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

User:   aes38@compute-56
Date:   Wed Aug 23 07:31:08 2023
Arch:   x86_64
Pid:    562766
CWD:    /users/home/aes38/Rydberg/new/water/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/water/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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: -2065.832626  # 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: 132*144*136 grid
  Fine grid: 264*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 264*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: [0, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 317.94 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 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: 3
Number of atomic orbitals: 40
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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: -2065.832626  # 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: 317.94 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 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: 3
Number of atomic orbitals: 40
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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 07:37:40    -1.680325  +0.14  -4.80c   -2.0000
iter:   2 07:39:41    -1.780643  -0.74  -4.61c   -2.0000
iter:   3 07:41:33    -1.793978  -0.47  -4.90c   -2.0000
iter:   4 07:43:30    -1.798689  +0.43  -4.57c   -2.0000
iter:   5 07:44:55    -1.647054  +1.74  -5.16c   -2.0000
iter:   6 07:46:26    -1.812995  -0.38  -4.36c   -2.0000
iter:   7 07:47:40    -1.815334  -1.73  -5.02c   -2.0000
iter:   8 07:49:18    -1.815476c -0.55  -3.21    -2.0000
iter:   9 07:50:32    -1.809497  +0.38  -5.62c   -2.0000
iter:  10 07:51:41    -1.816210  -0.95  -5.81c   -2.0000
iter:  11 07:52:18    -1.816634  -2.13  -5.76c   -2.0000
iter:  12 07:53:41    -1.816644c -1.64  -4.36c   -2.0000
iter:  13 07:55:07    -1.816538c -1.17  -5.43c   -2.0000
iter:  14 07:55:32    -1.816590c -1.29  -6.08c   -2.0000
iter:  15 07:55:40    -1.816747c -3.12  -3.94    -2.0000
iter:  16 07:55:48    -1.816751c -3.73  -4.54c   -2.0000
iter:  17 07:55:56    -1.816749c -2.66  -4.11c   -2.0000
iter:  18 07:56:04    -1.816732c -2.08  -4.28c   -2.0000
iter:  19 07:56:13    -1.816754c -3.52  -4.72c   -2.0000
iter:  20 07:56:21    -1.816756c -4.76  -5.03c   -2.0000
iter:  21 07:56:29    -1.816755c -3.90  -4.84c   -2.0000
iter:  22 07:56:37    -1.816756c -3.91  -4.81c   -2.0000
iter:  23 07:56:45    -1.816753c -2.93  -4.63c   -2.0000
iter:  24 07:56:53    -1.816756c -5.05  -5.00c   -2.0000
iter:  25 07:57:01    -1.816756c -5.88  -5.79c   -2.0000
iter:  26 07:57:09    -1.816756c -4.90  -5.12c   -2.0000
iter:  27 07:57:18    -1.816756c -3.99  -5.20c   -2.0000
iter:  28 07:57:26    -1.816756c -4.98  -5.84c   -2.0000
iter:  29 07:57:34    -1.816756c -6.22  -5.58c   -2.0000
iter:  30 07:57:42    -1.816756c -4.87  -5.26c   -2.0000
iter:  31 07:58:24    -1.816756c -4.58  -6.00c   -2.0000
iter:  32 07:58:32    -1.816756c -5.54  -5.43c   -2.0000
iter:  33 07:58:40    -1.816756c -5.84  -5.28c   -2.0000
iter:  34 07:58:48    -1.816756c -4.67  -5.25c   -2.0000
iter:  35 07:58:56    -1.816756c -5.96  -5.67c   -2.0000
iter:  36 07:59:04    -1.816756c -5.52  -5.49c   -2.0000
iter:  37 07:59:13    -1.816756c -4.91  -5.25c   -2.0000
iter:  38 07:59:56    -1.816756c -4.52  -5.89c   -2.0000
iter:  39 08:00:04    -1.816756c -4.75  -5.05c   -2.0000
iter:  40 08:00:46    -1.816756c -4.14  -5.70c   -2.0000
iter:  41 08:00:55    -1.816756c -4.72  -4.87c   -2.0000
iter:  42 08:02:04    -1.816756c -4.16  -6.19c   -2.0000
iter:  43 08:02:13    -1.816756c -5.01  -4.97c   -2.0000
iter:  44 08:03:25    -1.816756c -4.57  -5.77c   -2.0000
iter:  45 08:03:33    -1.816756c -5.30  -5.02c   -2.0000
iter:  46 08:03:42    -1.816756c -4.88  -4.86c   -2.0000
iter:  47 08:04:26    -1.816756c -4.89  -5.48c   -2.0000
iter:  48 08:04:52    -1.816756c -5.56  -5.73c   -2.0000
iter:  49 08:06:02    -1.816753c -3.60  -4.92c   -2.0000
iter:  50 08:07:04    -1.816756c -5.22  -6.22c   -2.0000
iter:  51 08:07:12    -1.816756c -4.01  -4.91c   -2.0000
iter:  52 08:07:20    -1.816756c -5.55  -5.02c   -2.0000
iter:  53 08:08:22    -1.816756c -5.53  -4.27c   -2.0000
iter:  54 08:08:30    -1.816756c -5.47  -5.19c   -2.0000
iter:  55 08:09:34    -1.816756c -4.23  -5.84c   -2.0000
iter:  56 08:09:43    -1.816756c -4.75  -4.81c   -2.0000
iter:  57 08:10:51    -1.816756c -5.48  -6.37c   -2.0000
iter:  58 08:10:59    -1.816756c -5.55  -4.84c   -2.0000
iter:  59 08:12:07    -1.816755c -3.63  -6.52c   -2.0000
iter:  60 08:12:15    -1.816756c -4.33  -4.65c   -2.0000
iter:  61 08:13:24    -1.816756c -4.68  -6.11c   -2.0000
iter:  62 08:13:32    -1.816756c -5.40  -4.62c   -2.0000
iter:  63 08:14:43    -1.816755c -3.74  -6.36c   -2.0000
iter:  64 08:15:44    -1.816755c -3.68  -4.72c   -2.0000
iter:  65 08:15:53    -1.816756c -4.34  -4.72c   -2.0000
iter:  66 08:16:03    -1.816756c -5.36  -5.25c   -2.0000
iter:  67 08:16:49    -1.816756c -4.76  -5.22c   -2.0000
iter:  68 08:18:00    -1.816756c -4.91  -5.08c   -2.0000
iter:  69 08:18:08    -1.816756c -5.03  -5.17c   -2.0000
iter:  70 08:18:16    -1.816756c -6.15  -5.17c   -2.0000
iter:  71 08:18:25    -1.816756c -6.01  -5.00c   -2.0000
iter:  72 08:19:16    -1.816756c -4.67  -6.28c   -2.0000
iter:  73 08:20:26    -1.816756c -4.39  -5.16c   -2.0000
iter:  74 08:20:34    -1.816755c -3.38  -4.85c   -2.0000
iter:  75 08:20:42    -1.816756c -5.00  -5.62c   -2.0000
iter:  76 08:20:50    -1.816756c -7.11  -5.22c   -2.0000
iter:  77 08:21:38    -1.816756c -4.97  -5.80c   -2.0000
iter:  78 08:22:39    -1.816756c -5.63  -3.76    -2.0000
iter:  79 08:22:48    -1.816756c -5.45  -4.99c   -2.0000
iter:  80 08:22:56    -1.816756c -4.64  -5.04c   -2.0000
iter:  81 08:24:00    -1.816756c -5.16  -6.03c   -2.0000
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iter: 333 11:05:06    -1.816755c -3.76  -4.47c   -2.0000
iter: 334 11:05:14    -1.816753c -2.95  -4.75c   -2.0000
iter: 335 11:05:22    -1.816756c -4.45  -5.10c   -2.0000
iter: 336 11:05:30    -1.816756c -5.58  -5.65c   -2.0000
iter: 337 11:05:39    -1.816756c -4.93  -5.17c   -2.0000
iter: 338 11:05:47    -1.816756c -4.92  -5.28c   -2.0000
iter: 339 11:05:55    -1.816756c -4.02  -5.04c   -2.0000
iter: 340 11:06:03    -1.816756c -5.83  -5.72c   -2.0000
iter: 341 11:06:11    -1.816756c -5.66  -5.81c   -2.0000
iter: 342 11:06:19    -1.816756c -4.92  -5.17c   -2.0000
iter: 343 11:07:12    -1.816756c -4.39  -6.37c   -2.0000
iter: 344 11:07:20    -1.816756c -5.75  -5.49c   -2.0000
iter: 345 11:07:28    -1.816756c -5.90  -5.06c   -2.0000
iter: 346 11:07:36    -1.816756c -4.91  -5.31c   -2.0000
iter: 347 11:08:18    -1.816756c -5.12  -5.70c   -2.0000
iter: 348 11:08:27    -1.816756c -5.79  -5.23c   -2.0000
iter: 349 11:09:28    -1.816756c -4.48  -4.45c   -2.0000
iter: 350 11:09:36    -1.816756c -3.95  -5.23c   -2.0000
iter: 351 11:09:44    -1.816756c -4.86  -5.13c   -2.0000
iter: 352 11:09:52    -1.816756c -6.20  -5.18c   -2.0000
iter: 353 11:10:52    -1.816756c -5.10  -6.41c   -2.0000
iter: 354 11:11:00    -1.816756c -4.65  -5.24c   -2.0000
iter: 355 11:11:08    -1.816756c -4.30  -4.89c   -2.0000
iter: 356 11:11:17    -1.816756c -5.98  -5.49c   -2.0000
iter: 357 11:12:18    -1.816756c -4.72  -4.86c   -2.0000
iter: 358 11:12:26    -1.816756c -4.48  -5.11c   -2.0000
iter: 359 11:12:34    -1.816756c -5.64  -5.22c   -2.0000
iter: 360 11:12:42    -1.816756c -5.47  -5.17c   -2.0000
iter: 361 11:13:51    -1.816756c -4.41  -6.05c   -2.0000
iter: 362 11:13:59    -1.816756c -4.15  -4.90c   -2.0000
iter: 363 11:14:59    -1.816756c -4.89  -3.77    -2.0000
iter: 364 11:15:07    -1.816756c -4.28  -4.83c   -2.0000
iter: 365 11:15:59    -1.816756c -4.25  -5.36c   -2.0000
iter: 366 11:16:50    -1.816756c -5.27  -4.90c   -2.0000
iter: 367 11:16:58    -1.816756c -4.46  -5.47c   -2.0000
iter: 368 11:17:07    -1.816756c -5.26  -5.82c   -2.0000
iter: 369 11:17:15    -1.816756c -4.94  -5.17c   -2.0000
iter: 370 11:18:06    -1.816756c -4.04  -5.38c   -2.0000
iter: 371 11:18:14    -1.816756c -4.83  -5.27c   -2.0000
iter: 372 11:19:05    -1.816756c -4.19  -5.20c   -2.0000
iter: 373 11:20:26    -1.816756c -5.37  -4.94c   -2.0000
iter: 374 11:20:35    -1.816756c -5.80  -5.67c   -2.0000
iter: 375 11:20:43    -1.816756c -6.65  -5.63c   -2.0000
iter: 376 11:20:51    -1.816756c -5.38  -5.58c   -2.0000
iter: 377 11:20:59    -1.816756c -5.58  -5.34c   -2.0000
iter: 378 11:21:07    -1.816756c -4.76  -5.11c   -2.0000
iter: 379 11:21:32    -1.816756c -5.70  -5.26c   -2.0000
iter: 380 11:22:46    -1.816730c -2.02  -5.09c   -2.0000
iter: 381 11:24:20    -1.816756c -4.15  -5.31c   -2.0000
iter: 382 11:24:43    -1.816756c -4.78  -5.49c   -2.0000
iter: 383 11:24:53    -1.816756c -5.84  -5.16c   -2.0000
iter: 384 11:25:01    -1.816756c -5.40  -5.51c   -2.0000
iter: 385 11:25:09    -1.816756c -5.04  -5.65c   -2.0000
iter: 386 11:25:18    -1.816756c -6.07  -5.99c   -2.0000
iter: 387 11:25:26    -1.816756c -6.35  -6.03c   -2.0000
iter: 388 11:25:34    -1.816756c -6.21  -5.86c   -2.0000
iter: 389 11:25:42    -1.816756c -5.42  -5.72c   -2.0000
iter: 390 11:25:50    -1.816756c -6.08  -5.90c   -2.0000
iter: 391 11:25:59    -1.816756c -6.39  -5.53c   -2.0000
iter: 392 11:26:07    -1.816756c -5.54  -5.50c   -2.0000
iter: 393 11:26:15    -1.816756c -5.38  -5.29c   -2.0000
iter: 394 11:26:23    -1.816756c -6.18  -5.24c   -2.0000
iter: 395 11:27:10    -1.816756c -5.49  -5.77c   -2.0000
iter: 396 11:27:19    -1.816756c -4.18  -4.93c   -2.0000
iter: 397 11:28:10    -1.816756c -4.60  -5.03c   -2.0000
iter: 398 11:28:18    -1.816756c -4.81  -4.94c   -2.0000
iter: 399 11:28:26    -1.816756c -4.80  -4.76c   -2.0000
iter: 400 11:29:18    -1.816756c -5.88  -5.19c   -2.0000
iter: 401 11:29:26    -1.816756c -5.53  -4.96c   -2.0000
iter: 402 11:30:26    -1.816756c -3.96  -5.25c   -2.0000
iter: 403 11:30:35    -1.816755c -3.65  -4.65c   -2.0000
iter: 404 11:31:30    -1.816756c -4.50  -5.12c   -2.0000
iter: 405 11:31:38    -1.816756c -5.08  -4.86c   -2.0000
iter: 406 11:32:30    -1.816756c -4.71  -4.98c   -2.0000
iter: 407 11:32:38    -1.816756c -5.32  -4.83c   -2.0000
iter: 408 11:33:47    -1.816756c -4.00  -4.87c   -2.0000
iter: 409 11:33:56    -1.816756c -4.60  -4.89c   -2.0000
iter: 410 11:34:04    -1.816756c -5.82  -4.89c   -2.0000
iter: 411 11:35:05    -1.816756c -5.65  -5.02c   -2.0000
iter: 412 11:35:13    -1.816756c -5.61  -4.96c   -2.0000
iter: 413 11:36:06    -1.816755c -3.75  -5.12c   -2.0000
iter: 414 11:37:01    -1.816756c -4.66  -6.45c   -2.0000
iter: 415 11:37:09    -1.816756c -5.05  -5.21c   -2.0000
iter: 416 11:37:17    -1.816756c -5.78  -5.70c   -2.0000
iter: 417 11:37:26    -1.816756c -5.95  -5.47c   -2.0000
iter: 418 11:37:33    -1.816756c -5.38  -5.72c   -2.0000
iter: 419 11:37:42    -1.816756c -5.53  -5.66c   -2.0000
iter: 420 11:37:50    -1.816756c -4.80  -5.27c   -2.0000
iter: 421 11:37:58    -1.816756c -5.06  -5.61c   -2.0000
iter: 422 11:38:06    -1.816756c -5.76  -6.02c   -2.0000
iter: 423 11:38:14    -1.816756c -6.07  -5.67c   -2.0000
iter: 424 11:38:22    -1.816756c -5.76  -5.62c   -2.0000
iter: 425 11:38:30    -1.816756c -5.02  -5.43c   -2.0000
iter: 426 11:38:38    -1.816756c -6.58  -6.38c   -2.0000
iter: 427 11:38:47    -1.816756c -6.46  -6.31c   -2.0000
iter: 428 11:38:55    -1.816756c -6.05  -5.93c   -2.0000
iter: 429 11:39:03    -1.816756c -5.45  -5.61c   -2.0000
iter: 430 11:39:11    -1.816756c -6.08  -5.60c   -2.0000
iter: 431 11:39:19    -1.816756c -5.62  -5.07c   -2.0000
iter: 432 11:40:27    -1.816756c -4.20  -3.66    -2.0000
iter: 433 11:41:30    -1.816756c -4.69  -5.80c   -2.0000
iter: 434 11:41:38    -1.816756c -4.09  -4.77c   -2.0000
iter: 435 11:41:47    -1.816756c -4.54  -4.81c   -2.0000
iter: 436 11:43:23    -1.816747c -2.69  -4.45c   -2.0000
iter: 437 11:45:02    -1.816756c -4.14  -4.57c   -2.0000
iter: 438 11:45:10    -1.816754c -3.25  -4.54c   -2.0000
iter: 439 11:46:00    -1.816756c -4.25  -4.55c   -2.0000
iter: 440 11:46:56    -1.816738c -2.21  -6.02c   -2.0000
iter: 441 11:48:05    -1.816756c -4.35  -4.98c   -2.0000
iter: 442 11:48:13    -1.816756c -5.86  -5.54c   -2.0000
iter: 443 11:48:21    -1.816756c -5.05  -5.08c   -2.0000
iter: 444 11:49:29    -1.816755c -3.76  -4.76c   -2.0000
iter: 445 11:49:37    -1.816756c -4.81  -4.58c   -2.0000
iter: 446 11:51:02    -1.816751c -2.80  -4.31c   -2.0000
iter: 447 11:52:26    -1.816756c -5.84  -4.39c   -2.0000
iter: 448 11:52:51    -1.816756c -5.38  -5.46c   -2.0000
iter: 449 11:55:57    -1.730652  +1.16  -3.36    -2.0000
iter: 450 11:59:00    -1.816750  -2.75  -4.60c   -2.0000
iter: 451 12:00:41    -1.816717  -1.88  -4.26c   -2.0000
iter: 452 12:02:07    -1.816756c -4.26  -3.75    -2.0000
iter: 453 12:03:19    -1.816756c -5.30  -4.87c   -2.0000
iter: 454 12:04:27    -1.816756c -4.81  -5.28c   -2.0000
iter: 455 12:05:40    -1.816755c -3.71  -3.54    -2.0000
iter: 456 12:06:16    -1.816754c -3.14  -6.13c   -2.0000
iter: 457 12:07:24    -1.816754c -3.34  -6.94c   -2.0000
iter: 458 12:08:34    -1.816754c -3.10  -3.97    -2.0000
iter: 459 12:09:04    -1.816756c -4.43  -5.22c   -2.0000
iter: 460 12:10:13    -1.816756c -4.53  -5.08c   -2.0000
iter: 461 12:10:21    -1.816756c -5.47  -4.91c   -2.0000
iter: 462 12:10:29    -1.816756c -5.40  -5.41c   -2.0000
iter: 463 12:10:37    -1.816756c -5.65  -5.37c   -2.0000
iter: 464 12:10:46    -1.816756c -5.43  -4.99c   -2.0000
iter: 465 12:11:56    -1.816756c -4.86  -6.19c   -2.0000
iter: 466 12:12:55    -1.816756c -4.85  -5.54c   -2.0000
iter: 467 12:13:03    -1.816755c -3.75  -4.82c   -2.0000
iter: 468 12:13:12    -1.816756c -4.91  -5.25c   -2.0000
iter: 469 12:14:20    -1.816756c -5.59  -6.09c   -2.0000
iter: 470 12:14:28    -1.816756c -5.62  -4.94c   -2.0000
iter: 471 12:15:39    -1.816756c -4.25  -5.97c   -2.0000
iter: 472 12:16:43    -1.816756c -4.86  -6.13c   -2.0000
iter: 473 12:16:51    -1.816756c -4.22  -4.98c   -2.0000
iter: 474 12:16:59    -1.816756c -5.48  -5.96c   -2.0000
iter: 475 12:17:07    -1.816756c -6.50  -5.38c   -2.0000
iter: 476 12:17:16    -1.816756c -5.15  -5.04c   -2.0000
iter: 477 12:18:19    -1.816756c -4.34  -6.19c   -2.0000
iter: 478 12:19:19    -1.816756c -4.91  -2.82    -2.0000
iter: 479 12:19:27    -1.816756c -4.72  -4.82c   -2.0000
iter: 480 12:19:35    -1.816756c -5.36  -4.77c   -2.0000
iter: 481 12:20:37    -1.816756c -5.01  -5.47c   -2.0000
iter: 482 12:21:41    -1.816756c -5.21  -5.78c   -2.0000
iter: 483 12:21:49    -1.816755c -3.61  -5.04c   -2.0000
iter: 484 12:21:57    -1.816756c -5.29  -5.39c   -2.0000
iter: 485 12:22:06    -1.816756c -7.42c -5.32c   -2.0000

Occupied states converged after 3362 KS and 4186 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  12:22:06  -16.057707     5.2e+00
iter:   2  12:22:07  -15.488054     1.7e+03
iter:   3  12:22:08  -15.730317     1.0e+03
iter:   4  12:22:09  -16.050734     3.8e+01
iter:   5  12:22:10  -16.061185     1.1e+01
iter:   6  12:22:11  -16.060703     1.9e+01
iter:   7  12:22:12  -15.960069     3.3e+02
iter:   8  12:22:13  -15.818570     7.7e+02
iter:   9  12:22:14  -16.068576     8.7e+00
iter:  10  12:22:15  -16.071053     1.4e+00
iter:  11  12:22:16  -16.062785     2.8e+01
iter:  12  12:22:17  -16.070762     6.8e+00
iter:  13  12:22:18  -16.004158     2.1e+02
iter:  14  12:22:19  -16.073620     1.5e+00
iter:  15  12:22:20  -16.074122     7.3e-02
iter:  16  12:22:21  -16.073283     3.0e+00
iter:  17  12:22:21  -16.072627     5.1e+00
iter:  18  12:22:22  -16.066628     2.4e+01
iter:  19  12:22:23  -16.074466     1.1e-01
iter:  20  12:22:24  -16.074263     7.4e-01
iter:  21  12:22:25  -16.074002     1.6e+00
iter:  22  12:22:26  -16.071535     9.1e+00
iter:  23  12:22:27  -16.074551     3.6e-01
iter:  24  12:22:28  -16.074683     5.0e-02
iter:  25  12:22:29  -16.074611     3.5e-01
iter:  26  12:22:30  -16.073292     4.4e+00
iter:  27  12:22:31  -16.074665     3.3e-01
iter:  28  12:22:32  -16.074750     1.1e-01
iter:  29  12:22:33  -16.074542     7.8e-01
iter:  30  12:22:34  -16.071881     8.6e+00
iter:  31  12:22:35  -16.074644     5.6e-01
iter:  32  12:22:36  -16.074842     6.1e-03
iter:  33  12:22:37  -16.074765     2.6e-01
iter:  34  12:22:38  -16.074625     7.3e-01
iter:  35  12:22:39  -16.071744     9.5e+00
iter:  36  12:22:40  -16.074869     3.2e-02
iter:  37  12:22:41  -16.074874     1.5e-02
iter:  38  12:22:41  -16.074793     2.5e-01
iter:  39  12:22:42  -16.074742     3.9e-01
iter:  40  12:22:43  -16.074721     4.5e-01
iter:  41  12:22:44  -16.074873     9.9e-03
iter:  42  12:22:45  -16.074859     7.3e-02
iter:  43  12:22:46  -16.074848     1.3e-01
iter:  44  12:22:47  -16.074457     1.3e+00
iter:  45  12:22:48  -16.074893     1.2e-02
iter:  46  12:22:49  -16.074895     7.6e-03
iter:  47  12:22:50  -16.074875     6.5e-02
iter:  48  12:22:51  -16.074703     5.8e-01
iter:  49  12:22:52  -16.074889     3.2e-02
iter:  50  12:22:53  -16.074898     1.0e-02
iter:  51  12:22:54  -16.074889     4.2e-02
iter:  52  12:22:55  -16.074866     1.2e-01
iter:  53  12:22:56  -16.074892     5.9e-02
iter:  54  12:22:57  -16.074910     3.8e-03
iter:  55  12:22:58  -16.074907     1.6e-02
iter:  56  12:22:59  -16.074911     9.8e-03
iter:  57  12:23:00  -16.074875     1.2e-01
iter:  58  12:23:01  -16.074916     3.0e-03
iter:  59  12:23:02  -16.074918     6.2e-04
iter:  60  12:23:03  -16.074918     4.1e-03
iter:  61  12:23:04  -16.074889     9.7e-02
iter:  62  12:23:04  -16.074919     3.3e-03
iter:  63  12:23:06  -16.074921     3.4e-04

Unoccupied orbitals converged after 63 iterations

Converged after 485 iterations.

Dipole moment: (0.000005, 0.000105, 0.326468) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.717741)
   1 H  ( 0.000000,  0.000000, -0.002442)
   2 H  ( 0.000000,  0.000000, -0.002446)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:         +7.590174
Potential:       -5.839013
External:        +0.000000
XC:              -7.472458
Entropy (-ST):   +0.000000
Local:           +0.269333
SIC:             +3.635208
--------------------------
Free energy:     -1.816756
Extrapolated:    -1.816756

Spin contamination: 0.020214 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -40.40971    1.00000    -42.59408    1.00000
    1    -26.91321    1.00000    -27.53359    1.00000
    2    -23.42113    1.00000    -24.28873    1.00000
    3    -12.35735    0.00000    -24.14431    1.00000
    4     -2.58800    0.00000     -3.24612    1.00000
    5     -0.49903    0.00000     -3.82664    0.00000
    6      0.14379    0.00000     -0.87387    0.00000
    7      0.36236    0.00000     -0.76163    0.00000
    8      0.49993    0.00000     -0.45029    0.00000
    9      0.60811    0.00000     -0.36034    0.00000
   10      0.77228    0.00000     -0.04057    0.00000
   11      0.81548    0.00000      0.05912    0.00000
   12      0.81734    0.00000      0.07064    0.00000
   13      0.81909    0.00000      0.26480    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    -32.26998    1.00000    1    -32.16585    1.00000
    0    -32.26979    1.00000    3    -32.16569    1.00000
    2    -26.20428    1.00000    0    -27.00214    1.00000
    3    -12.33982    0.00000    4    -27.00171    1.00000
    4     -2.54829    0.00000    5     -3.73510    0.00000
    5      0.11021    0.00000    2     -3.47143    1.00000
   10      0.23528    0.00000    6     -0.87413    0.00000
    6      0.32309    0.00000    7     -0.62318    0.00000
    7      0.44654    0.00000    8     -0.46028    0.00000
   11      0.54478    0.00000   11     -0.26055    0.00000
    8      0.58347    0.00000    9     -0.06714    0.00000
    9      0.64821    0.00000   10     -0.04054    0.00000
   12      0.69462    0.00000   12      0.00878    0.00000
   13      0.69591    0.00000   13      0.13336    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.285254 -12.590296  -0.305042    1.000  1.000
band:   1   12.285245 -12.590283  -0.305038    1.000  1.000
band:   2   12.518755 -12.997997  -0.479242    1.000  1.000
---------------------------------------------------------
Total       37.089255 -38.178576  -1.089321


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.763394 -13.346944  -0.583550    1.000  1.000
band:   1   12.327396 -12.740296  -0.412900    1.000  1.000
band:   2    2.598493  -3.151431  -0.552938    1.000  1.000
band:   3   12.327318 -12.740237  -0.412919    1.000  1.000
band:   4   12.763303 -13.346884  -0.583581    1.000  1.000
---------------------------------------------------------
Total       52.779905 -55.325792  -2.545887


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.071     0.071   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.731     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:                                0.059     0.059   0.0% |
 Hartree integrate/restrict:                 0.061     0.061   0.0% |
 Poisson:                                    0.385     0.022   0.0% |
  Communicate from 1D:                       0.042     0.042   0.0% |
  Communicate from 2D:                       0.057     0.057   0.0% |
  Communicate to 1D:                         0.041     0.041   0.0% |
  Communicate to 2D:                         0.060     0.060   0.0% |
  FFT 1D:                                    0.051     0.051   0.0% |
  FFT 2D:                                    0.112     0.112   0.0% |
 XC 3D grid:                                 1.212     1.212   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.003     0.003   0.0% |
SCF-cycle:                               17506.404     2.316   0.0% |
 Apply hamiltonian:                          0.140     0.140   0.0% |
 Direct Minimisation step:               17491.156    93.686   0.5% |
  Get Search Direction:                    490.225   490.225   2.8% ||
  Gradient unoccupied orbitals:             16.594     5.986   0.0% |
   Apply hamiltonian:                        7.382     7.382   0.0% |
   Orthonormalize:                           3.226     0.023   0.0% |
    calc_s_matrix:                           0.776     0.776   0.0% |
    inverse-cholesky:                        0.324     0.324   0.0% |
    projections:                             0.010     0.010   0.0% |
    rotate_psi_s:                            2.093     2.093   0.0% |
  Inner loop:                            16864.442   317.600   1.8% ||
   Density:                                  0.223     0.000   0.0% |
    Atomic density matrices:                 0.036     0.036   0.0% |
    Mix:                                     0.149     0.149   0.0% |
    Multipole moments:                       0.007     0.007   0.0% |
    Pseudo density:                          0.031     0.031   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 10691.300    71.562   0.4% |
    KS e/g grid calculations:              562.668    28.030   0.2% |
     Apply hamiltonian:                    534.638   534.638   3.0% ||
    SIC e/g grid calculations:            9985.595    78.461   0.4% |
     Get Pseudo Potential:                7961.601  7961.601  45.4% |-----------------|
     PAW:                                 1945.533  1945.533  11.1% |---|
    Unitary gradients:                      71.474    71.474   0.4% |
   Hamiltonian:                              3.403     0.004   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:                             0.117     0.117   0.0% |
    Hartree integrate/restrict:              0.133     0.133   0.0% |
    New Kinetic Energy:                      0.099     0.099   0.0% |
    Poisson:                                 0.636     0.029   0.0% |
     Communicate from 1D:                    0.100     0.100   0.0% |
     Communicate from 2D:                    0.090     0.090   0.0% |
     Communicate to 1D:                      0.093     0.093   0.0% |
     Communicate to 2D:                      0.107     0.107   0.0% |
     FFT 1D:                                 0.056     0.056   0.0% |
     FFT 2D:                                 0.161     0.161   0.0% |
    XC 3D grid:                              2.393     2.393   0.0% |
    vbar:                                    0.020     0.020   0.0% |
   Unitary matrix:                           1.841     1.841   0.0% |
   Update Kohn-Sham energy:               5850.075     0.175   0.0% |
    Density:                               291.405     0.103   0.0% |
     Atomic density matrices:               21.351    21.351   0.1% |
     Mix:                                  222.017   222.017   1.3% ||
     Multipole moments:                      0.605     0.605   0.0% |
     Pseudo density:                        47.329    47.241   0.3% |
      Symmetrize density:                    0.088     0.088   0.0% |
    Hamiltonian:                          5558.496    10.105   0.1% |
     Atomic:                                 0.983     0.967   0.0% |
      XC Correction:                         0.016     0.016   0.0% |
     Calculate atomic Hamiltonians:          1.134     1.134   0.0% |
     Communicate:                          210.403   210.403   1.2% |
     Hartree integrate/restrict:           202.649   202.649   1.2% |
     New Kinetic Energy:                   155.315   155.315   0.9% |
     Poisson:                              904.514    40.721   0.2% |
      Communicate from 1D:                 143.029   143.029   0.8% |
      Communicate from 2D:                 140.773   140.773   0.8% |
      Communicate to 1D:                   125.173   125.173   0.7% |
      Communicate to 2D:                   136.705   136.705   0.8% |
      FFT 1D:                               97.703    97.703   0.6% |
      FFT 2D:                              220.409   220.409   1.3% ||
     XC 3D grid:                          4046.354  4046.354  23.1% |--------|
     vbar:                                  27.038    27.038   0.2% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           26.208     0.204   0.0% |
   calc_s_matrix:                            6.181     6.181   0.0% |
   inverse-cholesky:                         3.055     3.055   0.0% |
   projections:                              0.095     0.095   0.0% |
   rotate_psi_s:                            16.673    16.673   0.1% |
 Initial Localization:                       3.248     3.248   0.0% |
 Inner loop:                                 7.076     0.353   0.0% |
  Energy and gradients:                      5.056     0.023   0.0% |
   KS e/g grid calculations:                 0.171     0.007   0.0% |
    Apply hamiltonian:                       0.163     0.163   0.0% |
   SIC e/g grid calculations:                4.834     0.035   0.0% |
    Get Pseudo Potential:                    3.883     3.883   0.0% |
    PAW:                                     0.917     0.917   0.0% |
   Unitary gradients:                        0.028     0.028   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.667     0.000   0.0% |
   Density:                                  0.080     0.000   0.0% |
    Atomic density matrices:                 0.009     0.009   0.0% |
    Mix:                                     0.058     0.058   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.013     0.013   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.587     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:                             0.066     0.066   0.0% |
    Hartree integrate/restrict:              0.051     0.051   0.0% |
    New Kinetic Energy:                      0.042     0.042   0.0% |
    Poisson:                                 0.257     0.011   0.0% |
     Communicate from 1D:                    0.046     0.046   0.0% |
     Communicate from 2D:                    0.038     0.038   0.0% |
     Communicate to 1D:                      0.040     0.040   0.0% |
     Communicate to 2D:                      0.037     0.037   0.0% |
     FFT 1D:                                 0.025     0.025   0.0% |
     FFT 2D:                                 0.059     0.059   0.0% |
    XC 3D grid:                              1.159     1.159   0.0% |
    vbar:                                    0.010     0.010   0.0% |
 Orthonormalize:                             0.059     0.000   0.0% |
  Orthonormalize:                            0.059     0.001   0.0% |
   calc_s_matrix:                            0.012     0.012   0.0% |
   inverse-cholesky:                         0.015     0.015   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.031     0.031   0.0% |
 SIC e/g grid calculations:                  2.409     0.030   0.0% |
  Get Pseudo Potential:                      1.909     1.909   0.0% |
  PAW:                                       0.470     0.470   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      21.207    21.207   0.1% |
-------------------------------------------------------------------
Total:                                             17529.416 100.0%

Memory usage: 1.11 GiB
Date: Wed Aug 23 12:23:17 2023
