% |-----|
     vbar:                                  33.685    33.685   0.1% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           47.279     0.206   0.0% |
   calc_s_matrix:                            8.080     8.080   0.0% |
   inverse-cholesky:                        22.728    22.728   0.0% |
   projections:                              0.163     0.163   0.0% |
   rotate_psi_s:                            16.102    16.102   0.0% |
 Initial Localization:                      11.373    11.373   0.0% |
 Inner loop:                                 7.487     0.411   0.0% |
  Energy and gradients:                      5.255     0.030   0.0% |
   KS e/g grid calculations:                 0.215     0.012   0.0% |
    Apply hamiltonian:                       0.203     0.203   0.0% |
   SIC e/g grid calculations:                4.990     0.038   0.0% |
    Get Pseudo Potential:                    4.102     4.102   0.0% |
    PAW:                                     0.850     0.850   0.0% |
   Unitary gradients:                        0.020     0.020   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.820     0.000   0.0% |
   Density:                                  0.108     0.000   0.0% |
    Atomic density matrices:                 0.011     0.011   0.0% |
    Mix:                                     0.070     0.070   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.027     0.027   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.713     0.002   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.053     0.053   0.0% |
    Hartree integrate/restrict:              0.056     0.056   0.0% |
    New Kinetic Energy:                      0.071     0.071   0.0% |
    Poisson:                                 0.273     0.012   0.0% |
     Communicate from 1D:                    0.049     0.049   0.0% |
     Communicate from 2D:                    0.051     0.051   0.0% |
     Communicate to 1D:                      0.043     0.043   0.0% |
     Communicate to 2D:                      0.037     0.037   0.0% |
     FFT 1D:                                 0.030     0.030   0.0% |
     FFT 2D:                                 0.051     0.051   0.0% |
    XC 3D grid:                              1.246     1.246   0.0% |
    vbar:                                    0.011     0.011   0.0% |
 Orthonormalize:                             0.219     0.000   0.0% |
  Orthonormalize:                            0.219     0.000   0.0% |
   calc_s_matrix:                            0.025     0.025   0.0% |
   inverse-cholesky:                         0.131     0.131   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.062     0.062   0.0% |
 SIC e/g grid calculations:                  2.568     0.030   0.0% |
  Get Pseudo Potential:                      2.097     2.097   0.0% |
  PAW:                                       0.441     0.441   0.0% |
Set symmetry:                                0.013     0.013   0.0% |
Other:                                      49.558    49.558   0.1% |
-------------------------------------------------------------------
Total:                                             54864.974 100.0%

Memory usage: 1.21 GiB
Date: Wed Aug 23 22:45:36 2023
