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

User:   aes38@compute-47
Date:   Thu Sep 28 19:21:25 2023
Arch:   x86_64
Pid:    2940645
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/trials/fromgroundpbe/fifthext/spinflip/9
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: 181.34 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

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.)

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: 268.25 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 19:24:03   -10.238788  -1.90  -4.55c   -0.0000          29
iter:   2 19:25:00   -10.241466  -2.34  -5.86c   -0.0000          30
iter:   3 19:25:44   -10.241618c -2.07  -4.01c   -0.0000          23
iter:   4 19:26:10   -10.241917c -2.82  -5.04c   -0.0000          13
iter:   5 19:26:40   -10.242027c -2.84  -4.98c   -0.0000          16
iter:   6 19:26:55   -10.241978c -1.63  -5.01c   -0.0000           7
iter:   7 19:27:30   -10.241250c -0.68  -4.28c   -0.0000          17
iter:   8 19:27:52   -10.242139c -2.95  -3.74    -0.0000          11
iter:   9 19:27:58   -10.242148c -2.81  -4.93c   -0.0000           3
iter:  10 19:28:22   -10.242129c -1.96  -3.96    -0.0000          12
iter:  11 19:28:46   -10.241841c -1.10  -3.65    -0.0000          12
iter:  12 19:28:50   -10.242176c -2.74  -4.46c   -0.0000           2
iter:  13 19:28:55   -10.242187c -3.80  -4.50c   -0.0000           2
iter:  14 19:29:16   -10.242179c -2.36  -4.14c   -0.0000          10
iter:  15 19:29:38   -10.242183c -2.35  -3.98    -0.0000          10
iter:  16 19:30:03   -10.241985c -1.27  -5.03c   -0.0000          13
iter:  17 19:30:16   -10.242205c -3.41  -4.92c   -0.0000           6
iter:  18 19:30:20   -10.242207c -4.43  -5.14c   -0.0000           2
iter:  19 19:30:45   -10.242205c -3.03  -4.16c   -0.0000          12
iter:  20 19:30:49   -10.242199c -2.63  -4.40c   -0.0000           2
iter:  21 19:31:06   -10.242208c -4.12  -3.97    -0.0000           8
iter:  22 19:31:23   -10.242208c -3.66  -4.05c   -0.0000           8
iter:  23 19:31:27   -10.242207c -3.36  -4.47c   -0.0000           2
iter:  24 19:31:44   -10.242180c -2.16  -4.36c   -0.0000           8
iter:  25 19:32:06   -10.242195c -2.52  -3.98    -0.0000          10
iter:  26 19:32:31   -10.242198c -2.99  -5.28c   -0.0000          13
iter:  27 19:33:16   -10.241534c -0.88  -4.30c   -0.0000          24
iter:  28 19:34:35   -10.231232  +0.32  -4.63c   -0.0000          41
iter:  29 19:35:23   -10.238307  -0.12  -5.16c   -0.0000          25
iter:  30 19:36:09   -10.237479  -0.06  -4.68c   -0.0000          24
iter:  31 19:37:34   -10.235470c +0.22  -4.74c   -0.0000          45
iter:  32 19:38:20   -10.227984  +0.54  -4.60c   -0.0000          23
iter:  33 19:39:34   -10.240003  -0.29  -4.35c   -0.0000          39
iter:  34 19:40:50   -10.222001  +0.67  -4.33c   -0.0000          41
iter:  35 19:42:38   -10.239490  -0.21  -4.77c   -0.0000          55
iter:  36 19:43:59   -10.189331  +1.09  -5.21c   -0.0000          43
iter:  37 19:45:13   -10.241411  -0.74  -4.61c   -0.0000          39
iter:  38 19:45:58   -10.240881  -0.51  -4.55c   -0.0000          24
iter:  39 19:47:11    -9.923972  +1.85  -4.22c   -0.0000          40
iter:  40 19:48:24   -10.183323  +1.13  -4.36c   -0.0000          37
iter:  41 19:49:23   -10.017277  +1.70  -4.83c   -0.0000          31
iter:  42 19:50:17    -9.972882  +1.78  -4.55c   -0.0000          28
iter:  43 19:51:21   -10.018468  +1.71  -4.18c   -0.0000          35
iter:  44 19:52:13    -9.714835  +2.12  -4.62c   -0.0000          28
iter:  45 19:53:10   -10.226507  +0.58  -4.28c   -0.0000          30
iter:  46 19:53:54   -10.242023  -2.02  -4.58c   -0.0000          23
iter:  47 19:54:34   -10.240910  -0.47  -3.14    -0.0000          21
iter:  48 19:55:17   -10.207354  +0.94  -3.33    -0.0000          23
iter:  49 19:56:36    -9.800493  +1.99  -4.88c   -0.0000          42
iter:  50 19:57:47   -10.229878  +0.48  -3.62    -0.0000          37
iter:  51 19:58:43   -10.213441  +0.84  -4.80c   -0.0000          30
iter:  52 20:00:05   -10.191135  +1.09  -4.35c   -0.0000          42
iter:  53 20:00:58    -9.856669  +1.98  -4.52c   -0.0000          29
iter:  54 20:01:56   -10.241785  -1.13  -4.39c   -0.0000          31
iter:  55 20:02:21   -10.242072  -2.07  -4.28c   -0.0000          13
iter:  56 20:03:55    -9.624566  +2.18  -4.39c   -0.0000          50
iter:  57 20:05:20   -10.239095  -0.10  -5.76c   -0.0000          46
iter:  58 20:06:14   -10.210014  +0.92  -4.80c   -0.0000          27
iter:  59 20:07:15   -10.214123  +0.85  -4.52c   -0.0000          33
iter:  60 20:07:54   -10.210784c +0.90  -5.39c   -0.0000          21
iter:  61 20:09:28    -9.868741  +1.95  -4.96c   -0.0000          50
iter:  62 20:10:47   -10.208875  +0.88  -3.26    -0.0000          43
iter:  63 20:11:35   -10.233178  +0.36  -4.90c   -0.0000          25
iter:  64 20:12:18   -10.238412  -0.05  -3.82    -0.0000          23
iter:  65 20:13:38    -9.434466  +2.31  -4.73c   -0.0000          42
iter:  66 20:15:05   -10.240430  -0.37  -4.06c   -0.0000          45
iter:  67 20:15:37   -10.239378  -0.14  -5.15c   -0.0000          16
iter:  68 20:16:23   -10.233604  +0.34  -4.89c   -0.0000          25
iter:  69 20:17:19   -10.241923  -1.42  -5.35c   -0.0000          29
iter:  70 20:17:56   -10.241100  -0.70  -4.62c   -0.0000          19
iter:  71 20:18:42   -10.242170c -2.19  -4.24c   -0.0000          24
iter:  72 20:18:59   -10.242197c -3.21  -4.20c   -0.0000           8
iter:  73 20:19:08   -10.242205c -4.15  -4.96c   -0.0000           4
iter:  74 20:19:40   -10.242173c -2.02  -5.49c   -0.0000          16
iter:  75 20:20:23   -10.241725c -1.00  -4.52c   -0.0000          23
iter:  76 20:21:38   -10.219499  +0.69  -4.79c   -0.0000          39
iter:  77 20:22:58   -10.242135  -1.73  -4.01c   -0.0000          42
iter:  78 20:23:43   -10.241098  -0.59  -4.32c   -0.0000          24
iter:  79 20:24:43   -10.237100c +0.06  -4.04c   -0.0000          31
iter:  80 20:26:20    -9.974144  +1.73  -3.90    -0.0000          52
iter:  81 20:28:03   -10.236403  +0.07  -5.14c   -0.0000          54
iter:  82 20:29:38   -10.111804  +1.38  -4.25c   -0.0000          51
iter:  83 20:31:25   -10.242034  -0.42  -4.60c   -0.0000          57
iter:  84 20:32:47   -10.250353  -0.33  -4.35c   -0.0000          43
iter:  85 20:34:30   -10.205128  +0.84  -4.63c   -0.0000          54
iter:  86 20:36:02   -10.149522  +1.32  -4.45c   -0.0000          50
iter:  87 20:37:44   -10.191131  +0.95  -4.67c   -0.0000          54
iter:  88 20:39:19    -9.976571  +1.69  -4.59c   -0.0000          50
iter:  89 20:40:57   -10.145898  +1.35  -4.50c   -0.0000          53
iter:  90 20:44:53   -10.185717  +0.76  -2.05    -0.0000         120
iter:  91 20:46:29   -10.089459  +1.58  -3.96    -0.0000          52
iter:  92 20:47:21   -10.249247  -0.12  -4.43c   -0.0000          28
iter:  93 20:48:53   -10.178154  +1.32  -4.90c   -0.0000          49
iter:  94 20:50:43    -9.932244  +1.90  -4.38c   -0.0000          59
iter:  95 20:52:00    -9.893924  +1.94  -5.59c   -0.0000          41
iter:  96 20:55:57   -10.163821  +1.41  -2.03    -0.0000         120
iter:  97 20:56:45   -10.108217  +1.71  -1.92    -0.0000          29
MOM has detected variational collapse, occupied orbitals have changed
iter:  98 20:59:54   -10.185642  +1.03  -3.45    +0.0000          37
iter:  99 21:01:01   -10.223430  +0.68  -4.36c   +0.0000          35
iter: 100 21:01:57   -10.239875  +0.54  -5.86c   -0.0000          30
iter: 101 21:03:06   -10.218108  +0.94  -5.06c   -0.0000          35
iter: 102 21:04:02   -10.251102  +0.26  -5.31c   -0.0000          28
iter: 103 21:04:56   -10.249221  +0.51  -4.92c   -0.0000          28
iter: 104 21:06:00   -10.211550  +1.09  -4.68c   -0.0000          35
iter: 105 21:07:22   -10.121566  +1.52  -4.78c   -0.0000          43
iter: 106 21:08:57   -10.014514  +1.70  -5.04c   -0.0000          51
iter: 107 21:10:24    -9.962850  +1.68  -3.02    -0.0000          46
iter: 108 21:11:34    -9.951345  +1.59  -5.57c   -0.0000          38
iter: 109 21:12:58   -10.032143  +1.16  -4.21c   -0.0000          45
iter: 110 21:14:35    -9.554598  +2.10  -5.87c   -0.0000          51
iter: 111 21:15:49    -7.680597  +2.65  -4.19c   -0.0000          41
iter: 112 21:17:36    -5.382119  +2.95  -1.79    -0.0000          56
MOM has detected variational collapse, occupied orbitals have changed
iter: 113 21:18:43    -5.471139  +3.05  -14.68c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 114 21:19:26    -0.534300  +3.35  -15.45c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 115 21:21:36    -5.855594  +2.94  -2.67    +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 116 21:22:32    -6.035393  +2.98  -14.70c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 117 21:23:32    -0.032945  +3.36  -15.40c   -0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 118 21:26:13    -3.476382  +3.07  -6.07c   -0.0000          39
iter: 119 21:27:26    -0.807609  +3.22  -5.65c   -0.0000          36
iter: 120 21:28:33    -7.725411  +2.44  -1.91    -0.0000          33
MOM has detected variational collapse, occupied orbitals have changed
iter: 121 21:29:35    -9.303723  +1.37  -14.76c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 122 21:30:15    -6.608508  +2.83  -15.39c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 123 21:30:55    -1.506610  +3.30  -15.30c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 124 21:32:00     7.533433  +3.58  -15.13c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 125 21:35:16     7.237732  +3.46  -4.64c   -0.0000          46
iter: 126 21:36:51    24.616555  +3.76  -5.12c   -0.0000          47
iter: 127 21:37:57    41.030616  +3.92  -6.09c   +0.0000          33
iter: 128 21:40:53   -10.149931  +0.75  -2.07    +0.0000          87
MOM has detected variational collapse, occupied orbitals have changed
iter: 129 21:42:02   -10.014641  +2.11  -14.90c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 130 21:42:46    -9.926272  +2.10  -15.27c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 131 21:43:28    -9.715164  +1.72  -15.37c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 132 21:50:03   -10.498447  +1.29  -2.05    -0.0000          93
MOM has detected variational collapse, occupied orbitals have changed
iter: 133 21:51:21   -10.844233  +1.42  -14.62c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 134 21:52:08   -10.200794  +1.51  -15.24c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 135 21:52:56   -10.507525  +1.80  -15.23c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 136 21:57:33   -10.498981  +0.41  -2.11    -0.0000          37
MOM has detected variational collapse, occupied orbitals have changed
iter: 137 21:58:45   -11.059246  +2.45  -14.86c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 138 21:59:34    -7.265892  +2.61  -15.37c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 139 22:00:17    -6.506931  +3.06  -15.35c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 140 22:01:05     0.254771  +3.43  -15.09c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 141 22:04:31     0.869309  +3.16  -5.19c   -0.0000          51
iter: 142 22:06:01     3.245449  +3.29  -4.76c   -0.0000          46
iter: 143 22:06:53    -8.724796  +2.08  -1.83    -0.0000          27
MOM has detected variational collapse, occupied orbitals have changed
iter: 144 22:07:56    -8.509935  +2.37  -14.93c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 145 22:12:12    -8.916997  +1.90  -2.05    +0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 146 22:13:12   -11.341010  +1.91  -15.01c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 147 22:13:56   -10.013669  +2.48  -15.27c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 148 22:18:33   -11.396702  +0.66  -2.06    -0.0000          36
MOM has detected variational collapse, occupied orbitals have changed
iter: 149 22:20:00    -9.203480  +1.80  -15.12c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 150 22:21:05   -10.261670  +1.90  -15.39c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 151 22:23:01   -11.704913  +1.80  -15.42c   +0.0000          21
MOM has detected variational collapse, occupied orbitals have changed
iter: 152 22:23:53   -10.425598  +1.82  -15.17c   -0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 153 22:25:08   -10.783991  +1.75  -15.31c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 154 22:25:49   -10.297424  +2.07  -15.42c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 155 22:27:36   -10.622692  +1.66  -15.50c   -0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 156 22:33:52   -10.252855  +0.77  -2.08    +0.0000          82
MOM has detected variational collapse, occupied orbitals have changed
iter: 157 22:38:04   -10.769461  +2.01  -14.56c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 158 22:38:56   -10.061514  +1.78  -15.34c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 159 22:41:44   -10.713418  +1.72  -15.45c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 160 22:42:28    -9.922358  +2.00  -15.58c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 161 22:44:40   -11.273447  +1.12  -15.54c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 162 22:45:23   -10.741485  +1.51  -15.20c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 163 22:52:23   -10.799367  +1.25  -2.43    -0.0000         109
MOM has detected variational collapse, occupied orbitals have changed
iter: 164 22:53:28    -8.646899  +1.61  -14.84c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 165 22:55:23   -11.060672  +1.52  -15.41c   -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 166 23:02:48   -10.289718  +0.77  -1.98    +0.0000         121
iter: 167 23:04:15   -10.386435  +0.18  -2.54    +0.0000          47
MOM has detected variational collapse, occupied orbitals have changed
iter: 168 23:09:32   -10.384713  +0.23  -1.96    -0.0000          48
MOM has detected variational collapse, occupied orbitals have changed
iter: 169 23:10:37   -10.127655  +1.80  -14.98c   +0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 170 23:14:16   -10.405446  +0.41  -4.89c   +0.0000          57
iter: 171 23:14:57   -10.357830  +0.92  -2.73    +0.0000          24
MOM has detected variational collapse, occupied orbitals have changed
iter: 172 23:16:36   -10.301046  +0.86  -14.98c   -0.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 173 23:17:41   -10.198350  +1.36  -15.37c   +0.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter: 174 23:18:49   -10.132738  +1.48  -15.35c   +0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 175 23:24:53   -10.335893  +0.81  -1.98    +0.0000          78
MOM has detected variational collapse, occupied orbitals have changed
iter: 176 23:26:37   -10.300415  +0.73  -14.75c   +0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 177 23:27:37   -10.309337  +0.80  -15.01c   +0.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter: 178 23:28:43   -10.266266  +0.95  -15.28c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 179 23:29:46   -10.230438  +1.28  -15.29c   -0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 180 23:30:51   -10.123225  +1.52  -15.31c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 181 23:34:09   -10.339941  +0.60  -5.08c   -0.0000          57
iter: 182 23:37:43   -10.380200  +0.89  -1.93    -0.0000         107
iter: 183 23:42:21   -11.156097  +1.64  -1.98    -0.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter: 184 23:44:04   -10.168220  +1.94  -14.95c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 185 23:47:36    -9.926666  +1.07  -15.27c   -0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 186 23:48:43    -9.540875  +2.62  -15.23c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 187 23:49:47    -9.441731  +2.16  -15.16c   +0.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter: 188 23:55:37   -10.401439  +0.70  -1.95    +0.0000          72
MOM has detected variational collapse, occupied orbitals have changed
iter: 189 23:56:47    -8.624577  +2.49  -14.94c   -0.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter: 190 23:58:00   -11.316906  +1.99  -15.56c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 191 23:58:45   -10.766719  +2.24  -15.39c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 192 23:59:31   -10.671847  +2.25  -15.30c   -0.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 193 00:00:40    -9.382908  +2.16  -15.02c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 194 00:01:37   -12.459360  +2.00  -15.54c   +0.0000          23
MOM has detected variational collapse, occupied orbitals have changed
iter: 195 00:02:49   -10.089944  +1.65  -15.30c   +0.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 196 00:06:57    -8.041069  +2.34  -15.41c   -0.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter: 197 00:07:49   -10.406056  +2.18  -15.25c   -0.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter: 198 00:08:58    -9.242064  +2.51  -15.02c   +0.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 199 00:10:32   -13.535307  +2.15  -15.49c   +0.0000          35
MOM has detected variational collapse, occupied orbitals have changed
iter: 200 00:15:54   -18.091469  +0.77  -4.05c   -0.0000          60
iter: 201 00:17:39   -18.306190  +1.28  -5.03c   -0.0000          55
iter: 202 00:19:16   -18.313614  +1.44  -5.26c   -0.0000          51
iter: 203 00:20:49   -18.470685  +0.79  -4.66c   -0.0000          47
iter: 204 00:22:19   -18.524568  -0.28  -5.38c   -0.0000          47
iter: 205 00:23:49   -18.529112  -0.21  -5.32c   -0.0000          46
iter: 206 00:25:11   -18.529267c -0.04  -5.32c   -0.0000          43
iter: 207 00:26:21   -18.535148  -1.42  -4.15c   -0.0000          34
iter: 208 00:27:25   -18.535366  -1.68  -5.16c   -0.0000          32
iter: 209 00:28:29   -18.535564c -1.83  -6.56c   -0.0000          33
iter: 210 00:29:34   -18.535097c -1.06  -5.49c   -0.0000          33
iter: 211 00:30:30   -18.535667c -2.51  -5.78c   -0.0000          28
iter: 212 00:31:08   -18.535691c -3.97  -5.88c   -0.0000          19
iter: 213 00:31:54   -18.535694c -3.49  -5.99c   -0.0000          22
iter: 214 00:32:34   -18.535689c -2.85  -5.82c   -0.0000          19
iter: 215 00:32:38   -18.535697c -3.97  -5.26c   -0.0000           2
iter: 216 00:32:44   -18.535698c -5.05  -5.53c   -0.0000           2
iter: 217 00:32:49   -18.535698c -5.21  -5.50c   -0.0000           2
iter: 218 00:32:53   -18.535698c -4.56  -5.58c   -0.0000           2
iter: 219 00:32:58   -18.535698c -5.73  -6.21c   -0.0000           2
iter: 220 00:33:02   -18.535698c -5.35  -6.08c   -0.0000           2
iter: 221 00:33:07   -18.535698c -5.53  -6.04c   -0.0000           2
iter: 222 00:33:12   -18.535698c -4.97  -6.05c   -0.0000           2
iter: 223 00:33:17   -18.535698c -6.09c -6.35c   -0.0000           2

Occupied states converged after 579 KS and 690 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 223 iterations.

Dipole moment: (0.000001, -0.000000, -0.569784) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.000063)
   1 C  ( 0.000000,  0.000000, -0.000026)
   2 H  ( 0.000000,  0.000000, -0.000003)
   3 H  ( 0.000000,  0.000000, -0.000003)

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

Kinetic:        +11.842863
Potential:      -15.147887
External:        +0.000000
XC:             -19.153904
Entropy (-ST):   +0.000000
Local:           +0.356031
SIC:             +3.567198
--------------------------
Free energy:    -18.535698
Extrapolated:   -18.535698

Spin contamination: 0.017050 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.32431    1.00000    -33.32434    1.00000
    1    -22.70523    1.00000    -22.70537    1.00000
    2    -18.92597    1.00000    -18.92609    1.00000
    3    -17.61831    1.00000    -17.61831    1.00000
    4    -16.24579    1.00000    -16.24531    1.00000
    5    -12.64250    1.00000    -12.64282    1.00000
    6     -2.22198    0.00000     -2.72786    0.00000
    7     -0.18224    0.00000     -0.42208    0.00000
    8      0.34407    0.00000      0.26345    0.00000
    9      0.63942    0.00000      0.33747    0.00000
   10      0.68246    0.00000      0.54850    0.00000
   11      0.75869    0.00000      0.69412    0.00000
   12      0.83119    0.00000      0.71040    0.00000
   13      0.94958    0.00000      0.79248    0.00000
   14      1.30208    0.00000      0.84553    0.00000
   15      8.46309    0.00000      0.86314    0.00000

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

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    1    -22.10050    1.00000    0    -22.09855    1.00000
    5    -22.09867    1.00000    2    -22.09713    1.00000
    4    -19.90619    1.00000    1    -19.90629    1.00000
    0    -19.90613    1.00000    5    -19.90622    1.00000
    3    -18.72535    1.00000    4    -18.72707    1.00000
    2    -18.72526    1.00000    3    -18.72696    1.00000
    9     -0.04337    0.00000    8     -2.18566    0.00000
    8      0.00377    0.00000   11     -0.31213    0.00000
    7      0.14050    0.00000   10      0.04753    0.00000
   10      0.65198    0.00000    9      0.31236    0.00000
   11      0.80961    0.00000    7      0.53847    0.00000
   15      0.81015    0.00000   12      0.66478    0.00000
    6      0.85360    0.00000   15      0.66711    0.00000
   14      0.86212    0.00000   13      0.70644    0.00000
   12      2.65649    0.00000    6      0.70998    0.00000
   13      4.82150    0.00000   14      0.75629    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.591130  -9.722805  -0.131675    1.000  1.000
band:   1    9.659525 -10.018413  -0.358887    1.000  1.000
band:   2   10.746559 -11.147758  -0.401199    1.000  1.000
band:   3   10.746766 -11.147954  -0.401188    1.000  1.000
band:   4    9.591137  -9.722809  -0.131673    1.000  1.000
band:   5    9.659108 -10.018046  -0.358938    1.000  1.000
---------------------------------------------------------
Total       59.994226 -61.777786  -1.783560


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.658844 -10.017789  -0.358945    1.000  1.000
band:   1    9.591113  -9.722779  -0.131667    1.000  1.000
band:   2    9.658525 -10.017508  -0.358982    1.000  1.000
band:   3   10.747488 -11.148676  -0.401188    1.000  1.000
band:   4   10.747628 -11.148813  -0.401186    1.000  1.000
band:   5    9.591104  -9.722774  -0.131670    1.000  1.000
---------------------------------------------------------
Total       59.994701 -61.778339  -1.783638


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:                                 0.505     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.040     0.040   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.118     0.004   0.0% |
  Communicate from 1D:                       0.024     0.024   0.0% |
  Communicate from 2D:                       0.030     0.030   0.0% |
  Communicate to 1D:                         0.021     0.021   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:                                 0.325     0.325   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               18707.673    10.917   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:               18694.759    44.967   0.2% |
  Get Search Direction:                    116.943   116.943   0.6% |
  Inner loop:                            18522.492   383.033   2.0% ||
   Density:                                  4.738     0.003   0.0% |
    Atomic density matrices:                 0.783     0.783   0.0% |
    Mix:                                     2.819     2.819   0.0% |
    Multipole moments:                       0.032     0.032   0.0% |
    Pseudo density:                          1.101     1.097   0.0% |
     Symmetrize density:                     0.003     0.003   0.0% |
   Energy and gradients:                 14533.419   134.636   0.7% |
    KS e/g grid calculations:              485.847    61.418   0.3% |
     Apply hamiltonian:                    424.429   424.429   2.3% ||
    SIC e/g grid calculations:           13813.639   144.654   0.8% |
     Get Pseudo Potential:                7739.546  7739.546  41.3% |----------------|
     PAW:                                 5929.439  5929.439  31.7% |------------|
    Unitary gradients:                      99.297    99.297   0.5% |
   Hamiltonian:                             76.116     0.218   0.0% |
    Atomic:                                  0.037     0.037   0.0% |
     XC Correction:                          0.001     0.001   0.0% |
    Calculate atomic Hamiltonians:           0.058     0.058   0.0% |
    Communicate:                             5.806     5.806   0.0% |
    Hartree integrate/restrict:              2.647     2.647   0.0% |
    New Kinetic Energy:                      3.511     3.511   0.0% |
    Poisson:                                15.311     0.499   0.0% |
     Communicate from 1D:                    3.417     3.417   0.0% |
     Communicate from 2D:                    2.745     2.745   0.0% |
     Communicate to 1D:                      2.709     2.709   0.0% |
     Communicate to 2D:                      3.357     3.357   0.0% |
     FFT 1D:                                 1.002     1.002   0.0% |
     FFT 2D:                                 1.583     1.583   0.0% |
    XC 3D grid:                             48.207    48.207   0.3% |
    vbar:                                    0.321     0.321   0.0% |
   Unitary matrix:                           3.869     3.869   0.0% |
   Update Kohn-Sham energy:               3521.299     0.337   0.0% |
    Density:                               208.879     0.177   0.0% |
     Atomic density matrices:               34.397    34.397   0.2% |
     Mix:                                  124.064   124.064   0.7% |
     Multipole moments:                      1.066     1.066   0.0% |
     Pseudo density:                        49.175    49.028   0.3% |
      Symmetrize density:                    0.147     0.147   0.0% |
    Hamiltonian:                          3312.083     9.706   0.1% |
     Atomic:                                 1.580     1.556   0.0% |
      XC Correction:                         0.024     0.024   0.0% |
     Calculate atomic Hamiltonians:          2.562     2.562   0.0% |
     Communicate:                          258.371   258.371   1.4% ||
     Hartree integrate/restrict:           118.380   118.380   0.6% |
     New Kinetic Energy:                   160.161   160.161   0.9% |
     Poisson:                              666.914    21.869   0.1% |
      Communicate from 1D:                 143.264   143.264   0.8% |
      Communicate from 2D:                 123.108   123.108   0.7% |
      Communicate to 1D:                   115.698   115.698   0.6% |
      Communicate to 2D:                   148.623   148.623   0.8% |
      FFT 1D:                               44.534    44.534   0.2% |
      FFT 2D:                               69.817    69.817   0.4% |
     XC 3D grid:                          2080.210  2080.210  11.1% |---|
     vbar:                                  14.199    14.199   0.1% |
   projections:                              0.018     0.018   0.0% |
  Orthonormalize:                           10.357     0.103   0.0% |
   calc_s_matrix:                            1.528     1.528   0.0% |
   inverse-cholesky:                         1.422     1.422   0.0% |
   projections:                              0.062     0.062   0.0% |
   rotate_psi_s:                             7.241     7.241   0.0% |
 Hamiltonian:                                0.459     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:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.021     0.021   0.0% |
  Poisson:                                   0.106     0.003   0.0% |
   Communicate from 1D:                      0.033     0.033   0.0% |
   Communicate from 2D:                      0.017     0.017   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:                                0.276     0.276   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:                            0.006     0.006   0.0% |
   inverse-cholesky:                         0.009     0.009   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.031     0.031   0.0% |
 SIC e/g grid calculations:                  1.384     0.029   0.0% |
  Get Pseudo Potential:                      0.758     0.758   0.0% |
  PAW:                                       0.596     0.596   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.274     9.274   0.0% |
-------------------------------------------------------------------
Total:                                             18717.483 100.0%

Memory usage: 1.73 GiB
Date: Fri Sep 29 00:33:23 2023
