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

User:   aes38@compute-48
Date:   Thu Sep 28 23:14:49 2023
Arch:   x86_64
Pid:    92740
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/trials/fromgroundpbe/fifthext/spinflip/larger
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: 181.79 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: 0.25,
                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}

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: 268.55 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 23:17:13   -10.238787  -1.90  -2.80    -0.0000          22
iter:   2 23:18:10   -10.241465  -2.34  -5.46c   -0.0000          30
iter:   3 23:18:56   -10.241617c -2.07  -4.35c   -0.0000          24
iter:   4 23:19:24   -10.241917c -2.82  -4.82c   -0.0000          14
iter:   5 23:19:56   -10.242027c -2.85  -4.71c   -0.0000          17
iter:   6 23:20:18   -10.241980c -1.64  -4.60c   -0.0000          11
iter:   7 23:20:52   -10.241209c -0.66  -4.73c   -0.0000          17
iter:   8 23:21:22   -10.242138c -2.96  -3.22    -0.0000          14
iter:   9 23:21:28   -10.242148c -2.84  -5.22c   -0.0000           3
iter:  10 23:21:52   -10.242129c -1.97  -3.32    -0.0000          12
iter:  11 23:22:17   -10.241835c -1.09  -4.34c   -0.0000          13
iter:  12 23:22:22   -10.242176c -2.74  -4.47c   +0.0000           2
iter:  13 23:22:26   -10.242187c -3.83  -4.51c   +0.0000           2
iter:  14 23:22:49   -10.242179c -2.36  -4.62c   +0.0000          11
iter:  15 23:23:10   -10.242182c -2.33  -4.47c   +0.0000          10
iter:  16 23:23:35   -10.242001c -1.30  -4.77c   +0.0000          13
iter:  17 23:23:40   -10.242205c -3.35  -4.16c   +0.0000           2
iter:  18 23:23:46   -10.242207c -4.38  -5.04c   +0.0000           2
iter:  19 23:24:07   -10.242204c -2.92  -4.22c   +0.0000          10
iter:  20 23:24:26   -10.242206c -3.09  -4.06c   +0.0000           9
iter:  21 23:24:48   -10.242194c -2.44  -5.12c   +0.0000          11
iter:  22 23:24:53   -10.242208c -3.94  -4.94c   +0.0000           2
iter:  23 23:24:58   -10.242208c -3.65  -4.91c   +0.0000           2
iter:  24 23:25:13   -10.242205c -3.05  -4.20c   +0.0000           7
iter:  25 23:25:38   -10.242190c -2.45  -3.87    +0.0000          13
iter:  26 23:26:06   -10.242142c -1.95  -4.02c   +0.0000          14
iter:  27 23:27:00   -10.239540c -0.39  -4.09c   +0.0000          29
iter:  28 23:27:49   -10.233009  +0.15  -4.39c   +0.0000          26
iter:  29 23:28:45   -10.218104  +0.57  -5.24c   +0.0000          30
iter:  30 23:29:40   -10.203892  +0.80  -3.76    +0.0000          30
iter:  31 23:31:13   -10.118428  +1.34  -3.97    +0.0000          50
iter:  32 23:35:06   -10.144778  +1.38  -2.36    +0.0000         118
iter:  33 23:37:34   -10.234241  +0.71  -4.38c   -0.0000          35
iter:  34 23:38:36   -10.221524  +1.07  -4.21c   -0.0000          33
iter:  35 23:40:05   -10.238979  +1.12  -5.51c   -0.0000          46
iter:  36 23:41:28    -9.653569  +2.15  -5.09c   -0.0000          43
iter:  37 23:42:28   -10.274444  +0.77  -4.66c   -0.0000          31
iter:  38 23:43:18   -10.306845  -0.82  -4.92c   -0.0000          26
iter:  39 23:44:19   -10.232472  +1.33  -3.46    -0.0000          31
iter:  40 23:45:40   -10.158166  +1.63  -4.13c   -0.0000          41
iter:  41 23:47:07   -10.192811  +1.62  -5.13c   -0.0000          45
iter:  42 23:49:49   -10.004461  +1.97  -1.77    -0.0000          81
MOM has detected variational collapse, occupied orbitals have changed
iter:  43 23:53:35    -9.801372  +1.39  -14.60c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  44 23:54:40   -10.205170  +1.21  -15.52c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  45 23:55:40   -10.196672  +1.62  -15.33c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  46 23:56:23    -9.733969  +2.16  -15.13c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  47 23:57:47    -8.375355  +2.68  -15.19c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  48 23:58:28    -4.046025  +3.18  -15.07c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  49 23:59:15    12.974444  +3.74  -15.20c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  50 23:59:56    80.676753  +4.33  -15.41c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  51 00:00:42   107.806170  +4.42  -15.50c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  52 00:01:24   196.094928  +4.64  -15.21c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  53 00:02:04   286.770343  +4.75  -15.55c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  54 00:02:43   423.810320  +4.85  -15.60c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  55 00:04:06   249.005942  +4.61  -15.38c   +0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter:  56 00:04:59   106.866759  +4.26  -15.45c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  57 00:05:51    74.540503  +4.12  -15.46c   +0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter:  58 00:06:39    26.989032  +3.75  -15.06c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  59 00:07:24   259.505236  +4.65  -15.24c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  60 00:08:35   941.699102  +5.09  -15.40c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter:  61 00:09:22   192.904252  +4.43  -15.30c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  62 00:10:40   227.997232  +4.48  -14.80c   -0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter:  63 00:11:36   169.955479  +4.35  -15.47c   +0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter:  64 00:12:20    14.063130  +3.47  -15.37c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  65 00:13:32    47.608099  +3.86  -14.83c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter:  66 00:14:20   182.718909  +4.38  -15.38c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  67 00:15:12   108.218568  +4.15  -15.36c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter:  68 00:16:01    60.227896  +3.91  -15.11c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter:  69 00:16:57    40.258767  +3.77  -15.31c   +0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter:  70 00:17:49   128.053434  +4.21  -15.20c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter:  71 00:18:44   873.967133  +5.01  -15.24c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  72 00:20:06   789.700817  +5.00  -14.81c   +0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter:  73 00:21:16   491.916889  +4.86  -14.97c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter:  74 00:22:26   306.953832  +4.65  -15.54c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter:  75 00:23:16   614.391347  +4.87  -15.34c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter:  76 00:28:06    -3.792113  +2.53  -1.92    +0.0000          45
MOM has detected variational collapse, occupied orbitals have changed
iter:  77 00:29:45   925.076139  +4.95  -14.89c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter:  78 00:30:34   532.217889  +4.72  -15.40c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  79 00:31:40   116.880968  +4.12  -15.55c   +0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter:  80 00:32:53   509.571689  +4.66  -15.56c   +0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter:  81 00:33:49    73.793561  +3.89  -15.24c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter:  82 00:34:49    66.791581  +3.87  -15.39c   +0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter:  83 00:36:01    12.998541  +3.36  -15.46c   +0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter:  84 00:36:49    30.913590  +3.59  -15.60c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  85 00:37:34    63.850695  +3.86  -15.40c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  86 00:38:42    43.819831  +3.72  -14.84c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  87 00:39:55    47.402587  +3.75  -15.26c   +0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter:  88 00:40:46   125.589966  +4.09  -15.19c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter:  89 00:41:35   903.022123  +4.84  -15.40c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter:  90 00:42:27    76.587584  +3.89  -15.03c   +0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter:  91 00:43:09    77.544457  +3.89  -15.36c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  92 00:44:02   278.606483  +4.39  -15.34c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter:  93 00:44:53   387.767350  +4.49  -15.07c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter:  94 00:45:42   152.440265  +4.15  -15.34c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  95 00:46:31   186.473008  +4.24  -15.30c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter:  96 00:47:16    37.700208  +3.64  -15.24c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  97 00:48:02    67.504343  +3.84  -15.45c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  98 00:48:51   266.468526  +4.38  -14.93c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter:  99 00:50:00   113.373579  +4.04  -15.34c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 100 00:51:00   188.248324  +4.26  -15.20c   -0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 101 00:51:50    36.327372  +3.62  -15.42c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 102 00:53:05    69.591155  +3.88  -15.36c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 103 00:53:49    -3.025680  +2.73  -15.23c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 104 00:54:46   102.844386  +4.07  -15.49c   +0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 105 00:55:37   164.401122  +4.24  -15.23c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 106 00:56:51    66.302328  +3.86  -15.32c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 107 00:57:38    54.751200  +3.78  -15.31c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 108 00:58:26    -0.202894  +2.93  -15.31c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 109 00:59:13    16.345076  +3.42  -15.38c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 110 01:00:31    43.107164  +3.72  -15.46c   -0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 111 01:02:00    82.936308  +3.94  -15.25c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 112 01:02:54    98.522013  +4.01  -15.34c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 113 01:05:28  1391.508386  +4.97  -15.04c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 114 01:06:59   491.642704  +4.62  -14.96c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 115 01:07:47    89.034676  +3.93  -15.43c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 116 01:08:29   629.781414  +4.66  -15.16c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 117 01:09:17   662.064615  +4.73  -15.56c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 118 01:10:34   211.657637  +4.30  -15.30c   -0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 119 01:11:22    29.671434  +3.55  -15.33c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 120 01:12:32   847.945659  +4.84  -15.24c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 121 01:13:20    62.660236  +3.80  -15.21c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 122 01:14:07  1758.734324  +4.97  -15.33c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 123 01:15:52    38.658991  +3.65  -14.80c   +0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter: 124 01:22:32     5.966259  +2.85  -1.97    -0.0000         101
MOM has detected variational collapse, occupied orbitals have changed
iter: 125 01:23:52    23.544129  +3.48  -14.88c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 126 01:25:05    -7.112426  +2.62  -15.04c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 127 01:26:15   297.338272  +4.45  -15.34c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 128 01:27:01    82.805282  +3.96  -15.48c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 129 01:31:35    -0.607881  +2.85  -1.84    +0.0000          38
MOM has detected variational collapse, occupied orbitals have changed
iter: 130 01:33:24   454.610947  +4.57  -14.84c   -0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 131 01:38:17    -2.251958  +2.71  -1.98    -0.0000          31
MOM has detected variational collapse, occupied orbitals have changed
iter: 132 01:39:55    84.173883  +3.90  -15.03c   -0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 133 01:41:16   203.258440  +4.24  -14.75c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 134 01:42:37   686.482585  +4.68  -15.48c   -0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 135 01:44:26   588.617343  +4.66  -14.81c   -0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 136 01:45:23   125.913308  +4.05  -15.52c   +0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 137 01:46:37   144.884448  +4.11  -15.02c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 138 01:48:20    32.508097  +3.53  -14.96c   -0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 139 01:49:45     4.185164  +2.93  -14.64c   +0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 140 01:51:21   202.242141  +4.25  -14.46c   +0.0000          33
MOM has detected variational collapse, occupied orbitals have changed
iter: 141 01:52:51    91.500217  +3.90  -14.75c   -0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 142 01:54:22   461.138073  +4.57  -14.73c   -0.0000          26
MOM has detected variational collapse, occupied orbitals have changed
iter: 143 01:56:01   109.684241  +4.00  -14.63c   -0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 144 01:57:12  1918.816526  +5.04  -15.30c   -0.0000          32
MOM has detected variational collapse, occupied orbitals have changed
iter: 145 01:58:44    13.150961  +3.17  -14.64c   +0.0000          32
MOM has detected variational collapse, occupied orbitals have changed
iter: 146 02:00:17   112.294882  +4.02  -15.04c   +0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 147 02:03:18    -1.244270  +2.84  -14.79c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 148 02:11:14    -3.218045  +2.79  -2.19    +0.0000         135
iter: 149 02:15:27    -1.253062  +2.73  -2.23    +0.0000         131
iter: 150 02:20:42   150.450154  +4.17  -14.81c   -0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 151 02:28:37    -8.745162  +2.35  -2.26    +0.0000         135
iter: 152 02:32:40    -3.368944  +1.90  -2.08    +0.0000         125
iter: 153 02:34:53   108.156828  +4.07  -15.03c   -0.0000          43
MOM has detected variational collapse, occupied orbitals have changed
iter: 154 02:42:26   -11.430973  +2.18  -2.31    -0.0000         123
iter: 155 02:46:40    -5.753077  +1.57  -2.24    -0.0000         131
iter: 156 02:48:27   295.007178  +4.46  -14.68c   +0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 157 02:49:28     9.920475  +3.15  -14.74c   -0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 158 02:50:48    33.741412  +3.65  -14.80c   +0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 159 02:51:46    10.993114  +3.42  -15.27c   -0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 160 02:52:39    23.960689  +3.52  -15.36c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 161 02:53:31    11.059730  +3.34  -15.26c   +0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 162 02:54:26    10.640773  +3.28  -15.12c   -0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 163 02:55:23    57.229276  +3.84  -15.21c   +0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 164 02:56:18   150.585273  +4.22  -15.41c   -0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 165 02:57:36    23.085313  +3.46  -15.39c   -0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 166 02:59:04    36.317856  +3.64  -14.60c   +0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 167 03:02:11   112.474856  +4.09  -15.32c   +0.0000          27
MOM has detected variational collapse, occupied orbitals have changed
iter: 168 03:06:49     3.030507  +2.66  -1.75    +0.0000          41
MOM has detected variational collapse, occupied orbitals have changed
iter: 169 03:08:23   313.585453  +4.49  -14.76c   +0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 170 03:13:34     4.680491  +2.44  -1.98    -0.0000          44
MOM has detected variational collapse, occupied orbitals have changed
iter: 171 03:15:46   296.329364  +4.46  -14.64c   -0.0000          37
MOM has detected variational collapse, occupied orbitals have changed
iter: 172 03:17:45   146.622154  +4.20  -14.89c   -0.0000          39
MOM has detected variational collapse, occupied orbitals have changed
iter: 173 03:19:31    36.191238  +3.65  -15.23c   -0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter: 174 03:20:54    73.747361  +3.93  -14.88c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 175 03:21:56    -1.827814  +3.07  -15.12c   -0.0000          26
MOM has detected variational collapse, occupied orbitals have changed
iter: 176 03:29:30   -13.319291  +1.86  -2.16    -0.0000         123
iter: 177 03:33:28    -2.365116  +2.35  -1.94    -0.0000         120
MOM has detected variational collapse, occupied orbitals have changed
iter: 178 03:35:40    18.694308  +3.42  -14.77c   -0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 179 03:36:49    26.633478  +3.57  -15.36c   -0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter: 180 03:38:00    55.915678  +3.79  -14.94c   -0.0000          32
MOM has detected variational collapse, occupied orbitals have changed
iter: 181 03:39:07    27.740180  +3.60  -15.19c   +0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter: 182 03:46:45   -12.405725  +1.85  -2.18    +0.0000         127
iter: 183 03:50:45    10.832345  +2.33  -2.01    +0.0000         122
iter: 184 03:53:11   298.079369  +4.45  -15.07c   +0.0000          32
MOM has detected variational collapse, occupied orbitals have changed
iter: 185 03:54:52    25.089334  +3.54  -15.48c   -0.0000          37
MOM has detected variational collapse, occupied orbitals have changed
iter: 186 03:56:04    18.885664  +3.40  -14.96c   +0.0000          32
MOM has detected variational collapse, occupied orbitals have changed
iter: 187 03:57:41    38.115114  +3.68  -14.72c   -0.0000          27
MOM has detected variational collapse, occupied orbitals have changed
iter: 188 03:58:33   175.877843  +4.25  -15.08c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 189 03:59:27   292.585586  +4.44  -15.03c   +0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 190 04:01:15  1334.973739  +4.96  -14.73c   +0.0000          39
MOM has detected variational collapse, occupied orbitals have changed
iter: 191 04:02:27   543.263901  +4.66  -14.49c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 192 04:04:15    65.744606  +3.85  -14.69c   +0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 193 04:12:00   -10.210327  +2.26  -2.01    -0.0000         130
iter: 194 04:13:14    19.011925  +3.35  -1.72    +0.0000          46
MOM has detected variational collapse, occupied orbitals have changed
iter: 195 04:15:17    34.782164  +3.58  -14.51c   -0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter: 196 04:16:53     1.848558  +2.88  -14.97c   -0.0000          26
MOM has detected variational collapse, occupied orbitals have changed
iter: 197 04:18:41    62.628667  +3.83  -15.03c   +0.0000          27
MOM has detected variational collapse, occupied orbitals have changed
iter: 198 04:19:49    45.390207  +3.70  -15.15c   +0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter: 199 04:21:10    85.257637  +3.96  -14.79c   +0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 200 04:23:41    17.855458  +3.36  -14.77c   +0.0000          42
MOM has detected variational collapse, occupied orbitals have changed
iter: 201 04:24:57   249.280441  +4.42  -15.21c   -0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 202 04:25:53   917.849181  +4.91  -15.45c   -0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 203 04:27:55    34.694317  +3.53  -15.58c   -0.0000          53
MOM has detected variational collapse, occupied orbitals have changed
iter: 204 04:29:19   266.076283  +4.43  -14.77c   -0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 205 04:30:31   117.955795  +4.09  -14.76c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 206 04:31:27    53.060499  +3.75  -15.47c   -0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 207 04:32:58    29.586406  +3.54  -14.78c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 208 04:34:33    24.215903  +3.54  -14.73c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 209 04:36:23    15.004785  +3.42  -15.34c   -0.0000          31
MOM has detected variational collapse, occupied orbitals have changed
iter: 210 04:38:39    29.676847  +3.65  -14.90c   -0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 211 04:40:06    45.574191  +3.76  -15.55c   -0.0000          27
MOM has detected variational collapse, occupied orbitals have changed
iter: 212 04:47:52    -6.892563  +2.26  -1.96    -0.0000         123
iter: 213 04:49:11     8.022593  +2.61  -1.70    -0.0000          45
MOM has detected variational collapse, occupied orbitals have changed
iter: 214 04:51:24    76.584301  +3.94  -15.04c   +0.0000          33
MOM has detected variational collapse, occupied orbitals have changed
iter: 215 04:52:42   322.605452  +4.49  -14.99c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 216 04:53:29    83.731162  +3.93  -15.14c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 217 04:54:25    84.703514  +3.95  -15.30c   -0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 218 04:55:15   601.940159  +4.69  -15.35c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 219 04:56:09  1495.605051  +4.95  -14.94c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 220 05:00:59    32.193329  +3.49  -1.75    +0.0000          34
MOM has detected variational collapse, occupied orbitals have changed
iter: 221 05:09:33   -15.379474  +1.07  -2.14    +0.0000         140
iter: 222 05:10:48    -0.889544  +2.51  -1.85    +0.0000          43
MOM has detected variational collapse, occupied orbitals have changed
iter: 223 05:12:27    53.109097  +3.69  -14.82c   -0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 224 05:13:43    75.112592  +3.84  -15.45c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 225 05:21:58   -15.855925  +1.33  -2.72    -0.0000         136
iter: 226 05:25:59   -14.324379  +1.43  -2.61    +0.0000         122
iter: 227 05:35:46    -8.591195  +2.04  -2.00    +0.0000         164
iter: 228 05:36:46    45.568473  +3.69  -1.84    +0.0000          36
MOM has detected variational collapse, occupied orbitals have changed
iter: 229 05:39:24   693.698712  +4.68  -14.79c   +0.0000          36
MOM has detected variational collapse, occupied orbitals have changed
iter: 230 05:41:06   108.371569  +4.01  -14.66c   +0.0000          38
MOM has detected variational collapse, occupied orbitals have changed
iter: 231 05:41:56     6.909165  +3.01  -15.35c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 232 05:42:43    86.821154  +3.92  -15.10c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 233 05:43:30    39.682212  +3.65  -15.35c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 234 05:44:23   197.427089  +4.28  -15.25c   +0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 235 05:45:34   177.004723  +4.24  -14.51c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 236 05:46:33    -2.638858  +2.35  -15.20c   -0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 237 05:47:19    76.580522  +3.92  -15.46c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 238 05:48:47    22.933738  +3.50  -15.50c   -0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter: 239 05:49:53    -2.479639  +2.93  -14.83c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 240 05:50:45    43.194233  +3.72  -15.21c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 241 05:51:34     8.504463  +3.24  -15.57c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 242 05:52:19    34.871540  +3.64  -15.25c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 243 05:53:07    -4.352101  +2.57  -15.37c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 244 05:54:00    78.177527  +3.95  -15.25c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 245 05:55:31   388.804504  +4.59  -15.26c   -0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter: 246 05:57:24    18.925470  +3.37  -14.76c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 247 05:58:58   122.105716  +4.13  -15.08c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 248 06:00:12   130.146937  +4.14  -15.41c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 249 06:01:45   226.153120  +4.37  -14.57c   -0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 250 06:03:02  1089.588947  +5.00  -14.75c   +0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 251 06:04:18   118.277311  +4.13  -14.80c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 252 06:05:56   203.352831  +4.35  -14.96c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 253 06:07:04   305.899880  +4.52  -14.60c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 254 06:08:23    33.574448  +3.55  -14.83c   -0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 255 06:09:51   712.996608  +4.91  -14.94c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 256 06:11:00   227.729237  +4.40  -15.44c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 257 06:12:08   919.067199  +4.94  -14.76c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 258 06:13:08   394.021521  +4.56  -14.82c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 259 06:14:28    37.261737  +3.60  -14.98c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 260 06:15:48   552.707785  +4.70  -14.70c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 261 06:17:22   139.090091  +4.14  -14.89c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 262 06:18:22    70.931241  +3.87  -15.19c   +0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 263 06:19:33  1171.936743  +4.96  -15.01c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 264 06:21:05   234.739437  +4.36  -15.12c   +0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 265 06:22:21   283.446251  +4.42  -14.82c   +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 266 06:24:44   243.017650  +4.37  -14.83c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 267 06:26:06   202.353741  +4.29  -14.88c   +0.0000          26
MOM has detected variational collapse, occupied orbitals have changed
iter: 268 06:27:33    67.201215  +3.83  -14.90c   +0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 269 06:28:55    22.231950  +3.44  -14.69c   +0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 270 06:30:12    43.745622  +3.65  -15.03c   +0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 271 06:31:03   121.968722  +4.09  -14.90c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 272 06:31:59   344.397676  +4.52  -15.17c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 273 06:33:20    49.165632  +3.70  -14.85c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 274 06:35:12    33.078581  +3.60  -14.62c   +0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter: 275 06:36:33   446.937650  +4.66  -15.11c   -0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 276 06:37:28   408.604954  +4.60  -15.30c   -0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 277 06:38:19   199.567652  +4.30  -15.25c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 278 06:39:35   909.002323  +4.87  -14.81c   +0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 279 06:40:48   270.966856  +4.40  -14.89c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 280 06:41:55   238.332332  +4.35  -15.19c   -0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter: 281 06:43:41   429.093814  +4.57  -15.00c   -0.0000          40
MOM has detected variational collapse, occupied orbitals have changed
iter: 282 06:44:56   206.805512  +4.29  -14.72c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 283 06:52:32     0.692748  +2.60  -1.88    -0.0000         124
MOM has detected variational collapse, occupied orbitals have changed
iter: 284 07:00:45   -15.006402  +1.57  -2.58    +0.0000         130
iter: 285 07:04:51   -13.158655  +2.10  -2.00    +0.0000         125
iter: 286 07:12:59   -16.767209  +1.39  -2.25    -0.0000         118
iter: 287 07:16:52   -16.382522  +1.55  -2.16    -0.0000         117
iter: 288 07:24:33   -15.536846  +1.82  -2.18    +0.0000         116
iter: 289 07:28:06    -4.018089  +2.17  -1.63    +0.0000         109
MOM has detected variational collapse, occupied orbitals have changed
iter: 290 07:36:05   -16.288914  +1.32  -2.20    -0.0000         123
iter: 291 07:40:04   -14.622545  +2.05  -2.12    -0.0000         120
iter: 292 07:48:04   -13.687784  +1.80  -2.15    +0.0000         123
iter: 293 07:52:06   -14.252380  +2.12  -2.25    +0.0000         124
iter: 294 07:57:21     4.504600  +2.81  -1.84    +0.0000          38
MOM has detected variational collapse, occupied orbitals have changed
iter: 295 08:05:51   -15.379359  +1.79  -2.34    -0.0000         141
iter: 296 08:09:51   -16.058282  +1.76  -2.23    -0.0000         122
iter: 297 08:15:04    11.144939  +2.67  -1.77    -0.0000          43
MOM has detected variational collapse, occupied orbitals have changed
iter: 298 08:16:43   303.769445  +4.40  -14.66c   -0.0000          33
MOM has detected variational collapse, occupied orbitals have changed
iter: 299 08:18:15   239.911431  +4.29  -14.55c   +0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter: 300 08:21:14   219.698155  +4.26  -15.47c   +0.0000          49
MOM has detected variational collapse, occupied orbitals have changed
iter: 301 08:23:23   344.381218  +4.44  -15.26c   +0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter: 302 08:25:01   349.460969  +4.43  -14.88c   +0.0000          22
MOM has detected variational collapse, occupied orbitals have changed
iter: 303 08:26:19    32.669021  +3.44  -15.45c   -0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 304 08:28:11   110.820217  +4.00  -14.76c   -0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter: 305 08:29:30    15.424568  +3.29  -15.26c   -0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 306 08:31:07   288.573378  +4.35  -15.15c   -0.0000          37
MOM has detected variational collapse, occupied orbitals have changed
iter: 307 08:33:14    97.561561  +3.91  -14.52c   -0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 308 08:34:14   479.674859  +4.52  -15.40c   -0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 309 08:36:09   202.021641  +4.19  -15.52c   +0.0000          49
MOM has detected variational collapse, occupied orbitals have changed
iter: 310 08:37:12     5.507581  +2.94  -15.42c   -0.0000          26
MOM has detected variational collapse, occupied orbitals have changed
iter: 311 08:45:32   -15.029843  +1.85  -2.48    -0.0000         139
iter: 312 08:49:45    -7.244848  +2.11  -2.48    +0.0000         130
iter: 313 08:58:05   -12.884499  +1.91  -2.42    -0.0000         123
iter: 314 09:02:34     0.044025  +1.80  -2.24    +0.0000         143
iter: 315 09:05:41   623.883683  +4.60  -14.60c   -0.0000          66
MOM has detected variational collapse, occupied orbitals have changed
iter: 316 09:13:48   -11.224957  +2.37  -2.25    -0.0000         144
iter: 317 09:18:17   -15.681896  +1.81  -2.45    -0.0000         144
iter: 318 09:22:23   -18.256418  +0.25  -5.79c   -0.0000          47
iter: 319 09:23:55   -18.348115  +1.55  -5.33c   +0.0000          48
iter: 320 09:25:16   -17.664895  +2.30  -5.40c   +0.0000          41
iter: 321 09:26:28   -18.498182  +0.74  -5.37c   +0.0000          37
iter: 322 09:27:25   -18.524800  -1.20  -4.83c   +0.0000          30
iter: 323 09:28:32   -18.526104  +0.12  -5.32c   +0.0000          35
iter: 324 09:29:42   -18.533455  -0.51  -4.92c   +0.0000          36
iter: 325 09:30:52   -18.535016  -1.14  -5.32c   +0.0000          36
iter: 326 09:31:48   -18.535291c -1.14  -5.19c   +0.0000          29
iter: 327 09:32:34   -18.535644c -2.23  -4.51c   -0.0000          22
iter: 328 09:33:15   -18.535675c -2.92  -6.69c   -0.0000          20
iter: 329 09:34:09   -18.535692c -3.63  -6.60c   -0.0000          26
iter: 330 09:34:55   -18.535639c -1.87  -5.84c   +0.0000          23
iter: 331 09:35:37   -18.535698c -4.32  -6.51c   +0.0000          21
iter: 332 09:35:52   -18.535698c -5.23  -7.19c   +0.0000           7
iter: 333 09:36:33   -18.535698c -4.21  -6.63c   +0.0000          20
iter: 334 09:36:52   -18.535697c -3.46  -6.76c   +0.0000           9
iter: 335 09:37:12   -18.535698c -5.22  -7.16c   +0.0000          10
iter: 336 09:37:51   -18.535699c -6.38c -6.50c   +0.0000          19

Occupied states converged after 456 KS and 604 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 336 iterations.

Dipole moment: (-0.000002, 0.000002, -0.569783) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.000013)
   1 C  ( 0.000000,  0.000000, -0.000024)
   2 H  ( 0.000000,  0.000000,  0.000004)
   3 H  ( 0.000000,  0.000000,  0.000011)

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

Kinetic:        +11.842832
Potential:      -15.147866
External:        +0.000000
XC:             -19.153898
Entropy (-ST):   +0.000000
Local:           +0.356031
SIC:             +3.567203
--------------------------
Free energy:    -18.535699
Extrapolated:   -18.535699

Spin contamination: 0.017044 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.32431    1.00000    -33.32430    1.00000
    1    -22.70528    1.00000    -22.70532    1.00000
    2    -18.92601    1.00000    -18.92604    1.00000
    3    -17.61829    1.00000    -17.61830    1.00000
    4    -16.24561    1.00000    -16.24554    1.00000
    5    -12.64260    1.00000    -12.64264    1.00000
    6     -1.96052    0.00000     -2.71487    0.00000
    7      0.07461    0.00000     -0.42540    0.00000
    8      0.46120    0.00000      0.26160    0.00000
    9      0.63451    0.00000      0.33818    0.00000
   10      0.75997    0.00000      0.54861    0.00000
   11      0.90776    0.00000      0.69399    0.00000
   12      0.93832    0.00000      0.71705    0.00000
   13      1.21681    0.00000      0.79329    0.00000
   14      2.67831    0.00000      0.84568    0.00000
   15   2681.07836    0.00000      0.86227    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
    5    -22.09998    1.00000    4    -22.09916    1.00000
    1    -22.09788    1.00000    2    -22.09829    1.00000
    2    -19.90622    1.00000    5    -19.90624    1.00000
    4    -19.90620    1.00000    1    -19.90623    1.00000
    0    -18.72598    1.00000    0    -18.72617    1.00000
    3    -18.72586    1.00000    3    -18.72605    1.00000
    6      8.88439    0.00000    8     -2.18571    0.00000
   13     18.30010    0.00000   11     -0.30663    0.00000
   15     27.94518    0.00000   10      0.04877    0.00000
    7     42.72143    0.00000    9      0.31182    0.00000
   14     88.94193    0.00000    7      0.53818    0.00000
    9    128.23937    0.00000   12      0.66488    0.00000
   12    184.76290    0.00000   15      0.66979    0.00000
    8    420.91182    0.00000   13      0.70662    0.00000
   11    605.40008    0.00000    6      0.71618    0.00000
   10   1160.68214    0.00000   14      0.75651    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.747050 -11.148239  -0.401189    1.000  1.000
band:   1    9.658861 -10.017819  -0.358958    1.000  1.000
band:   2    9.591128  -9.722798  -0.131670    1.000  1.000
band:   3   10.746805 -11.148009  -0.401204    1.000  1.000
band:   4    9.591125  -9.722790  -0.131666    1.000  1.000
band:   5    9.659329 -10.018233  -0.358904    1.000  1.000
---------------------------------------------------------
Total       59.994298 -61.777888  -1.783590


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.747134 -11.148326  -0.401192    1.000  1.000
band:   1    9.591126  -9.722802  -0.131677    1.000  1.000
band:   2    9.658880 -10.017829  -0.358948    1.000  1.000
band:   3   10.747025 -11.148221  -0.401196    1.000  1.000
band:   4    9.659079 -10.018006  -0.358926    1.000  1.000
band:   5    9.591126  -9.722799  -0.131673    1.000  1.000
---------------------------------------------------------
Total       59.994370 -61.777983  -1.783613


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.029     0.029   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.483     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:                                0.035     0.035   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Poisson:                                    0.106     0.003   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.019     0.019   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.321     0.321   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               37379.195    34.403   0.1% |
 Apply hamiltonian:                          0.084     0.084   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:               37342.678    81.133   0.2% |
  Get Search Direction:                    115.572   115.572   0.3% |
  Inner loop:                            37130.430   706.851   1.9% ||
   Density:                                 15.939     0.009   0.0% |
    Atomic density matrices:                 2.783     2.783   0.0% |
    Mix:                                     9.191     9.191   0.0% |
    Multipole moments:                       0.395     0.395   0.0% |
    Pseudo density:                          3.562     3.552   0.0% |
     Symmetrize density:                     0.010     0.010   0.0% |
   Energy and gradients:                 30377.811   242.321   0.6% |
    KS e/g grid calculations:              803.109   100.147   0.3% |
     Apply hamiltonian:                    702.961   702.961   1.9% ||
    SIC e/g grid calculations:           29148.283   299.809   0.8% |
     Get Pseudo Potential:               16367.652 16367.652  43.8% |-----------------|
     PAW:                                12480.821 12480.821  33.4% |------------|
    Unitary gradients:                     184.100   184.100   0.5% |
   Hamiltonian:                            246.760     0.705   0.0% |
    Atomic:                                  0.119     0.118   0.0% |
     XC Correction:                          0.002     0.002   0.0% |
    Calculate atomic Hamiltonians:           0.183     0.183   0.0% |
    Communicate:                            19.130    19.130   0.1% |
    Hartree integrate/restrict:              8.590     8.590   0.0% |
    New Kinetic Energy:                     11.457    11.457   0.0% |
    Poisson:                                49.455     1.529   0.0% |
     Communicate from 1D:                   10.849    10.849   0.0% |
     Communicate from 2D:                    9.013     9.013   0.0% |
     Communicate to 1D:                      8.695     8.695   0.0% |
     Communicate to 2D:                     11.018    11.018   0.0% |
     FFT 1D:                                 3.271     3.271   0.0% |
     FFT 2D:                                 5.080     5.080   0.0% |
    XC 3D grid:                            156.111   156.111   0.4% |
    vbar:                                    1.011     1.011   0.0% |
   Unitary matrix:                           7.221     7.221   0.0% |
   Update Kohn-Sham energy:               5775.792     0.524   0.0% |
    Density:                               346.764     0.251   0.0% |
     Atomic density matrices:               57.893    57.893   0.2% |
     Mix:                                  204.562   204.562   0.5% |
     Multipole moments:                      1.807     1.807   0.0% |
     Pseudo density:                        82.250    82.034   0.2% |
      Symmetrize density:                    0.216     0.216   0.0% |
    Hamiltonian:                          5428.504    16.022   0.0% |
     Atomic:                                 2.585     2.545   0.0% |
      XC Correction:                         0.040     0.040   0.0% |
     Calculate atomic Hamiltonians:          4.043     4.043   0.0% |
     Communicate:                          428.018   428.018   1.1% |
     Hartree integrate/restrict:           193.807   193.807   0.5% |
     New Kinetic Energy:                   264.870   264.870   0.7% |
     Poisson:                             1094.268    34.086   0.1% |
      Communicate from 1D:                 235.838   235.838   0.6% |
      Communicate from 2D:                 203.159   203.159   0.5% |
      Communicate to 1D:                   189.564   189.564   0.5% |
      Communicate to 2D:                   244.212   244.212   0.7% |
      FFT 1D:                               73.186    73.186   0.2% |
      FFT 2D:                              114.223   114.223   0.3% |
     XC 3D grid:                          3402.527  3402.527   9.1% |---|
     vbar:                                  22.365    22.365   0.1% |
   projections:                              0.055     0.055   0.0% |
  Orthonormalize:                           15.543     0.144   0.0% |
   calc_s_matrix:                            2.579     2.579   0.0% |
   inverse-cholesky:                         2.544     2.544   0.0% |
   projections:                              0.096     0.096   0.0% |
   rotate_psi_s:                            10.180    10.180   0.0% |
 Hamiltonian:                                0.541     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:                               0.035     0.035   0.0% |
  Hartree integrate/restrict:                0.020     0.020   0.0% |
  New Kinetic Energy:                        0.089     0.089   0.0% |
  Poisson:                                   0.115     0.003   0.0% |
   Communicate from 1D:                      0.038     0.038   0.0% |
   Communicate from 2D:                      0.023     0.023   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.278     0.278   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.046     0.000   0.0% |
  Orthonormalize:                            0.046     0.000   0.0% |
   calc_s_matrix:                            0.007     0.007   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.031     0.031   0.0% |
 SIC e/g grid calculations:                  1.418     0.028   0.0% |
  Get Pseudo Potential:                      0.770     0.770   0.0% |
  PAW:                                       0.620     0.620   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.541     8.541   0.0% |
-------------------------------------------------------------------
Total:                                             37388.249 100.0%

Memory usage: 1.79 GiB
Date: Fri Sep 29 09:37:57 2023
