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

User:   aes38@compute-83
Date:   Sat Aug 26 12:53:43 2023
Arch:   x86_64
Pid:    797461
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/sicfromreal/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/formaldehyde/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

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -3093.460741  # 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*144 grid
  Fine grid: 264*288*288 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*288 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, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 332.87 MiB
  Calculator: 123.10 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 45.62 MiB
      Arrays psit_nG: 39.43 MiB
      Eigensolver: 6.16 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

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

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

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -3093.460741  # 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.)

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: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*144 grid
  Fine grid: 264*288*288 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*288 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, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 393.86 MiB
  Calculator: 168.70 MiB
    Density: 44.55 MiB
      Arrays: 44.29 MiB
      Localized functions: 0.26 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 32.93 MiB
      Arrays: 32.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 91.22 MiB
      Arrays psit_nG: 78.87 MiB
      Eigensolver: 12.32 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 4
Number of atomic orbitals: 62
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  16 bands from LCAO basis set

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   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    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:17:06    -9.251376  +1.94  -3.69    -2.0000
iter:   2 14:34:06   -11.027040  +1.18  -5.19c   -2.0000
iter:   3 14:48:38   -11.358333  +0.44  -3.75    -2.0000
iter:   4 15:01:33   -11.429048  +0.04  -5.00c   -2.0000
iter:   5 15:11:20   -11.378752  +1.11  -5.17c   -2.0000
iter:   6 15:20:30   -11.430305  -0.01  -5.51c   -2.0000
iter:   7 15:28:07   -11.440278  -0.24  -5.29c   -2.0000
iter:   8 15:34:01   -11.442716  +0.21  -5.01c   -2.0000
iter:   9 15:40:55   -11.434492  +0.56  -4.53c   -2.0000
iter:  10 15:45:24   -11.451141  -1.36  -5.53c   -2.0000
iter:  11 15:48:46   -11.451513  -2.16  -4.60c   -2.0000
iter:  12 15:53:37   -11.451528c -1.35  -5.49c   -2.0000
iter:  13 15:57:43   -11.450682c -0.59  -4.49c   -2.0000
iter:  14 15:58:53   -11.451740c -1.89  -4.88c   -2.0000
iter:  15 16:00:59   -11.451811c -3.06  -5.48c   -2.0000
iter:  16 16:03:04   -11.451812c -2.42  -5.75c   -2.0000
iter:  17 16:06:30   -11.451808c -2.17  -5.19c   -2.0000
iter:  18 16:08:30   -11.451790c -1.97  -5.17c   -2.0000
iter:  19 16:09:39   -11.451837c -3.65  -4.76c   -2.0000
iter:  20 16:10:48   -11.451838c -4.24  -5.35c   -2.0000
iter:  21 16:11:55   -11.451838c -3.50  -4.82c   -2.0000
iter:  22 16:13:04   -11.451837c -3.10  -4.92c   -2.0000
iter:  23 16:14:11   -11.451840c -4.50  -5.14c   -2.0000
iter:  24 16:15:19   -11.451840c -4.76  -5.60c   -2.0000
iter:  25 16:16:27   -11.451840c -4.02  -5.19c   -2.0000
iter:  26 16:17:35   -11.451840c -3.95  -5.52c   -2.0000
iter:  27 16:18:45   -11.451840c -5.04  -5.91c   -2.0000
iter:  28 16:19:55   -11.451840c -5.87  -5.96c   -2.0000
iter:  29 16:21:05   -11.451840c -5.48  -5.88c   -2.0000
iter:  30 16:22:12   -11.451840c -5.11  -5.82c   -2.0000
iter:  31 16:23:22   -11.451840c -4.57  -5.89c   -2.0000
iter:  32 16:24:29   -11.451840c -6.33c -6.23c   -2.0000

Occupied states converged after 305 KS and 494 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:24:41  -17.268088     4.0e+01
iter:   2  16:24:53  -17.345282     6.1e+00
iter:   3  16:25:07  -17.352272     5.8e+00
iter:   4  16:25:20  -17.347127     1.6e+01
iter:   5  16:25:34  -17.303086     1.2e+02
iter:   6  16:25:50  -17.352308     5.9e+00
iter:   7  16:26:04  -17.357214     1.4e+00
iter:   8  16:26:17  -17.358904     1.9e+00
iter:   9  16:26:31  -17.357129     2.0e+00
iter:  10  16:26:45  -17.345898     2.6e+01
iter:  11  16:26:58  -17.358318     6.6e-01
iter:  12  16:27:12  -17.359314     3.6e-01
iter:  13  16:27:26  -17.358871     1.3e+00
iter:  14  16:27:40  -17.355642     8.0e+00
iter:  15  16:27:54  -17.358518     9.5e-01
iter:  16  16:28:07  -17.359200     2.1e-01
iter:  17  16:28:22  -17.359271     3.0e-01
iter:  18  16:28:36  -17.358027     3.1e+00
iter:  19  16:28:49  -17.358491     8.5e-01
iter:  20  16:29:02  -17.359023     2.2e-01
iter:  21  16:29:16  -17.359223     2.0e-01
iter:  22  16:29:31  -17.359225     1.8e-01
iter:  23  16:29:45  -17.359022     4.7e-01
iter:  24  16:30:00  -17.359204     1.6e-01
iter:  25  16:30:13  -17.359242     8.6e-02
iter:  26  16:30:27  -17.359098     2.6e-01
iter:  27  16:30:41  -17.359111     1.2e-01
iter:  28  16:30:55  -17.359164     9.3e-02
iter:  29  16:31:09  -17.359199     4.6e-02
iter:  30  16:31:23  -17.359165     1.8e-01
iter:  31  16:31:37  -17.359186     1.1e-01
iter:  32  16:31:51  -17.359194     7.1e-02
iter:  33  16:32:04  -17.359216     4.6e-02
iter:  34  16:32:18  -17.359145     2.1e-01
iter:  35  16:32:32  -17.359068     3.5e-01
iter:  36  16:32:47  -17.359220     3.6e-02
iter:  37  16:33:01  -17.359248     7.0e-03
iter:  38  16:33:15  -17.359230     4.8e-02
iter:  39  16:33:29  -17.359142     2.8e-01
iter:  40  16:33:42  -17.359206     8.4e-02
iter:  41  16:33:57  -17.359246     8.0e-03
iter:  42  16:34:11  -17.359247     1.3e-02
iter:  43  16:34:25  -17.359090     4.3e-01
iter:  44  16:34:39  -17.359224     2.0e-02
iter:  45  16:34:53  -17.359226     9.4e-03
iter:  46  16:35:06  -17.359205     5.2e-02
iter:  47  16:35:19  -17.359204     5.9e-02
iter:  48  16:35:33  -17.359100     2.8e-01
iter:  49  16:35:47  -17.359186     2.0e-02
iter:  50  16:36:01  -17.359147     1.1e-01
iter:  51  16:36:15  -17.359001     2.7e-01
iter:  52  16:36:30  -17.358186     2.2e+00
iter:  53  16:36:43  -17.358618     7.7e-01
iter:  54  16:36:57  -17.358322     7.7e-01
iter:  55  16:37:12  -17.355959     4.9e+00
iter:  56  16:37:26  -17.352657     1.1e+01
iter:  57  16:37:41  -17.349896     1.6e+01
iter:  58  16:37:55  -17.351385     7.9e+00
iter:  59  16:38:09  -17.341031     2.1e+01
iter:  60  16:38:24  -17.345408     1.9e+01
iter:  61  16:38:39  -17.352041     5.6e+00
iter:  62  16:38:53  -17.354660     4.9e+00
iter:  63  16:39:07  -17.352848     8.7e+00
iter:  64  16:39:21  -17.346136     2.0e+01
iter:  65  16:39:34  -17.351255     4.3e+00
iter:  66  16:39:49  -17.353345     2.0e+00
iter:  67  16:40:03  -17.349501     5.9e+00
iter:  68  16:40:17  -17.334621     3.9e+01
iter:  69  16:40:32  -17.348674     7.1e+00
iter:  70  16:40:45  -17.352420     1.2e+00
iter:  71  16:41:00  -17.351694     1.2e+00
iter:  72  16:41:14  -17.348267     5.3e+00
iter:  73  16:41:28  -17.337910     2.4e+01
iter:  74  16:41:42  -17.348992     1.2e+00
iter:  75  16:41:57  -17.349830     1.8e-01
iter:  76  16:42:10  -17.348333     2.5e+00
iter:  77  16:42:24  -17.346136     3.8e+00
iter:  78  16:42:38  -17.321331     6.1e+01
iter:  79  16:42:51  -17.343821     8.3e-01
iter:  80  16:43:05  -17.344809     3.7e-01
iter:  81  16:43:19  -17.344197     1.1e+00
iter:  82  16:43:34  -17.342019     2.4e+00
iter:  83  16:43:48  -17.336964     1.0e+01
iter:  84  16:44:02  -17.342010     1.7e-01
iter:  85  16:44:17  -17.342127     4.5e-02
iter:  86  16:44:31  -17.341769     1.1e-01
iter:  87  16:44:45  -17.340789     1.3e+00
iter:  88  16:44:59  -17.340753     3.0e-01
iter:  89  16:45:13  -17.340434     3.2e-02
iter:  90  16:45:27  -17.340129     1.1e-01
iter:  91  16:45:40  -17.339802     1.0e-01
iter:  92  16:45:53  -17.339755     5.9e-02
iter:  93  16:46:07  -17.339626     2.4e-01
iter:  94  16:46:21  -17.339688     5.4e-01
iter:  95  16:46:35  -17.339900     1.4e-01
iter:  96  16:46:49  -17.340018     3.9e-02
iter:  97  16:47:03  -17.340081     5.1e-02
iter:  98  16:47:17  -17.339534     2.0e+00
iter:  99  16:47:30  -17.340235     5.1e-02
iter: 100  16:47:44  -17.340257     4.0e-03
iter: 101  16:47:58  -17.340236     6.3e-02
iter: 102  16:48:11  -17.340228     9.4e-02
iter: 103  16:48:25  -17.340181     2.5e-01
iter: 104  16:48:39  -17.340277     1.2e-02
iter: 105  16:48:53  -17.340290     5.3e-03
iter: 106  16:49:08  -17.340283     1.0e-02
iter: 107  16:49:22  -17.340237     8.9e-02
iter: 108  16:49:36  -17.340169     1.3e-01
iter: 109  16:49:51  -17.340235     8.8e-03
iter: 110  16:50:04  -17.340240     3.5e-02
iter: 111  16:50:17  -17.340248     1.2e-02
iter: 112  16:50:31  -17.340202     1.0e-01
iter: 113  16:50:45  -17.340253     7.5e-03
iter: 114  16:51:00  -17.340264     6.5e-03
iter: 115  16:51:14  -17.340269     1.8e-03
iter: 116  16:51:28  -17.340193     1.9e-01
iter: 117  16:51:42  -17.340259     6.9e-03
iter: 118  16:51:58  -17.340260     2.5e-03
iter: 119  16:52:11  -17.340247     1.3e-02
iter: 120  16:52:24  -17.340222     3.7e-02
iter: 121  16:52:38  -17.340190     1.3e-02
iter: 122  16:52:52  -17.340201     4.2e-03
iter: 123  16:53:07  -17.340207     2.0e-03
iter: 124  16:53:21  -17.340203     3.3e-03
iter: 125  16:53:34  -17.340190     3.0e-02
iter: 126  16:53:49  -17.340154     9.7e-02
iter: 127  16:54:03  -17.340196     2.8e-03
iter: 128  16:54:18  -17.340199     1.5e-03
iter: 129  16:54:32  -17.340192     9.8e-03
iter: 130  16:54:47  -17.340180     7.5e-03
iter: 131  16:55:00  -17.340166     4.5e-03
iter: 132  16:55:14  -17.340151     2.2e-03
iter: 133  16:55:28  -17.340135     1.3e-02
iter: 134  16:55:43  -17.340112     1.6e-02
iter: 135  16:55:58  -17.340120     1.1e-03
iter: 136  16:56:13  -17.340123     4.5e-03
iter: 137  16:56:26  -17.340122     3.9e-03
iter: 138  16:56:41  -17.340052     1.6e-01
iter: 139  16:56:55  -17.340104     7.7e-03
iter: 140  16:57:08  -17.340102     2.3e-03
iter: 141  16:57:23  -17.340075     2.4e-02
iter: 142  16:57:37  -17.340037     5.0e-02
iter: 143  16:57:50  -17.339955     6.4e-02
iter: 144  16:58:04  -17.339958     7.7e-03
iter: 145  16:58:19  -17.339953     6.0e-03
iter: 146  16:58:33  -17.339893     2.3e-02
iter: 147  16:58:49  -17.339797     7.6e-02
iter: 148  16:59:03  -17.339366     6.7e-01
iter: 149  16:59:17  -17.339600     2.6e-02
iter: 150  16:59:31  -17.339604     7.9e-02
iter: 151  16:59:46  -17.339437     2.3e-01
iter: 152  16:59:59  -17.339132     2.4e-01
iter: 153  17:00:14  -17.338422     2.5e-01
iter: 154  17:00:28  -17.338527     1.1e-01
iter: 155  17:00:42  -17.338251     8.2e-02
iter: 156  17:00:56  -17.336263     4.9e+00
iter: 157  17:01:10  -17.338169     2.1e-01
iter: 158  17:01:25  -17.338269     6.4e-02
iter: 159  17:01:39  -17.338196     5.3e-01
iter: 160  17:01:54  -17.338200     5.4e-01
iter: 161  17:02:07  -17.337772     1.3e+00
iter: 162  17:02:22  -17.337965     1.6e-01
iter: 163  17:02:36  -17.337913     8.0e-02
iter: 164  17:02:51  -17.335360     6.3e+00
iter: 165  17:03:07  -17.337358     4.6e-01
iter: 166  17:03:21  -17.337530     1.7e-01
iter: 167  17:03:35  -17.337504     1.4e-01
iter: 168  17:03:49  -17.337315     6.4e-01
iter: 169  17:04:04  -17.337279     3.0e-01
iter: 170  17:04:18  -17.337354     5.6e-02
iter: 171  17:04:32  -17.337320     9.6e-02
iter: 172  17:04:46  -17.337106     4.4e-01
iter: 173  17:04:58  -17.336649     9.2e-01
iter: 174  17:05:12  -17.336969     5.6e-02
iter: 175  17:05:27  -17.336810     2.0e-01
iter: 176  17:05:41  -17.336671     1.8e-01
iter: 177  17:05:54  -17.336102     6.3e-01
iter: 178  17:06:09  -17.336395     2.1e-02
iter: 179  17:06:24  -17.336412     1.3e-02
iter: 180  17:06:38  -17.336257     4.9e-02
iter: 181  17:06:52  -17.335594     1.3e+00
iter: 182  17:07:07  -17.335869     1.1e-01
iter: 183  17:07:22  -17.335777     7.2e-02
iter: 184  17:07:37  -17.335496     2.2e-01
iter: 185  17:07:52  -17.334865     7.6e-01
iter: 186  17:08:06  -17.334778     2.3e-01
iter: 187  17:08:21  -17.334762     2.7e-02
iter: 188  17:08:35  -17.334543     3.9e-02
iter: 189  17:08:49  -17.333342     1.8e+00
iter: 190  17:09:04  -17.333426     5.7e-01
iter: 191  17:09:19  -17.333180     1.6e-01
iter: 192  17:09:34  -17.332905     1.7e-01
iter: 193  17:09:47  -17.332322     5.6e-01
iter: 194  17:10:02  -17.332199     2.3e-01
iter: 195  17:10:16  -17.332052     2.0e-01
iter: 196  17:10:30  -17.332080     1.1e-01
iter: 197  17:10:45  -17.332174     5.5e-02
iter: 198  17:10:59  -17.332197     8.0e-02
iter: 199  17:11:14  -17.332245     1.1e-02
iter: 200  17:11:28  -17.332259     5.5e-03
iter: 201  17:11:43  -17.332259     1.0e-02
iter: 202  17:11:57  -17.332185     2.1e-01
iter: 203  17:12:10  -17.332239     3.0e-02
iter: 204  17:12:25  -17.332223     1.0e-02
iter: 205  17:12:39  -17.332169     4.1e-02
iter: 206  17:12:54  -17.332178     2.8e-02
iter: 207  17:13:09  -17.332120     1.2e-01
iter: 208  17:13:24  -17.332166     2.1e-02
iter: 209  17:13:39  -17.332172     2.1e-02
iter: 210  17:13:54  -17.332133     5.4e-02
iter: 211  17:14:08  -17.331522     1.6e+00
iter: 212  17:14:24  -17.332128     1.9e-02
iter: 213  17:14:39  -17.332134     3.9e-03
iter: 214  17:14:54  -17.332114     2.3e-02
iter: 215  17:15:09  -17.332104     1.1e-02
iter: 216  17:15:23  -17.332062     2.9e-02
iter: 217  17:15:38  -17.332073     1.8e-03
iter: 218  17:15:52  -17.332077     4.9e-03
iter: 219  17:16:07  -17.332060     2.4e-02
iter: 220  17:16:22  -17.332058     1.0e-02
iter: 221  17:16:37  -17.332057     6.2e-03
iter: 222  17:16:52  -17.331959     1.7e-01
iter: 223  17:17:06  -17.332010     7.8e-03
iter: 224  17:17:20  -17.332017     3.8e-03
iter: 225  17:17:34  -17.332007     7.5e-03
iter: 226  17:17:48  -17.331986     8.3e-03
iter: 227  17:18:03  -17.331984     3.1e-03
iter: 228  17:18:19  -17.331966     1.3e-03
iter: 229  17:18:33  -17.331951     1.1e-02
iter: 230  17:18:49  -17.331932     1.6e-03
iter: 231  17:19:04  -17.331914     2.1e-02
iter: 232  17:19:19  -17.331911     1.1e-02
iter: 233  17:19:34  -17.331920     2.7e-03
iter: 234  17:19:48  -17.331924     5.6e-04
iter: 235  17:20:02  -17.331919     1.4e-02
iter: 236  17:20:17  -17.331915     1.8e-03
iter: 237  17:20:32  -17.331913     2.3e-03
iter: 238  17:20:47  -17.331911     1.0e-03
iter: 239  17:21:01  -17.331907     1.2e-03
iter: 240  17:21:15  -17.331854     1.4e-01
iter: 241  17:21:30  -17.331901     6.2e-03
iter: 242  17:21:45  -17.331902     1.0e-03
iter: 243  17:21:59  -17.331895     8.0e-03
iter: 244  17:22:14  -17.331888     1.3e-02
iter: 245  17:22:28  -17.331863     4.0e-02
iter: 246  17:22:43  -17.331774     1.8e-01
iter: 247  17:22:59  -17.331848     2.1e-03
iter: 248  17:23:13  -17.331849     7.7e-04
iter: 249  17:23:28  -17.331831     7.4e-03
iter: 250  17:23:42  -17.331786     7.5e-02
iter: 251  17:23:56  -17.331793     6.1e-03
iter: 252  17:24:11  -17.331787     1.2e-03
iter: 253  17:24:25  -17.331773     4.2e-03
iter: 254  17:24:39  -17.331739     5.6e-02
iter: 255  17:24:54  -17.331760     6.2e-03
iter: 256  17:25:08  -17.331762     4.0e-04

Unoccupied orbitals converged after 256 iterations

Converged after 32 iterations.

Dipole moment: (-0.000014, 0.000074, 0.618015) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.676146)
   1 C  ( 0.000000,  0.000000,  0.020455)
   2 H  ( 0.000000,  0.000000, -0.049373)
   3 H  ( 0.000000,  0.000000, -0.049372)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:         +7.726824
Potential:      -10.486104
External:        +0.000000
XC:             -12.769883
Entropy (-ST):   +0.000000
Local:           +0.341970
SIC:             +3.735353
--------------------------
Free energy:    -11.451840
Extrapolated:   -11.451840

Spin contamination: 0.111523 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -39.39320    1.00000    -40.85940    1.00000
    1    -26.41111    1.00000    -27.40525    1.00000
    2    -22.91038    1.00000    -24.99994    1.00000
    3    -21.59477    1.00000    -23.86236    1.00000
    4    -21.11696    1.00000    -22.77309    1.00000
    5    -10.41395    0.00000    -19.35751    1.00000
    6     -6.79608    0.00000     -3.52792    1.00000
    7     -1.36399    0.00000     -6.97062    0.00000
    8     -0.66089    0.00000     -1.46407    0.00000
    9     -0.25913    0.00000     -1.39520    0.00000
   10      0.05157    0.00000     -0.96949    0.00000
   11      0.36198    0.00000     -0.55206    0.00000
   12      0.54907    0.00000     -0.13321    0.00000
   13      0.57795    0.00000     -0.12668    0.00000
   14      0.68258    0.00000     -0.11045    0.00000
   15      0.71478    0.00000     -0.02039    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
    3    -29.46855    1.00000    5    -29.21931    1.00000
    0    -27.26333    1.00000    0    -29.20216    1.00000
    4    -27.26295    1.00000    3    -26.53310    1.00000
    2    -23.71581    1.00000    4    -26.53208    1.00000
    1    -23.71578    1.00000    2    -23.80871    1.00000
    5    -10.38723    0.00000    1    -23.80858    1.00000
    6     -6.41591    0.00000    7     -6.94454    0.00000
    7     -0.98509    0.00000    6     -3.68152    1.00000
    9     -0.14827    0.00000   15     -1.25804    0.00000
    8     -0.13916    0.00000    9     -1.19907    0.00000
   10     -0.05111    0.00000   10     -0.97831    0.00000
   12      0.07040    0.00000   13     -0.40826    0.00000
   13      0.08376    0.00000   11     -0.35591    0.00000
   15      0.42730    0.00000    8     -0.25183    0.00000
   11      0.44459    0.00000   14     -0.18914    0.00000
   14      0.54460    0.00000   12     -0.15709    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.883353 -10.266567  -0.383214    1.000  1.000
band:   1    9.062199  -9.378771  -0.316572    1.000  1.000
band:   2    9.062194  -9.378768  -0.316574    1.000  1.000
band:   3   12.103139 -12.552654  -0.449514    1.000  1.000
band:   4    9.883290 -10.266509  -0.383219    1.000  1.000
---------------------------------------------------------
Total       49.994175 -51.843268  -1.849092


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.631271 -10.940318  -0.309047    1.000  1.000
band:   1    9.941036 -10.088141  -0.147105    1.000  1.000
band:   2    9.941072 -10.088174  -0.147101    1.000  1.000
band:   3   11.687832 -12.043936  -0.356104    1.000  1.000
band:   4   11.688194 -12.044400  -0.356206    1.000  1.000
band:   5   10.634016 -10.942751  -0.308735    1.000  1.000
band:   6    2.221126  -2.483089  -0.261963    1.000  1.000
---------------------------------------------------------
Total       66.744547 -68.630808  -1.886261


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.798     0.019   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:                           0.143     0.143   0.0% |
 Hartree integrate/restrict:            0.154     0.154   0.0% |
 Initialize Hamiltonian:                0.000     0.000   0.0% |
 Poisson:                               0.705     0.044   0.0% |
  Communicate from 1D:                  0.111     0.111   0.0% |
  Communicate from 2D:                  0.099     0.099   0.0% |
  Communicate to 1D:                    0.107     0.107   0.0% |
  Communicate to 2D:                    0.162     0.162   0.0% |
  FFT 1D:                               0.079     0.079   0.0% |
  FFT 2D:                               0.102     0.102   0.0% |
 XC 3D grid:                            2.768     2.768   0.0% |
 vbar:                                  0.009     0.009   0.0% |
LCAO initialization:                    3.066     2.335   0.0% |
 LCAO eigensolver:                      0.488     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.346     0.346   0.0% |
  Orbital Layouts:                      0.138     0.138   0.0% |
  Potential matrix:                     0.003     0.003   0.0% |
  Sum over cells:                       0.000     0.000   0.0% |
 LCAO to grid:                          0.159     0.159   0.0% |
 Set positions (LCAO WFS):              0.083     0.080   0.0% |
  Basic WFS set positions:              0.000     0.000   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.000     0.000   0.0% |
  ST tci:                               0.002     0.002   0.0% |
  mktci:                                0.001     0.001   0.0% |
Redistribute:                           0.001     0.001   0.0% |
SCF-cycle:                          16264.439     5.941   0.0% |
 Apply hamiltonian:                     1.852     1.852   0.0% |
 Direct Minimisation step:          16188.031   347.144   2.1% ||
  Get Search Direction:              3482.437  3482.437  21.3% |--------|
  Gradient unoccupied orbitals:       480.518   113.557   0.7% |
   Apply hamiltonian:                 303.302   303.302   1.9% ||
   Orthonormalize:                     63.659     0.109   0.0% |
    calc_s_matrix:                     12.055    12.055   0.1% |
    inverse-cholesky:                  21.897    21.897   0.1% |
    projections:                        0.064     0.064   0.0% |
    rotate_psi_s:                      29.534    29.534   0.2% |
  Inner loop:                       11869.919   121.207   0.7% |
   Density:                             1.017     0.000   0.0% |
    Atomic density matrices:            0.145     0.145   0.0% |
    Mix:                                0.761     0.761   0.0% |
    Multipole moments:                  0.045     0.045   0.0% |
    Pseudo density:                     0.066     0.066   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Energy and gradients:            10222.394    26.633   0.2% |
    KS e/g grid calculations:         587.587    11.830   0.1% |
     Apply hamiltonian:               575.757   575.757   3.5% ||
    SIC e/g grid calculations:       9536.992    28.385   0.2% |
     Get Pseudo Potential:           8329.425  8329.425  50.9% |-------------------|
     PAW:                            1179.183  1179.183   7.2% |--|
    Unitary gradients:                 71.182    71.182   0.4% |
   Hamiltonian:                         9.831     0.007   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:                        0.387     0.387   0.0% |
    Hartree integrate/restrict:         0.251     0.251   0.0% |
    New Kinetic Energy:                 1.700     1.700   0.0% |
    Poisson:                            1.402     0.111   0.0% |
     Communicate from 1D:               0.221     0.221   0.0% |
     Communicate from 2D:               0.214     0.214   0.0% |
     Communicate to 1D:                 0.217     0.217   0.0% |
     Communicate to 2D:                 0.300     0.300   0.0% |
     FFT 1D:                            0.131     0.131   0.0% |
     FFT 2D:                            0.208     0.208   0.0% |
    XC 3D grid:                         6.052     6.052   0.0% |
    vbar:                               0.031     0.031   0.0% |
   Unitary matrix:                      0.285     0.285   0.0% |
   Update Kohn-Sham energy:          1515.184     0.030   0.0% |
    Density:                          123.911     0.010   0.0% |
     Atomic density matrices:          16.488    16.488   0.1% |
     Mix:                              89.554    89.554   0.5% |
     Multipole moments:                 5.953     5.953   0.0% |
     Pseudo density:                   11.906    11.870   0.1% |
      Symmetrize density:               0.035     0.035   0.0% |
    Hamiltonian:                     1391.243     0.781   0.0% |
     Atomic:                            0.112     0.111   0.0% |
      XC Correction:                    0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:     0.150     0.150   0.0% |
     Communicate:                      46.607    46.607   0.3% |
     Hartree integrate/restrict:       39.763    39.763   0.2% |
     New Kinetic Energy:              220.159   220.159   1.3% ||
     Poisson:                         188.884    13.094   0.1% |
      Communicate from 1D:             31.003    31.003   0.2% |
      Communicate from 2D:             28.824    28.824   0.2% |
      Communicate to 1D:               29.441    29.441   0.2% |
      Communicate to 2D:               38.470    38.470   0.2% |
      FFT 1D:                          17.117    17.117   0.1% |
      FFT 2D:                          30.934    30.934   0.2% |
     XC 3D grid:                      891.810   891.810   5.5% |-|
     vbar:                              2.976     2.976   0.0% |
   projections:                         0.000     0.000   0.0% |
  Orthonormalize:                       8.013     0.012   0.0% |
   calc_s_matrix:                       1.504     1.504   0.0% |
   inverse-cholesky:                    2.851     2.851   0.0% |
   projections:                         0.019     0.019   0.0% |
   rotate_psi_s:                        3.628     3.628   0.0% |
 Inner loop:                           48.877     1.474   0.0% |
  Energy and gradients:                42.526     0.085   0.0% |
   KS e/g grid calculations:            1.790     0.032   0.0% |
    Apply hamiltonian:                  1.757     1.757   0.0% |
   SIC e/g grid calculations:          40.319     0.158   0.0% |
    Get Pseudo Potential:              35.278    35.278   0.2% |
    PAW:                                4.883     4.883   0.0% |
   Unitary gradients:                   0.332     0.332   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              4.876     0.000   0.0% |
   Density:                             0.514     0.000   0.0% |
    Atomic density matrices:            0.183     0.183   0.0% |
    Mix:                                0.262     0.262   0.0% |
    Multipole moments:                  0.021     0.021   0.0% |
    Pseudo density:                     0.048     0.048   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         4.362     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:                        0.137     0.137   0.0% |
    Hartree integrate/restrict:         0.152     0.152   0.0% |
    New Kinetic Energy:                 0.650     0.650   0.0% |
    Poisson:                            0.575     0.047   0.0% |
     Communicate from 1D:               0.099     0.099   0.0% |
     Communicate from 2D:               0.079     0.079   0.0% |
     Communicate to 1D:                 0.076     0.076   0.0% |
     Communicate to 2D:                 0.115     0.115   0.0% |
     FFT 1D:                            0.058     0.058   0.0% |
     FFT 2D:                            0.101     0.101   0.0% |
    XC 3D grid:                         2.840     2.840   0.0% |
    vbar:                               0.006     0.006   0.0% |
 Orthonormalize:                        0.596     0.000   0.0% |
  Orthonormalize:                       0.596     0.001   0.0% |
   calc_s_matrix:                       0.053     0.053   0.0% |
   inverse-cholesky:                    0.303     0.303   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.240     0.240   0.0% |
 SIC e/g grid calculations:            19.142     0.086   0.0% |
  Get Pseudo Potential:                16.772    16.772   0.1% |
  PAW:                                  2.284     2.284   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                 91.595    91.595   0.6% |
--------------------------------------------------------------
Total:                                        16362.898 100.0%

Memory usage: 2.05 GiB
Date: Sat Aug 26 17:26:25 2023
