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

User:   aes38@compute-83
Date:   Fri Aug 25 14:15:29 2023
Arch:   x86_64
Pid:    782088
CWD:    /users/home/aes38/Rydberg/new/water/sicfromlcao/firstext
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/complex/fd/ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  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 

Occupation numbers: # Uniform distribution of occupation numbers 

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

Densities:
  Coarse grid: 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: 326.08 MiB
  Calculator: 149.84 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: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 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:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: True,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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

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

Initialize ...

species:
  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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 779.73 MiB
  Calculator: 149.84 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: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:55:17    -4.244407  +0.98  -2.91    -0.0000
iter:   2 15:05:55    -4.405779  +0.64  -4.84c   -0.0000
iter:   3 15:12:57    -4.476554  -0.12  -5.17c   -0.0000
iter:   4 15:18:58    -4.496987  -0.70  -5.00c   +0.0000
iter:   5 15:23:55    -4.504159  -0.75  -5.44c   -0.0000
iter:   6 15:28:22    -4.502193  +0.07  -4.92c   -0.0000
iter:   7 15:32:40    -4.504527c -0.20  -5.15c   -0.0000
iter:   8 15:36:08    -4.506720  -1.08  -5.06c   -0.0000
iter:   9 15:38:50    -4.507210c -1.54  -5.36c   -0.0000
iter:  10 15:41:59    -4.506987c -0.84  -5.04c   -0.0000
iter:  11 15:44:09    -4.507416c -2.06  -5.46c   +0.0000
iter:  12 15:46:03    -4.507442c -2.23  -4.51c   +0.0000
iter:  13 15:47:22    -4.507435c -1.91  -4.99c   +0.0000
iter:  14 15:48:50    -4.507431c -1.80  -5.66c   +0.0000
iter:  15 15:49:26    -4.507476c -3.12  -4.31c   +0.0000
iter:  16 15:50:02    -4.507479c -4.01  -4.70c   +0.0000
iter:  17 15:51:18    -4.507479c -3.56  -5.32c   +0.0000
iter:  18 15:51:53    -4.507479c -3.21  -4.55c   +0.0000
iter:  19 15:53:09    -4.507479c -3.22  -5.47c   +0.0000
iter:  20 15:53:45    -4.507480c -5.05  -4.95c   +0.0000
iter:  21 15:54:21    -4.507480c -5.62  -5.67c   +0.0000
iter:  22 15:55:22    -4.507480c -4.95  -5.65c   +0.0000
iter:  23 15:55:57    -4.507480c -4.62  -5.21c   +0.0000
iter:  24 15:56:32    -4.507480c -4.92  -5.56c   +0.0000
iter:  25 15:57:08    -4.507481c -5.67  -5.70c   +0.0000
iter:  26 15:57:44    -4.507481c -5.69  -5.76c   +0.0000
iter:  27 15:58:19    -4.507481c -5.34  -5.54c   +0.0000
iter:  28 15:58:55    -4.507481c -5.84  -5.63c   +0.0000
iter:  29 16:00:09    -4.507481c -5.60  -5.65c   +0.0000
iter:  30 16:00:44    -4.507480c -4.79  -5.65c   +0.0000
iter:  31 16:01:20    -4.507481c -6.25c -5.73c   +0.0000

Occupied states converged after 313 KS and 505 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:01:27  -13.287796     1.6e+01
iter:   2  16:01:35  -13.299192     1.2e+01
iter:   3  16:01:45  -13.312104     9.8e+00
iter:   4  16:01:54  -13.313274     2.0e+01
iter:   5  16:02:04  -13.233384     2.4e+02
iter:   6  16:02:13  -13.252425     2.1e+02
iter:   7  16:02:22  -13.312726     4.5e+01
iter:   8  16:02:31  -13.238587     2.3e+02
iter:   9  16:02:40  -13.222618     2.6e+02
iter:  10  16:02:49  -13.297371     8.7e+01
iter:  11  16:02:59  -13.178822     4.1e+02
iter:  12  16:03:08  -13.270958     1.6e+02
iter:  13  16:03:18  -13.227397     2.9e+02
iter:  14  16:03:27  -13.228660     2.7e+02
iter:  15  16:03:37  -13.252753     2.2e+02
iter:  16  16:03:46  -13.264388     1.9e+02
iter:  17  16:03:56  -13.199029     3.7e+02
iter:  18  16:04:05  -13.278477     1.5e+02
iter:  19  16:04:14  -12.976027     1.0e+03
iter:  20  16:04:23  -13.124786     5.9e+02
iter:  21  16:04:33  -12.276902     3.0e+03
iter:  22  16:04:42  -12.336737     2.8e+03
iter:  23  16:04:52  -12.562176     2.2e+03
iter:  24  16:05:01  -12.727001     1.7e+03
iter:  25  16:05:10  -12.349607     2.8e+03
iter:  26  16:05:20  -12.935559     1.1e+03
iter:  27  16:05:29  -12.965574     1.1e+03
iter:  28  16:05:39  -12.347649     2.9e+03
iter:  29  16:05:49  -12.724789     1.8e+03
iter:  30  16:05:58  -13.101444     6.7e+02
iter:  31  16:06:07  -13.151021     4.9e+02
iter:  32  16:06:16  -13.318696     2.7e+01
iter:  33  16:06:26  -13.167665     4.7e+02
iter:  34  16:06:35  -12.948072     1.0e+03
iter:  35  16:06:44  -13.291755     9.7e+01
iter:  36  16:06:53  -13.210171     3.1e+02
iter:  37  16:07:03  -13.252615     1.9e+02
iter:  38  16:07:12  -11.920321     4.1e+03
iter:  39  16:07:22  -13.309396     5.0e+01
iter:  40  16:07:31  -13.323902     9.0e+00
iter:  41  16:07:41  -13.314349     3.5e+01
iter:  42  16:07:50  -13.317340     1.6e+01
iter:  43  16:07:59  -13.248696     2.1e+02
iter:  44  16:08:08  -13.322768     7.3e+00
iter:  45  16:08:18  -13.325201     1.6e+00
iter:  46  16:08:28  -13.322199     7.4e+00
iter:  47  16:08:37  -13.298109     7.8e+01
iter:  48  16:08:47  -13.322932     4.9e+00
iter:  49  16:08:56  -13.325013     1.2e+00
iter:  50  16:09:05  -13.323480     4.0e+00
iter:  51  16:09:14  -13.317365     2.0e+01
iter:  52  16:09:24  -13.321999     7.7e+00
iter:  53  16:09:33  -13.323873     2.8e+00
iter:  54  16:09:42  -13.319345     1.6e+01
iter:  55  16:09:51  -13.324120     2.8e+00
iter:  56  16:10:00  -13.324866     8.4e-01
iter:  57  16:10:10  -13.324623     1.3e+00
iter:  58  16:10:20  -13.316230     2.6e+01
iter:  59  16:10:29  -13.324573     1.3e+00
iter:  60  16:10:39  -13.324994     2.5e-01
iter:  61  16:10:48  -13.324734     7.1e-01
iter:  62  16:10:57  -13.320596     1.3e+01
iter:  63  16:11:07  -13.324097     2.5e+00
iter:  64  16:11:17  -13.324842     2.7e-01
iter:  65  16:11:26  -13.324458     1.3e+00
iter:  66  16:11:35  -13.322745     5.7e+00
iter:  67  16:11:45  -13.322612     5.9e+00
iter:  68  16:11:54  -13.324418     7.9e-01
iter:  69  16:12:04  -13.324621     5.0e-01
iter:  70  16:12:13  -13.322164     7.6e+00
iter:  71  16:12:22  -13.322964     4.3e+00
iter:  72  16:12:32  -13.324375     7.0e-01
iter:  73  16:12:41  -13.324517     5.0e-01
iter:  74  16:12:52  -13.324455     8.2e-01
iter:  75  16:13:01  -13.318365     1.8e+01
iter:  76  16:13:11  -13.324323     9.5e-01
iter:  77  16:13:20  -13.324662     5.0e-02
iter:  78  16:13:30  -13.324288     1.1e+00
iter:  79  16:13:39  -13.324145     1.5e+00
iter:  80  16:13:49  -13.314434     3.1e+01
iter:  81  16:13:59  -13.324500     2.7e-01
iter:  82  16:14:08  -13.324604     2.5e-02
iter:  83  16:14:17  -13.324420     6.1e-01
iter:  84  16:14:27  -13.324137     1.4e+00
iter:  85  16:14:36  -13.324462     3.3e-01
iter:  86  16:14:45  -13.324562     3.3e-02
iter:  87  16:14:55  -13.324400     4.2e-01
iter:  88  16:15:05  -13.324370     5.4e-01
iter:  89  16:15:14  -13.324539     1.5e-01
iter:  90  16:15:24  -13.324566     7.4e-02
iter:  91  16:15:33  -13.324544     1.2e-01
iter:  92  16:15:42  -13.324567     3.4e-02
iter:  93  16:15:52  -13.324106     1.3e+00
iter:  94  16:16:01  -13.324533     1.1e-01
iter:  95  16:16:10  -13.324559     3.9e-02
iter:  96  16:16:20  -13.324561     2.2e-02
iter:  97  16:16:29  -13.324302     8.4e-01
iter:  98  16:16:39  -13.324550     9.1e-02
iter:  99  16:16:48  -13.324573     1.4e-02
iter: 100  16:16:57  -13.324557     4.8e-02
iter: 101  16:17:07  -13.324449     3.8e-01
iter: 102  16:17:16  -13.324532     1.2e-01
iter: 103  16:17:26  -13.324573     9.9e-03
iter: 104  16:17:36  -13.324569     3.1e-02
iter: 105  16:17:45  -13.324568     3.1e-02
iter: 106  16:17:54  -13.324432     4.4e-01
iter: 107  16:18:03  -13.324578     1.3e-02
iter: 108  16:18:13  -13.324583     5.1e-03
iter: 109  16:18:23  -13.324576     2.4e-02
iter: 110  16:18:33  -13.324535     1.4e-01
iter: 111  16:18:42  -13.324574     3.2e-02
iter: 112  16:18:52  -13.324585     6.5e-03
iter: 113  16:19:01  -13.324584     1.0e-02
iter: 114  16:19:11  -13.324191     1.2e+00
iter: 115  16:19:21  -13.324585     1.0e-02
iter: 116  16:19:31  -13.324588     1.2e-03
iter: 117  16:19:40  -13.324586     8.5e-03
iter: 118  16:19:50  -13.324584     1.4e-02
iter: 119  16:19:59  -13.324518     1.9e-01
iter: 120  16:20:08  -13.324585     4.2e-03
iter: 121  16:20:18  -13.324588     8.3e-04
iter: 122  16:20:27  -13.324587     6.9e-03
iter: 123  16:20:36  -13.324567     6.4e-02
iter: 124  16:20:45  -13.324584     9.8e-03
iter: 125  16:20:55  -13.324587     3.1e-03
iter: 126  16:21:04  -13.324586     9.7e-03
iter: 127  16:21:14  -13.324569     6.0e-02
iter: 128  16:21:23  -13.324588     6.1e-03
iter: 129  16:21:33  -13.324590     2.4e-03
iter: 130  16:21:42  -13.324588     6.7e-03
iter: 131  16:21:51  -13.324545     1.3e-01
iter: 132  16:22:01  -13.324583     1.7e-02
iter: 133  16:22:10  -13.324587     4.4e-03
iter: 134  16:22:20  -13.324580     1.9e-02
iter: 135  16:22:29  -13.324564     5.6e-02
iter: 136  16:22:39  -13.324514     1.9e-01
iter: 137  16:22:48  -13.324573     1.5e-02
iter: 138  16:22:58  -13.324571     4.3e-02
iter: 139  16:23:07  -13.324228     8.0e-01
iter: 140  16:23:17  -13.321707     4.5e+00
iter: 141  16:23:26  -13.314969     1.3e+01
iter: 142  16:23:36  -13.319503     5.0e+00
iter: 143  16:23:45  -13.321512     2.0e+00
iter: 144  16:23:55  -13.307833     4.5e+01
iter: 145  16:24:04  -13.278971     1.2e+02
iter: 146  16:24:14  -13.267458     1.4e+02
iter: 147  16:24:24  -13.311587     1.1e+01
iter: 148  16:24:33  -13.307281     1.8e+01
iter: 149  16:24:43  -12.986247     9.5e+02
iter: 150  16:24:52  -13.295968     3.6e+01
iter: 151  16:25:01  -13.307455     2.6e+01
iter: 152  16:25:10  -13.317403     1.2e+01
iter: 153  16:25:19  -13.238630     2.4e+02
iter: 154  16:25:28  -13.309759     3.2e+01
iter: 155  16:25:37  -13.316335     8.2e+00
iter: 156  16:25:47  -13.313377     1.8e+01
iter: 157  16:25:56  -13.018741     8.3e+02
iter: 158  16:26:06  -13.312354     2.1e+01
iter: 159  16:26:15  -13.320564     1.6e+00
iter: 160  16:26:24  -13.318659     2.5e+00
iter: 161  16:26:33  -13.229992     2.6e+02
iter: 162  16:26:42  -13.316246     6.8e+00
iter: 163  16:26:52  -13.318261     2.2e+00
iter: 164  16:27:01  -13.314949     9.0e+00
iter: 165  16:27:11  -13.267941     1.4e+02
iter: 166  16:27:20  -13.317391     2.3e+00
iter: 167  16:27:30  -13.318421     1.0e-01
iter: 168  16:27:39  -13.317309     2.9e+00
iter: 169  16:27:48  -13.316474     4.2e+00
iter: 170  16:27:58  -13.294778     6.6e+01
iter: 171  16:28:07  -13.317083     5.9e-01
iter: 172  16:28:16  -13.317344     9.4e-01
iter: 173  16:28:26  -13.315621     5.1e+00
iter: 174  16:28:35  -13.313575     9.0e+00
iter: 175  16:28:45  -13.306481     2.7e+01
iter: 176  16:28:54  -13.316356     5.0e-01
iter: 177  16:29:04  -13.316514     1.2e+00
iter: 178  16:29:13  -13.315526     3.6e+00
iter: 179  16:29:22  -13.308329     2.2e+01
iter: 180  16:29:31  -13.314776     2.2e+00
iter: 181  16:29:41  -13.315617     8.2e-01
iter: 182  16:29:50  -13.314484     4.5e+00
iter: 183  16:30:00  -13.290287     7.2e+01
iter: 184  16:30:09  -13.313930     3.6e+00
iter: 185  16:30:18  -13.315186     3.1e-01
iter: 186  16:30:27  -13.313641     4.3e+00
iter: 187  16:30:37  -13.313554     4.5e+00
iter: 188  16:30:45  -13.283386     9.4e+01
iter: 189  16:30:55  -13.314407     9.7e-01
iter: 190  16:31:04  -13.314811     1.6e-01
iter: 191  16:31:14  -13.314180     2.1e+00
iter: 192  16:31:23  -13.314254     1.8e+00
iter: 193  16:31:32  -13.306013     2.5e+01
iter: 194  16:31:42  -13.314565     2.2e-01
iter: 195  16:31:51  -13.314628     1.6e-01
iter: 196  16:32:00  -13.313864     2.3e+00
iter: 197  16:32:09  -13.313402     3.2e+00
iter: 198  16:32:19  -13.314179     6.8e-01
iter: 199  16:32:28  -13.314324     1.5e-01
iter: 200  16:32:37  -13.313605     1.6e+00
iter: 201  16:32:46  -13.312974     3.1e+00
iter: 202  16:32:56  -13.313652     1.4e+00
iter: 203  16:33:05  -13.314032     2.3e-01
iter: 204  16:33:14  -13.313877     5.7e-01
iter: 205  16:33:24  -13.312931     3.0e+00
iter: 206  16:33:33  -13.313621     9.8e-01
iter: 207  16:33:42  -13.313801     6.9e-01
iter: 208  16:33:51  -13.314003     2.0e-01
iter: 209  16:34:01  -13.313298     2.4e+00
iter: 210  16:34:10  -13.314004     2.8e-01
iter: 211  16:34:19  -13.314079     2.9e-02
iter: 212  16:34:29  -13.314036     1.2e-01
iter: 213  16:34:39  -13.313428     1.7e+00
iter: 214  16:34:48  -13.313889     3.5e-01
iter: 215  16:34:58  -13.313991     6.0e-02
iter: 216  16:35:07  -13.313927     2.6e-01
iter: 217  16:35:16  -13.313798     6.5e-01
iter: 218  16:35:26  -13.311514     7.2e+00
iter: 219  16:35:35  -13.313984     5.0e-02
iter: 220  16:35:44  -13.314013     4.2e-02
iter: 221  16:35:53  -13.313954     3.0e-01
iter: 222  16:36:03  -13.313196     2.5e+00
iter: 223  16:36:12  -13.313984     1.4e-01
iter: 224  16:36:22  -13.314022     2.4e-02
iter: 225  16:36:31  -13.313953     2.0e-01
iter: 226  16:36:41  -13.313962     1.5e-01
iter: 227  16:36:51  -13.313169     2.5e+00
iter: 228  16:37:00  -13.314003     7.1e-03
iter: 229  16:37:09  -13.314007     1.2e-02
iter: 230  16:37:19  -13.313979     1.0e-01
iter: 231  16:37:28  -13.313966     1.2e-01
iter: 232  16:37:38  -13.313975     5.2e-02
iter: 233  16:37:47  -13.313982     1.2e-02
iter: 234  16:37:57  -13.313939     6.9e-02
iter: 235  16:38:07  -13.313828     3.7e-01
iter: 236  16:38:17  -13.313950     5.5e-02
iter: 237  16:38:26  -13.313968     1.9e-02
iter: 238  16:38:35  -13.313952     5.2e-02
iter: 239  16:38:44  -13.313445     1.6e+00
iter: 240  16:38:54  -13.313887     1.8e-01
iter: 241  16:39:04  -13.313915     8.4e-02
iter: 242  16:39:13  -13.313814     3.4e-01
iter: 243  16:39:22  -13.313520     1.1e+00
iter: 244  16:39:31  -13.313533     7.4e-01
iter: 245  16:39:40  -13.313641     2.3e-01
iter: 246  16:39:50  -13.313472     5.5e-01
iter: 247  16:39:59  -13.311997     4.5e+00
iter: 248  16:40:09  -13.311138     5.5e+00
iter: 249  16:40:18  -13.304730     2.3e+01
iter: 250  16:40:28  -13.309760     8.4e+00
iter: 251  16:40:37  -13.310202     5.6e+00
iter: 252  16:40:47  -13.309868     5.5e+00
iter: 253  16:40:56  -13.221622     2.7e+02
iter: 254  16:41:06  -13.308138     6.2e+00
iter: 255  16:41:15  -13.310027     1.5e+00
iter: 256  16:41:24  -13.308219     6.3e+00
iter: 257  16:41:34  -13.269906     1.2e+02
iter: 258  16:41:43  -13.306685     1.1e+01
iter: 259  16:41:52  -13.310279     2.1e-01
iter: 260  16:42:02  -13.309398     1.6e+00
iter: 261  16:42:11  -13.270415     1.2e+02
iter: 262  16:42:21  -13.301646     2.4e+01
iter: 263  16:42:30  -13.306363     4.7e+00
iter: 264  16:42:40  -13.303487     1.3e+01
iter: 265  16:42:50  -13.264323     1.3e+02
iter: 266  16:42:59  -13.307886     2.3e+00
iter: 267  16:43:08  -13.308550     2.9e-01
iter: 268  16:43:18  -13.305048     7.0e+00
iter: 269  16:43:28  -13.242252     2.0e+02
iter: 270  16:43:37  -13.303659     1.2e+01
iter: 271  16:43:47  -13.307805     3.8e-01
iter: 272  16:43:56  -13.304805     9.4e+00
iter: 273  16:44:06  -13.303800     1.1e+01
iter: 274  16:44:16  -13.268214     1.1e+02
iter: 275  16:44:25  -13.305240     3.3e+00
iter: 276  16:44:34  -13.306708     4.9e-01
iter: 277  16:44:44  -13.306044     3.3e+00
iter: 278  16:44:54  -13.305269     3.6e+00
iter: 279  16:45:03  -13.216174     2.7e+02
iter: 280  16:45:13  -13.304463     4.8e+00
iter: 281  16:45:22  -13.306041     7.8e-01
iter: 282  16:45:31  -13.304559     5.0e+00
iter: 283  16:45:41  -13.304125     4.3e+00
iter: 284  16:45:51  -13.244539     1.9e+02
iter: 285  16:46:00  -13.304632     3.2e+00
iter: 286  16:46:09  -13.305850     2.6e-01
iter: 287  16:46:18  -13.305513     6.3e-01
iter: 288  16:46:28  -13.303160     7.0e+00
iter: 289  16:46:37  -13.304885     1.5e+00
iter: 290  16:46:46  -13.305653     4.9e-02
iter: 291  16:46:55  -13.305040     1.6e+00
iter: 292  16:47:05  -13.300369     1.4e+01
iter: 293  16:47:14  -13.305140     4.1e-01
iter: 294  16:47:24  -13.305335     3.5e-01
iter: 295  16:47:33  -13.305375     6.6e-01
iter: 296  16:47:43  -13.304729     2.5e+00
iter: 297  16:47:52  -13.305131     5.8e-01
iter: 298  16:48:02  -13.305407     1.2e-01
iter: 299  16:48:11  -13.305495     1.4e-01
iter: 300  16:48:20  -13.305193     1.1e+00
iter: 301  16:48:30  -13.305263     5.7e-01
iter: 302  16:48:39  -13.305341     1.2e-01
iter: 303  16:48:48  -13.303777     4.8e+00
iter: 304  16:48:58  -13.305133     8.5e-01
iter: 305  16:49:07  -13.305417     4.6e-02
iter: 306  16:49:16  -13.305399     5.9e-02
iter: 307  16:49:26  -13.305271     3.9e-01
iter: 308  16:49:35  -13.303598     5.4e+00
iter: 309  16:49:44  -13.305334     1.8e-01
iter: 310  16:49:54  -13.305385     1.2e-02
iter: 311  16:50:04  -13.305255     2.6e-01
iter: 312  16:50:13  -13.305224     2.9e-01
iter: 313  16:50:23  -13.302385     8.8e+00
iter: 314  16:50:32  -13.305309     1.6e-02
iter: 315  16:50:42  -13.305317     1.9e-03
iter: 316  16:50:51  -13.305271     9.9e-02
iter: 317  16:51:01  -13.305073     6.5e-01
iter: 318  16:51:10  -13.305278     4.8e-02
iter: 319  16:51:20  -13.305297     3.6e-03
iter: 320  16:51:29  -13.305282     4.4e-02
iter: 321  16:51:38  -13.305277     4.0e-02
iter: 322  16:51:48  -13.304249     3.1e+00
iter: 323  16:51:57  -13.305267     3.0e-02
iter: 324  16:52:06  -13.305277     5.2e-03
iter: 325  16:52:16  -13.305264     3.4e-02
iter: 326  16:52:26  -13.305260     2.9e-02
iter: 327  16:52:35  -13.305002     7.3e-01
iter: 328  16:52:44  -13.305257     9.3e-03
iter: 329  16:52:54  -13.305262     8.4e-03
iter: 330  16:53:03  -13.305233     7.2e-02
iter: 331  16:53:13  -13.305174     2.1e-01
iter: 332  16:53:22  -13.305214     4.9e-02
iter: 333  16:53:32  -13.305237     4.4e-03

Unoccupied orbitals did not converge after 333 iterations

Converged after 31 iterations.

Dipole moment: (0.000002, -0.000003, 0.427748) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.617481)
   1 H  ( 0.000000,  0.000000,  0.019786)
   2 H  ( 0.000000,  0.000000,  0.019785)

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

Kinetic:        +10.573309
Potential:       -9.779885
External:        +0.000000
XC:              -8.056237
Entropy (-ST):   +0.000000
Local:           +0.290039
SIC:             +2.465294
--------------------------
Free energy:     -4.507481
Extrapolated:    -4.507481

Spin contamination: 0.941323 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -38.63101    1.00000    -39.62013    1.00000
    1    -25.81258    1.00000    -25.95981    1.00000
    2    -21.57538    1.00000    -22.51076    1.00000
    3     -5.00702    1.00000    -22.45418    1.00000
    4    -11.24878    0.00000     -2.08917    0.00000
    5     -1.35753    0.00000     -0.12458    0.00000
    6     -0.53391    0.00000      0.23106    0.00000
    7     -0.52991    0.00000      0.31861    0.00000
    8     -0.12302    0.00000      0.50884    0.00000
    9      0.11891    0.00000      0.58543    0.00000
   10      0.32402    0.00000      0.77074    0.00000
   11      0.33902    0.00000      0.78191    0.00000
   12      0.40319    0.00000      0.80423    0.00000
   13      0.41497    0.00000      0.87973    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    -30.88672    1.00000    1    -30.31901    1.00000
    0    -30.88598    1.00000    0    -30.31886    1.00000
    3    -23.83872    1.00000    2    -24.95360    1.00000
    4    -11.23390    0.00000    3    -24.95342    1.00000
    2     -5.41458    1.00000    4     -2.07133    0.00000
    5     -1.33771    0.00000    5     -0.11338    0.00000
    7     -0.53624    0.00000    7      0.31877    0.00000
    6     -0.23221    0.00000   13      0.47785    0.00000
    9     -0.21343    0.00000    6      0.56964    0.00000
    8      0.12434    0.00000    8      0.60105    0.00000
   11      0.28223    0.00000    9      0.64383    0.00000
   13      0.28876    0.00000   11      0.71474    0.00000
   10      0.32730    0.00000   10      0.75490    0.00000
   12      0.33781    0.00000   12      0.77071    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.928314 -12.235310  -0.306996    1.000  1.000
band:   1   11.928429 -12.235429  -0.307000    1.000  1.000
band:   2    3.251850  -3.549435  -0.297585    1.000  1.000
band:   3   11.200578 -11.632902  -0.432323    1.000  1.000
---------------------------------------------------------
Total       38.309171 -39.653076  -1.343905


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.491351 -11.719293  -0.227942    1.000  1.000
band:   1   11.491387 -11.719328  -0.227941    1.000  1.000
band:   2   11.211491 -11.544241  -0.332750    1.000  1.000
band:   3   11.211403 -11.544159  -0.332757    1.000  1.000
---------------------------------------------------------
Total       45.405632 -46.527022  -1.121389


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.316     0.316   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.922     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:                                0.068     0.068   0.0% |
 Hartree integrate/restrict:                 0.092     0.092   0.0% |
 Poisson:                                    0.295     0.017   0.0% |
  Communicate from 1D:                       0.049     0.049   0.0% |
  Communicate from 2D:                       0.041     0.041   0.0% |
  Communicate to 1D:                         0.044     0.044   0.0% |
  Communicate to 2D:                         0.048     0.048   0.0% |
  FFT 1D:                                    0.029     0.029   0.0% |
  FFT 2D:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 1.449     1.449   0.0% |
 vbar:                                       0.012     0.012   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                9299.249     3.598   0.0% |
 Apply hamiltonian:                          1.129     1.129   0.0% |
 Direct Minimisation step:                9263.368   259.521   2.7% ||
  Get Search Direction:                   2819.319  2819.319  29.6% |-----------|
  Gradient unoccupied orbitals:            438.042   112.886   1.2% |
   Apply hamiltonian:                      260.526   260.526   2.7% ||
   Orthonormalize:                          64.630     0.161   0.0% |
    calc_s_matrix:                          10.560    10.560   0.1% |
    inverse-cholesky:                       27.248    27.248   0.3% |
    projections:                             0.084     0.084   0.0% |
    rotate_psi_s:                           26.577    26.577   0.3% |
  Inner loop:                             5739.422    77.692   0.8% |
   Density:                                  0.380     0.000   0.0% |
    Atomic density matrices:                 0.081     0.081   0.0% |
    Mix:                                     0.263     0.263   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.036     0.036   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  4566.661    19.788   0.2% |
    KS e/g grid calculations:              346.100     8.703   0.1% |
     Apply hamiltonian:                    337.397   337.397   3.5% ||
    SIC e/g grid calculations:            4158.159    16.972   0.2% |
     Get Pseudo Potential:                3702.609  3702.609  38.9% |---------------|
     PAW:                                  438.578   438.578   4.6% |-|
    Unitary gradients:                      42.614    42.614   0.4% |
   Hamiltonian:                              4.648     0.005   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.125     0.125   0.0% |
    Hartree integrate/restrict:              0.185     0.185   0.0% |
    New Kinetic Energy:                      0.434     0.434   0.0% |
    Poisson:                                 0.739     0.027   0.0% |
     Communicate from 1D:                    0.117     0.117   0.0% |
     Communicate from 2D:                    0.141     0.141   0.0% |
     Communicate to 1D:                      0.112     0.112   0.0% |
     Communicate to 2D:                      0.155     0.155   0.0% |
     FFT 1D:                                 0.052     0.052   0.0% |
     FFT 2D:                                 0.134     0.134   0.0% |
    XC 3D grid:                              3.147     3.147   0.0% |
    vbar:                                    0.012     0.012   0.0% |
   Unitary matrix:                           0.276     0.276   0.0% |
   Update Kohn-Sham energy:               1089.764     0.017   0.0% |
    Density:                                97.141     0.010   0.0% |
     Atomic density matrices:               20.920    20.920   0.2% |
     Mix:                                   64.872    64.872   0.7% |
     Multipole moments:                      3.266     3.266   0.0% |
     Pseudo density:                         8.072     8.063   0.1% |
      Symmetrize density:                    0.009     0.009   0.0% |
    Hamiltonian:                           992.606     0.693   0.0% |
     Atomic:                                 0.114     0.112   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.126     0.126   0.0% |
     Communicate:                           36.775    36.775   0.4% |
     Hartree integrate/restrict:            34.541    34.541   0.4% |
     New Kinetic Energy:                   108.453   108.453   1.1% |
     Poisson:                              161.685     9.523   0.1% |
      Communicate from 1D:                  29.573    29.573   0.3% |
      Communicate from 2D:                  28.524    28.524   0.3% |
      Communicate to 1D:                    23.867    23.867   0.3% |
      Communicate to 2D:                    32.330    32.330   0.3% |
      FFT 1D:                               11.188    11.188   0.1% |
      FFT 2D:                               26.680    26.680   0.3% |
     XC 3D grid:                           647.693   647.693   6.8% |--|
     vbar:                                   2.527     2.527   0.0% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                            7.064     0.025   0.0% |
   calc_s_matrix:                            0.896     0.896   0.0% |
   inverse-cholesky:                         3.745     3.745   0.0% |
   projections:                              0.005     0.005   0.0% |
   rotate_psi_s:                             2.392     2.392   0.0% |
 Inner loop:                                22.591     0.926   0.0% |
  Energy and gradients:                     18.208     0.057   0.0% |
   KS e/g grid calculations:                 1.137     0.033   0.0% |
    Apply hamiltonian:                       1.104     1.104   0.0% |
   SIC e/g grid calculations:               16.871     0.048   0.0% |
    Get Pseudo Potential:                   15.081    15.081   0.2% |
    PAW:                                     1.743     1.743   0.0% |
   Unitary gradients:                        0.143     0.143   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   3.456     0.000   0.0% |
   Density:                                  0.365     0.000   0.0% |
    Atomic density matrices:                 0.123     0.123   0.0% |
    Mix:                                     0.189     0.189   0.0% |
    Multipole moments:                       0.008     0.008   0.0% |
    Pseudo density:                          0.045     0.045   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.091     0.002   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.127     0.127   0.0% |
    Hartree integrate/restrict:              0.104     0.104   0.0% |
    New Kinetic Energy:                      0.381     0.381   0.0% |
    Poisson:                                 0.485     0.045   0.0% |
     Communicate from 1D:                    0.054     0.054   0.0% |
     Communicate from 2D:                    0.089     0.089   0.0% |
     Communicate to 1D:                      0.066     0.066   0.0% |
     Communicate to 2D:                      0.103     0.103   0.0% |
     FFT 1D:                                 0.043     0.043   0.0% |
     FFT 2D:                                 0.085     0.085   0.0% |
    XC 3D grid:                              1.968     1.968   0.0% |
    vbar:                                    0.023     0.023   0.0% |
 Orthonormalize:                             0.099     0.000   0.0% |
  Orthonormalize:                            0.099     0.000   0.0% |
   calc_s_matrix:                            0.025     0.025   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.070     0.070   0.0% |
 SIC e/g grid calculations:                  8.464     0.073   0.0% |
  Get Pseudo Potential:                      7.446     7.446   0.1% |
  PAW:                                       0.945     0.945   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                     219.103   219.103   2.3% ||
-------------------------------------------------------------------
Total:                                              9520.591 100.0%

Memory usage: 2.18 GiB
Date: Fri Aug 25 16:54:09 2023
