
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-73
Date:   Thu Sep 28 23:14:55 2023
Arch:   x86_64
Pid:    1185073
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/trials/fromgroundpbe/fifthext/spinflip/fewer
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: PM,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: 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: 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: 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: 185.76 MiB
  Calculator: 41.20 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 22.14 MiB
      Arrays psit_nG: 19.14 MiB
      Eigensolver: 2.99 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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:
  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

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: 20,
                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}

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.)

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: 272.77 MiB
  Calculator: 41.20 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.10 MiB
      Arrays: 8.10 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 22.14 MiB
      Arrays psit_nG: 19.14 MiB
      Eigensolver: 2.99 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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 wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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         iter
                         energy  eigst   dens             inner loop
iter:   1 23:16:55   -10.238515  -1.91  -2.71    -0.0000          29
iter:   2 23:17:49   -10.241138  -2.15  -3.53    -0.0000          29
iter:   3 23:18:37   -10.241458c -2.60  -4.52c   -0.0000          13
iter:   4 23:19:23   -10.241845c -3.06  -4.75c   -0.0000          24
iter:   5 23:20:01   -10.241964c -2.40  -4.64c   -0.0000          20
iter:   6 23:20:33   -10.241211c -0.76  -4.49c   -0.0000          17
iter:   7 23:20:57   -10.241936c -1.41  -4.21c   +0.0000          11
iter:   8 23:21:25   -10.242114c -2.56  -4.76c   +0.0000          14
iter:   9 23:21:49   -10.242143c -2.82  -4.63c   +0.0000          12
iter:  10 23:22:27   -10.242076c -1.65  -2.94    -0.0000          20
iter:  11 23:22:48   -10.242030c -1.47  -3.75    +0.0000          10
iter:  12 23:23:06   -10.242172c -2.69  -4.16c   -0.0000           8
iter:  13 23:23:28   -10.242185c -3.11  -4.34c   -0.0000          10
iter:  14 23:23:49   -10.242174c -2.27  -4.19c   -0.0000          10
iter:  15 23:24:10   -10.242179c -2.30  -4.46c   -0.0000          10
iter:  16 23:24:28   -10.242161c -1.99  -3.63    -0.0000           8
iter:  17 23:24:32   -10.242205c -3.61  -4.47c   -0.0000           2
iter:  18 23:24:53   -10.242206c -3.44  -4.69c   -0.0000          10
iter:  19 23:25:17   -10.242206c -3.27  -2.08    -0.0000          11
iter:  20 23:25:22   -10.242200c -2.66  -4.37c   -0.0000           2
iter:  21 23:25:27   -10.242207c -3.40  -4.58c   -0.0000           2
iter:  22 23:25:33   -10.242209c -4.62  -5.07c   -0.0000           2
iter:  23 23:25:51   -10.242209c -4.93  -3.61    -0.0000           8
iter:  24 23:25:55   -10.242208c -3.92  -4.67c   -0.0000           2
iter:  25 23:26:12   -10.242205c -3.14  -3.89    -0.0000           8
iter:  26 23:26:30   -10.242205c -3.28  -3.89    -0.0000           8
iter:  27 23:26:54   -10.242198c -2.72  -4.82c   -0.0000          12
iter:  28 23:27:23   -10.242199c -3.15  -4.66c   -0.0000          15
iter:  29 23:28:20   -10.242011c -1.60  -4.79c   -0.0000          29
iter:  30 23:29:16   -10.241380c -0.92  -5.75c   -0.0000          29
iter:  31 23:30:18   -10.218792  +0.45  -3.59    -0.0000          33
iter:  32 23:31:31   -10.233864  -0.20  -5.20c   +0.0000          16
iter:  33 23:32:19   -10.224042  +0.78  -4.29c   +0.0000          25
iter:  34 23:33:07   -10.238483  +0.66  -4.34c   +0.0000          26
iter:  35 23:34:09    -9.929162  +1.88  -5.67c   +0.0000          33
iter:  36 23:34:58   -10.261574  +0.25  -4.51c   +0.0000          26
iter:  37 23:35:52   -10.269726  +0.46  -5.35c   +0.0000          28
iter:  38 23:36:47   -10.262371  +0.88  -5.10c   +0.0000          29
iter:  39 23:37:50    -9.996981  +1.86  -3.67    +0.0000          33
iter:  40 23:39:27   -10.265345  +1.08  -4.85c   +0.0000          24
iter:  41 23:40:02   -10.309568  +0.32  -3.87    +0.0000          18
iter:  42 23:40:57   -10.292725  +1.01  -4.37c   +0.0000          28
iter:  43 23:41:52   -10.279906  +1.16  -4.95c   +0.0000          29
iter:  44 23:42:49   -10.149992  +1.68  -2.91    +0.0000          30
iter:  45 23:44:29   -10.327440  +0.94  -4.07c   -0.0000          25
iter:  46 23:45:19   -10.354189  +0.56  -1.89    -0.0000          25
iter:  47 23:46:16   -10.371622  -0.15  -5.60c   -0.0000          25
iter:  48 23:47:11   -10.342708  +1.01  -2.59    -0.0000          29
iter:  49 23:48:48   -10.380304  +0.26  -1.85    +0.0000          24
iter:  50 23:49:36   -10.376614  +0.50  -1.84    +0.0000          24
iter:  51 23:51:18   -10.390252  -0.23  -1.83    -0.0000          26
iter:  52 23:52:12   -10.352674  +1.16  -2.07    -0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter:  53 23:54:09   -10.386338  +0.44  -2.90    -0.0000          30
iter:  54 23:55:02   -10.381842  +0.85  -1.81    +0.0000          26
MOM has detected variational collapse, occupied orbitals have changed
iter:  55 23:57:04   -10.415353  +0.24  -2.07    +0.0000          27
MOM has detected variational collapse, occupied orbitals have changed
iter:  56 23:59:01   -10.430869  -0.45  -1.84    -0.0000          30
iter:  57 23:59:41   -10.255780  +1.66  -2.37    -0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter:  58 00:01:03   -10.233268  +1.47  -14.65c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  59 00:02:05   -10.059862  +1.72  -15.40c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  60 00:03:55   -10.380821  +0.75  -3.86    -0.0000          32
iter:  61 00:04:58   -10.427952  +0.21  -2.03    -0.0000          35
MOM has detected variational collapse, occupied orbitals have changed
iter:  62 00:06:23   -10.332412  +0.83  -14.91c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  63 00:07:25   -10.276645  +1.33  -15.20c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  64 00:08:32   -10.040936  +1.80  -14.97c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  65 00:10:20   -10.370781  +0.86  -3.09    +0.0000          33
iter:  66 00:11:21   -10.411852  +0.33  -2.77    +0.0000          32
MOM has detected variational collapse, occupied orbitals have changed
iter:  67 00:12:55   -10.323232  +0.70  -14.59c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  68 00:14:27   -10.453793  -0.15  -2.51    -0.0000          27
MOM has detected variational collapse, occupied orbitals have changed
iter:  69 00:15:41   -10.351140  +0.57  -14.70c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  70 00:16:45   -10.273607  +1.24  -15.31c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  71 00:17:46   -10.077622  +1.68  -15.51c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  72 00:19:28   -10.365856  +0.83  -1.92    -0.0000          29
iter:  73 00:20:25   -10.389780  +0.58  -5.63c   +0.0000          30
iter:  74 00:22:14   -10.415991  -0.69  -1.83    +0.0000          29
iter:  75 00:23:16   -10.072044  +1.90  -2.77    -0.0000          34
iter:  76 00:25:00   -10.368365  +1.11  -3.65    +0.0000          26
iter:  77 00:25:51   -10.422847  -0.47  -1.82    -0.0000          26
iter:  78 00:27:55   -10.437427  -1.41  -2.92    -0.0000          33
iter:  79 00:28:53   -10.443433  -0.68  -1.83    -0.0000          30
iter:  80 00:30:15   -10.368571  -0.10  -14.90c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  81 00:31:20   -10.293528  +0.52  -15.09c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  82 00:33:07   -10.423075  -0.10  -2.09    -0.0000          33
iter:  83 00:34:07   -10.429127  +0.23  -3.66    -0.0000          31
iter:  84 00:35:56   -10.430162  -0.41  -2.10    -0.0000          28
iter:  85 00:36:57   -10.362754  +1.24  -3.00    -0.0000          33
iter:  86 00:38:54   -10.436039  +0.49  -3.72    -0.0000          27
iter:  87 00:39:49   -10.442319  +0.37  -4.25c   -0.0000          27
iter:  88 00:41:37   -10.457024  -0.59  -2.70    +0.0000          31
iter:  89 00:42:37   -10.465450  +0.30  -2.80    +0.0000          32
MOM has detected variational collapse, occupied orbitals have changed
iter:  90 00:44:35   -10.460669  +0.04  -1.85    +0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter:  91 00:46:39   -10.461671c -0.39  -2.68    +0.0000          28
iter:  92 00:47:37   -10.420845  +0.99  -3.59    +0.0000          30
iter:  93 00:48:49   -10.301327  +1.17  -14.86c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  94 00:50:28   -10.496860  -0.16  -2.24    +0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter:  95 00:51:52   -10.390045  +0.79  -14.76c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  96 00:53:16   -10.498759  -0.18  -1.88    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  97 00:54:54   -10.509235  +0.16  -2.29    -0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter:  98 00:56:51   -10.508446  -0.42  -3.18    -0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter:  99 00:58:13   -10.415145  +0.22  -14.42c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 100 00:59:13   -10.398182  +0.92  -15.45c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 101 01:00:19   -10.288846  +1.47  -15.16c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 102 01:02:01   -10.444163  +0.62  -2.24    +0.0000          28
iter: 103 01:03:01   -10.477802  +0.06  -2.29    +0.0000          32
MOM has detected variational collapse, occupied orbitals have changed
iter: 104 01:05:08   -10.506121  -0.69  -3.99    -0.0000          33
iter: 105 01:06:10   -10.496293  +0.64  -4.08c   -0.0000          34
iter: 106 01:07:34   -10.521406  -0.01  -2.62    +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 107 01:08:48   -10.438116  +0.44  -14.63c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 108 01:09:48   -10.362850  +1.12  -15.29c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 109 01:10:51   -10.235848  +1.64  -15.19c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 110 01:11:58    -9.807679  +2.07  -15.33c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 111 01:13:46   -10.376935  +1.26  -2.75    +0.0000          32
iter: 112 01:14:48   -10.470111  -0.47  -4.21c   -0.0000          33
iter: 113 01:16:39   -10.474757  -0.98  -3.97    +0.0000          30
iter: 114 01:17:40   -10.485380  -1.01  -4.47c   -0.0000          33
iter: 115 01:19:31   -10.489913  -1.56  -2.35    +0.0000          30
iter: 116 01:20:27   -10.496569  -0.82  -2.67    +0.0000          30
iter: 117 01:22:32   -10.511714  -1.37  -2.15    -0.0000          34
iter: 118 01:23:33   -10.518067  -0.02  -2.21    -0.0000          31
iter: 119 01:25:29   -10.537989  -0.66  -3.40    -0.0000          31
iter: 120 01:26:26   -10.529844  +0.21  -2.18    -0.0000          31
iter: 121 01:28:22   -10.550372  -0.57  -3.39    +0.0000          29
iter: 122 01:29:13   -10.544177  +0.41  -3.95    +0.0000          26
iter: 123 01:30:56   -10.557110  -0.45  -3.44    -0.0000          26
iter: 124 01:31:32   -10.551372  +0.43  -2.62    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 125 01:33:26   -10.536864  -0.93  -2.58    +0.0000          28
iter: 126 01:34:20   -10.545430  -0.31  -5.41c   +0.0000          28
iter: 127 01:36:07   -10.552823  -1.11  -3.75    +0.0000          26
iter: 128 01:37:03   -10.556975  -0.54  -3.66    +0.0000          28
iter: 129 01:38:49   -10.562497  -1.44  -3.77    -0.0000          25
iter: 130 01:39:38   -10.565812  -0.76  -3.40    -0.0000          25
iter: 131 01:41:04   -10.570236  -1.58  -4.78c   +0.0000          24
iter: 132 01:42:00   -10.572749  -0.79  -6.90c   +0.0000          29
iter: 133 01:43:39   -10.576759  -1.59  -4.87c   -0.0000          24
iter: 134 01:44:35   -10.578778  -0.75  -4.32c   -0.0000          29
iter: 135 01:45:43   -10.582338c -1.49  -6.28c   -0.0000          24
iter: 136 01:46:10   -10.583721c -0.27  -2.72    -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 137 01:48:16   -10.563387  -0.36  -4.24c   -0.0000          33
iter: 138 01:49:09   -10.558508  +0.38  -3.06    -0.0000          27
iter: 139 01:50:53   -10.569301  -0.42  -3.29    -0.0000          26
iter: 140 01:51:47   -10.555518  +0.59  -2.52    +0.0000          28
iter: 141 01:53:34   -10.573061  -0.22  -3.48    -0.0000          24
iter: 142 01:54:25   -10.566650  +0.41  -4.69c   -0.0000          25
iter: 143 01:56:03   -10.577139  -0.43  -4.07c   -0.0000          24
iter: 144 01:56:52   -10.562065  +0.64  -5.15c   -0.0000          24
iter: 145 01:58:32   -10.579690  -0.21  -4.54c   -0.0000          24
iter: 146 01:59:23   -10.574909  +0.31  -5.11c   -0.0000          24
iter: 147 02:00:44   -10.583610  -0.55  -3.81    -0.0000          24
iter: 148 02:01:33   -10.566761  +0.66  -3.72    -0.0000          24
iter: 149 02:02:58   -10.585822  -0.25  -5.98c   -0.0000          23
iter: 150 02:03:43   -10.582773  +0.18  -4.33c   +0.0000          22
iter: 151 02:04:14   -10.467411  +1.53  -3.03    +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 152 02:06:03    -9.219362  -0.48  -1.76    -0.0000          31
MOM has detected variational collapse, occupied orbitals have changed
iter: 153 02:07:17    -9.949576  +2.08  -14.73c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 154 02:09:00   -10.522576  +1.06  -3.56    -0.0000          29
iter: 155 02:09:54   -10.576895  -1.12  -2.55    -0.0000          27
iter: 156 02:11:54   -10.594945  -1.80  -3.49    +0.0000          31
iter: 157 02:12:48   -10.600889  -0.79  -2.66    +0.0000          29
iter: 158 02:14:43   -10.605052  -1.58  -3.85    +0.0000          30
iter: 159 02:15:41   -10.606777c -0.37  -3.88    +0.0000          31
iter: 160 02:17:30   -10.611046c -1.29  -2.90    +0.0000          28
iter: 161 02:18:24   -10.612665c -1.05  -2.81    +0.0000          27
iter: 162 02:20:12   -10.615077c -1.91  -4.73c   -0.0000          26
iter: 163 02:21:06   -10.616371c -0.98  -3.78    -0.0000          28
iter: 164 02:22:41   -10.618996c -1.84  -3.89    -0.0000          24
iter: 165 02:23:35   -10.619971c -1.04  -4.18c   -0.0000          28
iter: 166 02:25:08   -10.622030c -1.88  -5.01c   -0.0000          21
iter: 167 02:25:57   -10.622543c -0.33  -3.22    +0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 168 02:26:45   -10.607729  +0.20  -14.53c   +0.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter: 169 02:28:23   -10.623724  -0.83  -5.27c   -0.0000          27
iter: 170 02:29:14   -10.625780  -1.64  -3.45    -0.0000          26
iter: 171 02:30:39   -10.626624c -2.39  -5.58c   -0.0000          19
iter: 172 02:31:04   -10.627794c -0.32  -4.00    -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 173 02:32:30    -9.247345  -0.16  -2.19    -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 174 02:33:47    -9.024453  +1.20  -14.94c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 175 02:35:28    -9.151827  -0.19  -1.89    +0.0000          29
iter: 176 02:36:29    -7.625006  +2.25  -2.32    +0.0000          32
iter: 177 02:38:22    -9.084861  +1.44  -1.82    +0.0000          30
iter: 178 02:39:13    -9.279740  +0.13  -1.94    -0.0000          25
iter: 179 02:41:08    -9.417936  -1.01  -2.48    -0.0000          33
iter: 180 02:42:08    -9.330199  +1.20  -1.93    -0.0000          32
iter: 181 02:43:59    -9.547830  -0.01  -3.05    -0.0000          30
iter: 182 02:44:56    -9.400398  +0.73  -2.67    -0.0000          29
iter: 183 02:46:48    -9.554087  +0.69  -3.33    -0.0000          29
iter: 184 02:47:47    -9.378498  -0.28  -2.15    -0.0000          31
iter: 185 02:49:54    -9.401512  +0.79  -1.96    +0.0000          36
iter: 186 02:50:57    -9.511773  +0.63  -2.31    +0.0000          34
iter: 187 02:52:53    -9.597489  +0.55  -2.59    -0.0000          30
iter: 188 02:53:59   -10.817220  +0.96  -2.19    -0.0000          35
iter: 189 02:55:06   -10.323071  +2.28  -14.86c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 190 02:56:13   -11.006213  +1.96  -15.34c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 191 02:56:56    -8.120874  +2.78  -15.44c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 192 02:58:10    -9.946507  +1.88  -15.48c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 193 02:58:55   -10.488166  +1.33  -15.48c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 194 03:00:12   -10.056236  +2.32  -15.36c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 195 03:01:21    -4.963413  +3.12  -15.36c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 196 03:02:13    -8.315536  +2.62  -15.59c   +0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 197 03:03:00    -9.733307  +2.49  -15.38c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 198 03:04:07   -11.409511  +1.77  -15.40c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 199 03:04:53   -10.367234  +1.68  -15.22c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 200 03:07:20   -12.905001  +1.36  -15.29c   -0.0000          69
MOM has detected variational collapse, occupied orbitals have changed
iter: 201 03:09:49   -17.596446  +1.00  -2.27    +0.0000          53
iter: 202 03:11:04   -18.275430  +0.90  -2.99    +0.0000          43
iter: 203 03:13:21   -18.446481  +0.00  -3.47    +0.0000          36
iter: 204 03:14:29   -18.491687  -0.07  -4.00c   +0.0000          37
iter: 205 03:16:25   -18.511072  -0.86  -4.08c   -0.0000          29
iter: 206 03:17:31   -18.523955  -0.45  -4.20c   -0.0000          35
iter: 207 03:19:25   -18.530014  -1.42  -5.19c   -0.0000          30
iter: 208 03:20:24   -18.532290  -1.14  -5.70c   -0.0000          31
iter: 209 03:22:10   -18.533696c -1.99  -4.89c   +0.0000          28
iter: 210 03:23:07   -18.534500c -1.38  -6.02c   +0.0000          31
iter: 211 03:24:43   -18.535136c -2.43  -5.70c   -0.0000          25
iter: 212 03:25:38   -18.535329c -2.15  -5.65c   -0.0000          29
iter: 213 03:27:13   -18.535466c -3.00  -6.38c   +0.0000          24
iter: 214 03:28:09   -18.535554c -2.25  -5.78c   +0.0000          29
iter: 215 03:29:41   -18.535633c -3.37  -6.25c   -0.0000          22
iter: 216 03:30:30   -18.535653c -3.08  -6.25c   -0.0000          24
iter: 217 03:32:00   -18.535668c -3.94  -7.17c   -0.0000          22
iter: 218 03:32:50   -18.535679c -3.07  -6.27c   -0.0000          25
iter: 219 03:33:36   -18.535687c -3.11  -5.96c   -0.0000          23
iter: 220 03:34:24   -18.535696c -3.51  -7.04c   -0.0000          24
iter: 221 03:35:09   -18.535697c -3.68  -4.95c   -0.0000          22
iter: 222 03:35:58   -18.535698c -4.37  -6.52c   +0.0000          15
iter: 223 03:36:03   -18.535698c -6.23c -6.47c   +0.0000           2

Occupied states converged after 22 KS and 25 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 223 iterations.

Dipole moment: (-0.000003, -0.000001, -0.569782) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.000047)
   1 C  ( 0.000000,  0.000000, -0.000054)
   2 H  ( 0.000000,  0.000000,  0.000013)
   3 H  ( 0.000000,  0.000000,  0.000011)

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

Kinetic:        +11.842503
Potential:      -15.147586
External:        +0.000000
XC:             -19.153853
Entropy (-ST):   +0.000000
Local:           +0.356031
SIC:             +3.567207
--------------------------
Free energy:    -18.535698
Extrapolated:   -18.535698

Spin contamination: 0.017057 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.32427    1.00000    -33.32438    1.00000
    1    -22.70522    1.00000    -22.70535    1.00000
    2    -18.92595    1.00000    -18.92609    1.00000
    3    -17.61833    1.00000    -17.61831    1.00000
    4    -16.24571    1.00000    -16.24548    1.00000
    5    -12.64249    1.00000    -12.64278    1.00000
    6     -2.64264    0.00000     -2.73157    0.00000
    7     -0.25858    0.00000     -0.42577    0.00000
    8      0.35006    0.00000      0.26217    0.00000
    9      0.50407    0.00000      0.33740    0.00000
   10      0.57624    0.00000      0.55017    0.00000
   11      0.75627    0.00000      0.69541    0.00000
   12      0.81894    0.00000      0.71064    0.00000
   13      0.88747    0.00000      0.79330    0.00000
   14      1.26928    0.00000      0.84590    0.00000
   15     20.41139    0.00000      0.86214    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    2    -22.10322    1.00000    2    -22.09902    1.00000
    5    -22.09584    1.00000    0    -22.09746    1.00000
    0    -19.90620    1.00000    5    -19.90626    1.00000
    4    -19.90612    1.00000    1    -19.90622    1.00000
    3    -18.72556    1.00000    3    -18.72679    1.00000
    1    -18.72501    1.00000    4    -18.72665    1.00000
    7     -0.89185    0.00000    8     -2.18905    0.00000
    8     -0.33657    0.00000   11     -0.31250    0.00000
    9      0.01450    0.00000   10      0.04307    0.00000
   10      0.53844    0.00000    9      0.31106    0.00000
    6      0.56759    0.00000    7      0.53942    0.00000
   12      0.61296    0.00000   12      0.66603    0.00000
   11      1.46894    0.00000   15      0.66784    0.00000
   13      3.20408    0.00000   13      0.70662    0.00000
   15      3.21556    0.00000    6      0.71015    0.00000
   14     14.27886    0.00000   14      0.75713    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.591155  -9.722819  -0.131664    1.000  1.000
band:   1   10.746200 -11.147410  -0.401210    1.000  1.000
band:   2    9.660101 -10.018918  -0.358816    1.000  1.000
band:   3   10.746887 -11.148086  -0.401199    1.000  1.000
band:   4    9.591120  -9.722786  -0.131665    1.000  1.000
band:   5    9.658422 -10.017433  -0.359011    1.000  1.000
---------------------------------------------------------
Total       59.993886 -61.777452  -1.783566


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.658650 -10.017626  -0.358976    1.000  1.000
band:   1    9.591112  -9.722790  -0.131678    1.000  1.000
band:   2    9.659006 -10.017942  -0.358935    1.000  1.000
band:   3   10.747478 -11.148661  -0.401184    1.000  1.000
band:   4   10.747320 -11.148509  -0.401189    1.000  1.000
band:   5    9.591132  -9.722810  -0.131678    1.000  1.000
---------------------------------------------------------
Total       59.994698 -61.778339  -1.783641


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.030     0.030   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.495     0.001   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:                                0.039     0.039   0.0% |
 Hartree integrate/restrict:                 0.020     0.020   0.0% |
 Poisson:                                    0.109     0.003   0.0% |
  Communicate from 1D:                       0.025     0.025   0.0% |
  Communicate from 2D:                       0.022     0.022   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.022     0.022   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 0.324     0.324   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               15663.443    15.345   0.1% |
 Apply hamiltonian:                          0.060     0.060   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.017     0.017   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.005     0.005   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               15646.143    50.310   0.3% |
  Get Search Direction:                    100.412   100.412   0.6% |
  Inner loop:                            15485.083   325.477   2.1% ||
   Density:                                  7.208     0.005   0.0% |
    Atomic density matrices:                 1.241     1.241   0.0% |
    Mix:                                     4.138     4.138   0.0% |
    Multipole moments:                       0.148     0.148   0.0% |
    Pseudo density:                          1.678     1.673   0.0% |
     Symmetrize density:                     0.004     0.004   0.0% |
   Energy and gradients:                 12129.617   111.096   0.7% |
    KS e/g grid calculations:              401.054    48.915   0.3% |
     Apply hamiltonian:                    352.139   352.139   2.2% ||
    SIC e/g grid calculations:           11534.267   123.784   0.8% |
     Get Pseudo Potential:                6551.328  6551.328  41.8% |----------------|
     PAW:                                 4859.155  4859.155  31.0% |-----------|
    Unitary gradients:                      83.199    83.199   0.5% |
   Hamiltonian:                            112.373     0.281   0.0% |
    Atomic:                                  0.049     0.049   0.0% |
     XC Correction:                          0.001     0.001   0.0% |
    Calculate atomic Hamiltonians:           0.076     0.076   0.0% |
    Communicate:                             8.398     8.398   0.1% |
    Hartree integrate/restrict:              3.879     3.879   0.0% |
    New Kinetic Energy:                      5.527     5.527   0.0% |
    Poisson:                                23.275     0.710   0.0% |
     Communicate from 1D:                    5.330     5.330   0.0% |
     Communicate from 2D:                    4.330     4.330   0.0% |
     Communicate to 1D:                      4.023     4.023   0.0% |
     Communicate to 2D:                      5.173     5.173   0.0% |
     FFT 1D:                                 1.439     1.439   0.0% |
     FFT 2D:                                 2.269     2.269   0.0% |
    XC 3D grid:                             70.456    70.456   0.4% |
    vbar:                                    0.432     0.432   0.0% |
   Unitary matrix:                           3.112     3.112   0.0% |
   Update Kohn-Sham energy:               2907.272     0.279   0.0% |
    Density:                               169.867     0.129   0.0% |
     Atomic density matrices:               27.524    27.524   0.2% |
     Mix:                                   99.678    99.678   0.6% |
     Multipole moments:                      2.157     2.157   0.0% |
     Pseudo density:                        40.379    40.273   0.3% |
      Symmetrize density:                    0.105     0.105   0.0% |
    Hamiltonian:                          2737.126     6.864   0.0% |
     Atomic:                                 1.264     1.245   0.0% |
      XC Correction:                         0.019     0.019   0.0% |
     Calculate atomic Hamiltonians:          1.987     1.987   0.0% |
     Communicate:                          214.848   214.848   1.4% ||
     Hartree integrate/restrict:            95.149    95.149   0.6% |
     New Kinetic Energy:                   136.389   136.389   0.9% |
     Poisson:                              564.805    17.819   0.1% |
      Communicate from 1D:                 123.210   123.210   0.8% |
      Communicate from 2D:                 106.622   106.622   0.7% |
      Communicate to 1D:                    97.103    97.103   0.6% |
      Communicate to 2D:                   125.903   125.903   0.8% |
      FFT 1D:                               36.488    36.488   0.2% |
      FFT 2D:                               57.660    57.660   0.4% |
     XC 3D grid:                          1705.165  1705.165  10.9% |---|
     vbar:                                  10.654    10.654   0.1% |
   projections:                              0.024     0.024   0.0% |
  Orthonormalize:                           10.338     0.101   0.0% |
   calc_s_matrix:                            1.811     1.811   0.0% |
   inverse-cholesky:                         2.044     2.044   0.0% |
   projections:                              0.063     0.063   0.0% |
   rotate_psi_s:                             6.320     6.320   0.0% |
 Hamiltonian:                                0.435     0.001   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:                               0.034     0.034   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.021     0.021   0.0% |
  Poisson:                                   0.088     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.019     0.019   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.270     0.270   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.043     0.000   0.0% |
  Orthonormalize:                            0.043     0.000   0.0% |
   calc_s_matrix:                            0.007     0.007   0.0% |
   inverse-cholesky:                         0.008     0.008   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.028     0.028   0.0% |
 SIC e/g grid calculations:                  1.393     0.029   0.0% |
  Get Pseudo Potential:                      0.758     0.758   0.0% |
  PAW:                                       0.607     0.607   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.944     7.944   0.1% |
-------------------------------------------------------------------
Total:                                             15671.914 100.0%

Memory usage: 2.50 GiB
Date: Fri Sep 29 03:36:07 2023
