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

User:   aes38@compute-26
Date:   Mon Oct  2 15:23:41 2023
Arch:   x86_64
Pid:    1095349
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fromg/fifthext
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: TPSS

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

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

Densities:
  Coarse grid: 132*144*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 TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 187.79 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 36
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

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

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: ks
       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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 235.84 MiB
  Calculator: 41.61 MiB
    Density: 14.68 MiB
      Arrays: 14.59 MiB
      Localized functions: 0.09 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.05 MiB
      Arrays: 10.84 MiB
      XC: 1.21 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 14.88 MiB
      Arrays psit_nG: 12.86 MiB
      Eigensolver: 2.01 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 36
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 15:24:29   -11.810947  +0.73  -4.26c   +0.0000           8
iter:   2 15:24:54   -13.921326  +0.51  -4.11c   -0.0000          11
iter:   3 15:25:29   -15.280606  +1.06  -5.10c   -0.0000          16
iter:   4 15:26:07   -15.472312  +2.21  -4.01c   -0.0000          17
iter:   5 15:26:43   -16.288173  +1.88  -4.99c   -0.0000          16
iter:   6 15:27:25   -16.788682  +1.34  -4.46c   -0.0000          19
iter:   7 15:28:00   -16.667187  +1.90  -4.25c   -0.0000          16
iter:   8 15:28:36   -17.011648  +1.79  -5.35c   -0.0000          16
iter:   9 15:29:14   -17.174051  +1.70  -4.09c   -0.0000          17
iter:  10 15:29:50   -17.337515  +1.72  -4.94c   -0.0000          16
iter:  11 15:30:26   -16.253390  +2.44  -5.29c   -0.0000          16
iter:  12 15:31:02   -17.755429  +1.55  -5.55c   -0.0000          16
iter:  13 15:31:40   -17.589013  +2.05  -5.37c   -0.0000          17
iter:  14 15:32:16   -17.698734  +2.18  -4.27c   -0.0000          16
iter:  15 15:32:52   -18.362330  +1.03  -5.36c   -0.0000          16
iter:  16 15:33:19   -18.448829  +0.33  -4.84c   -0.0000          12
iter:  17 15:33:57   -18.452803  +1.01  -5.10c   -0.0000          17
iter:  18 15:34:33   -17.937169  +1.96  -4.92c   -0.0000          16
iter:  19 15:34:56   -18.465005  +1.35  -3.87    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  20 15:36:10   -13.640112  +1.96  -5.44c   -0.0000          24
iter:  21 15:36:54   -14.938540  +1.30  -3.64    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  22 15:37:30   -16.707890  +0.83  -4.84c   +0.0000           8
iter:  23 15:37:51   -17.220874  +1.94  -4.29c   +0.0000           9
iter:  24 15:38:09   -14.854792  +2.80  -4.93c   +0.0000           8
iter:  25 15:38:32   -14.212475  +2.67  -3.93    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  26 15:39:13   -17.723571  +1.86  -2.38    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  27 15:39:52   -18.145147  +1.20  -4.01c   +0.0000           8
iter:  28 15:40:14   -18.282588  +1.60  -1.85    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  29 15:40:53   -15.721679  +1.81  -4.49c   -0.0000           8
iter:  30 15:41:09   -14.968525  +2.62  -4.31c   -0.0000           7
iter:  31 15:41:38   -17.144654  +1.37  -4.74c   -0.0000          13
iter:  32 15:42:07   -17.502981  +0.58  -3.72    +0.0000          13
iter:  33 15:42:34   -17.263162  +2.00  -5.23c   +0.0000          12
iter:  34 15:42:57   -16.040292  +2.52  -4.96c   -0.0000          10
iter:  35 15:43:31   -17.769854  +1.12  -4.99c   +0.0000          15
iter:  36 15:43:56   -17.138705  +2.17  -4.83c   +0.0000          11
iter:  37 15:44:28   -17.925062  +0.55  -4.64c   +0.0000          14
iter:  38 15:44:50   -17.721079  +1.69  -3.66    +0.0000          10
iter:  39 15:45:18   -17.897142  +1.09  -3.98    +0.0000          12
iter:  40 15:45:40   -17.940921  +0.92  -3.64    +0.0000          10
iter:  41 15:46:03   -17.957657  +0.86  -4.63c   +0.0000          10
iter:  42 15:46:34   -17.843146  +1.37  -4.61c   +0.0000          14
iter:  43 15:47:08   -17.995500  +0.34  -4.43c   +0.0000          15
iter:  44 15:47:37   -17.998255  +0.50  -4.83c   -0.0000          13
iter:  45 15:48:04   -18.013297  +0.09  -4.21c   -0.0000          12
iter:  46 15:48:34   -17.985548  +0.82  -4.16c   -0.0000          13
iter:  47 15:49:05   -18.007073  +0.72  -5.13c   +0.0000          14
iter:  48 15:49:35   -18.012759  +0.52  -5.50c   +0.0000          13
iter:  49 15:50:04   -18.029500  -0.26  -4.60c   +0.0000          13
iter:  50 15:50:35   -18.033587  -0.35  -4.50c   +0.0000          14
iter:  51 15:51:02   -18.022127  +0.34  -4.36c   +0.0000          12
iter:  52 15:51:31   -18.033389  -0.01  -4.66c   +0.0000          13
iter:  53 15:51:51   -18.037827  -0.26  -4.94c   +0.0000           9
iter:  54 15:52:21   -18.036455c -0.09  -4.55c   +0.0000          13
iter:  55 15:52:50   -18.039844c -0.18  -4.30c   +0.0000          13
iter:  56 15:53:16   -18.043280  -0.66  -4.25c   +0.0000          12
iter:  57 15:53:44   -18.041955c -0.14  -4.08c   -0.0000          12
iter:  58 15:54:04   -18.045146c -0.64  -5.24c   +0.0000           9
iter:  59 15:54:31   -18.045614c -0.61  -5.06c   +0.0000          12
iter:  60 15:54:56   -18.046491c -0.89  -4.50c   +0.0000          11
iter:  61 15:55:14   -18.046289c -0.63  -4.39c   -0.0000           8
iter:  62 15:55:43   -18.046960c -0.90  -5.14c   -0.0000          13
iter:  63 15:56:06   -18.046691c -0.79  -5.00c   +0.0000          10
iter:  64 15:56:22   -18.046997c -0.98  -4.94c   +0.0000           7
iter:  65 15:56:43   -18.046812c -0.97  -4.96c   +0.0000           9
iter:  66 15:57:03   -18.046209c -0.96  -5.22c   +0.0000           9
iter:  67 15:57:23   -18.045590c -0.96  -4.96c   -0.0000           9
iter:  68 15:57:39   -18.045284c -0.91  -4.90c   -0.0000           7
iter:  69 15:57:56   -18.045028c -1.01  -5.00c   -0.0000           7
iter:  70 15:58:14   -18.045474c -1.28  -4.30c   -0.0000           8
iter:  71 15:58:28   -18.045813c -1.45  -4.79c   -0.0000           6
iter:  72 15:58:42   -18.045952c -1.37  -4.66c   +0.0000           6
iter:  73 15:58:58   -18.046048c -1.38  -4.89c   -0.0000           7
iter:  74 15:59:14   -18.045877c -1.19  -4.86c   -0.0000           7
iter:  75 15:59:28   -18.045868c -1.24  -4.02c   -0.0000           6
iter:  76 15:59:44   -18.045872c -1.34  -4.87c   -0.0000           7
iter:  77 15:59:58   -18.045720c -1.24  -4.94c   -0.0000           6
iter:  78 16:00:12   -18.045297c -1.18  -4.85c   -0.0000           6
iter:  79 16:00:24   -18.045506c -1.34  -4.79c   -0.0000           5
iter:  80 16:00:36   -18.045523c -1.29  -4.13c   -0.0000           5
iter:  81 16:00:47   -18.045664c -1.45  -4.77c   -0.0000           5
iter:  82 16:01:01   -18.045842c -1.43  -4.83c   -0.0000           6
iter:  83 16:01:19   -18.045845c -1.33  -4.92c   -0.0000           8
iter:  84 16:01:26   -18.045919c -1.46  -5.39c   -0.0000           3
iter:  85 16:01:45   -18.045908c -1.34  -4.60c   -0.0000           8
iter:  86 16:01:52   -18.045786c -1.29  -5.22c   -0.0000           3
iter:  87 16:02:08   -18.045775c -1.38  -4.89c   -0.0000           7
iter:  88 16:02:22   -18.045648c -1.36  -4.58c   -0.0000           6
iter:  89 16:02:29   -18.045727c -1.58  -5.28c   -0.0000           3
iter:  90 16:02:32   -18.045798c -1.62  -4.56c   -0.0000           1
iter:  91 16:02:37   -18.045777c -1.60  -5.18c   -0.0000           2
iter:  92 16:02:40   -18.045865c -1.94  -4.82c   -0.0000           1
iter:  93 16:02:48   -18.045934c -1.91  -4.99c   -0.0000           3
iter:  94 16:02:55   -18.045928c -1.94  -4.94c   -0.0000           3
iter:  95 16:03:02   -18.045915c -1.87  -5.05c   -0.0000           3
iter:  96 16:03:08   -18.045794c -1.51  -5.19c   -0.0000           2
iter:  97 16:03:15   -18.045673c -1.44  -5.01c   -0.0000           3
iter:  98 16:03:22   -18.045682c -1.54  -4.94c   -0.0000           3
iter:  99 16:03:30   -18.045608c -1.52  -4.95c   -0.0000           3
iter: 100 16:03:37   -18.045578c -1.46  -5.01c   -0.0000           3
iter: 101 16:03:43   -18.045668c -1.61  -5.16c   -0.0000           2
iter: 102 16:03:50   -18.045765c -1.68  -5.01c   -0.0000           3
iter: 103 16:03:55   -18.045870c -1.89  -5.36c   -0.0000           2
iter: 104 16:04:00   -18.045970c -1.95  -5.08c   -0.0000           2
iter: 105 16:04:05   -18.045991c -1.79  -5.07c   -0.0000           2
iter: 106 16:04:08   -18.046012c -2.20  -5.17c   -0.0000           1
iter: 107 16:04:11   -18.046009c -2.21  -4.98c   -0.0000           1
iter: 108 16:04:14   -18.045999c -2.53  -5.08c   -0.0000           1
iter: 109 16:04:17   -18.045978c -2.38  -4.87c   -0.0000           1
iter: 110 16:04:23   -18.045917c -2.03  -5.19c   -0.0000           2
iter: 111 16:04:30   -18.045855c -1.89  -5.03c   -0.0000           3
iter: 112 16:04:37   -18.045838c -1.99  -5.07c   -0.0000           3
iter: 113 16:04:47   -18.045745c -1.69  -5.07c   -0.0000           4
iter: 114 16:04:54   -18.045677c -1.45  -5.09c   -0.0000           3
iter: 115 16:05:02   -18.045776c -1.67  -5.02c   -0.0000           3
iter: 116 16:05:11   -18.045853c -1.68  -5.03c   -0.0000           4
iter: 117 16:05:21   -18.045927c -1.68  -5.09c   -0.0000           4
iter: 118 16:05:28   -18.046044c -1.66  -5.14c   -0.0000           3
iter: 119 16:05:35   -18.046101c -1.42  -5.21c   -0.0000           3
iter: 120 16:05:38   -18.046168c -1.80  -5.02c   -0.0000           1
iter: 121 16:05:41   -18.046183c -1.90  -4.72c   -0.0000           1
iter: 122 16:05:44   -18.046164c -2.25  -5.01c   -0.0000           1
iter: 123 16:05:49   -18.046134c -2.19  -5.26c   -0.0000           2
iter: 124 16:05:55   -18.046072c -2.10  -5.18c   -0.0000           2
iter: 125 16:06:02   -18.046025c -2.19  -5.09c   -0.0000           3
iter: 126 16:06:05   -18.046030c -2.40  -5.00c   -0.0000           1
iter: 127 16:06:12   -18.046035c -2.38  -5.22c   -0.0000           3
iter: 128 16:06:17   -18.046021c -2.14  -5.58c   -0.0000           2
iter: 129 16:06:20   -18.046028c -2.12  -4.70c   -0.0000           1
iter: 130 16:06:25   -18.046052c -2.22  -5.23c   -0.0000           2
iter: 131 16:06:28   -18.046071c -2.24  -4.76c   -0.0000           1
iter: 132 16:06:36   -18.046069c -2.14  -5.21c   -0.0000           3
iter: 133 16:06:39   -18.046069c -2.21  -4.91c   -0.0000           1
iter: 134 16:06:44   -18.046071c -2.43  -5.31c   -0.0000           2
iter: 135 16:06:47   -18.046069c -2.49  -5.23c   -0.0000           1
iter: 136 16:06:50   -18.046072c -2.75  -5.36c   -0.0000           1
iter: 137 16:06:53   -18.046080c -2.95  -5.41c   -0.0000           1
iter: 138 16:06:56   -18.046083c -2.75  -5.26c   -0.0000           1
iter: 139 16:06:59   -18.046086c -3.07  -5.35c   -0.0000           1
iter: 140 16:07:02   -18.046082c -2.72  -5.13c   -0.0000           1
iter: 141 16:07:07   -18.046071c -2.52  -5.36c   -0.0000           2
iter: 142 16:07:10   -18.046066c -2.55  -4.99c   -0.0000           1
iter: 143 16:07:15   -18.046041c -2.22  -5.15c   -0.0000           2
iter: 144 16:07:23   -18.046024c -2.09  -5.01c   -0.0000           3
iter: 145 16:07:28   -18.046033c -2.18  -5.42c   +0.0000           2
iter: 146 16:07:35   -18.045997c -1.95  -5.11c   -0.0000           3
iter: 147 16:07:42   -18.046006c -1.92  -4.98c   -0.0000           3
iter: 148 16:07:45   -18.046058c -2.10  -4.84c   -0.0000           1
iter: 149 16:07:50   -18.046093c -2.02  -5.18c   -0.0000           2
iter: 150 16:07:53   -18.046138c -2.32  -5.01c   -0.0000           1
iter: 151 16:08:01   -18.046169c -2.30  -5.14c   -0.0000           3
iter: 152 16:08:04   -18.046168c -2.37  -5.19c   -0.0000           1
iter: 153 16:08:07   -18.046170c -2.85  -5.51c   -0.0000           1
iter: 154 16:08:10   -18.046151c -2.66  -5.25c   -0.0000           1
iter: 155 16:08:13   -18.046149c -2.97  -5.58c   -0.0000           1
iter: 156 16:08:16   -18.046148c -3.06  -5.55c   -0.0000           1
iter: 157 16:08:19   -18.046125c -2.52  -4.84c   -0.0000           1
iter: 158 16:08:22   -18.046102c -2.30  -4.72c   -0.0000           1
iter: 159 16:08:29   -18.046071c -2.20  -5.29c   -0.0000           3
iter: 160 16:08:36   -18.045968c -1.93  -5.00c   -0.0000           3
iter: 161 16:08:44   -18.045957c -1.98  -4.94c   -0.0000           3
iter: 162 16:08:52   -18.045988c -2.15  -5.16c   -0.0000           3
iter: 163 16:08:59   -18.045962c -2.02  -5.03c   -0.0000           3
iter: 164 16:09:08   -18.045986c -1.95  -5.19c   +0.0000           4
iter: 165 16:09:16   -18.046043c -2.03  -5.04c   +0.0000           3
iter: 166 16:09:25   -18.046077c -2.03  -5.22c   +0.0000           4
iter: 167 16:09:32   -18.046114c -2.19  -5.25c   +0.0000           3
iter: 168 16:09:40   -18.046148c -2.10  -5.04c   +0.0000           3
iter: 169 16:09:47   -18.046166c -2.03  -5.03c   +0.0000           3
iter: 170 16:09:50   -18.046182c -2.36  -5.31c   +0.0000           1
iter: 171 16:09:53   -18.046172c -2.39  -4.99c   +0.0000           1
iter: 172 16:09:56   -18.046168c -2.69  -5.15c   +0.0000           1
iter: 173 16:10:01   -18.046157c -2.57  -5.28c   -0.0000           2
iter: 174 16:10:06   -18.046135c -2.53  -5.28c   -0.0000           2
iter: 175 16:10:14   -18.046107c -2.41  -5.08c   +0.0000           3
iter: 176 16:10:17   -18.046106c -2.57  -5.01c   +0.0000           1
iter: 177 16:10:24   -18.046113c -2.64  -5.24c   -0.0000           3
iter: 178 16:10:27   -18.046113c -2.63  -5.06c   -0.0000           1
iter: 179 16:10:30   -18.046117c -2.72  -5.08c   +0.0000           1
iter: 180 16:10:35   -18.046128c -2.71  -5.33c   -0.0000           2
iter: 181 16:10:38   -18.046139c -2.68  -5.09c   -0.0000           1
iter: 182 16:10:41   -18.046149c -2.85  -5.50c   -0.0000           1
iter: 183 16:10:44   -18.046153c -2.89  -5.54c   +0.0000           1
iter: 184 16:10:47   -18.046152c -3.17  -5.73c   -0.0000           1
iter: 185 16:10:50   -18.046148c -3.38  -5.80c   -0.0000           1
iter: 186 16:10:53   -18.046143c -3.08  -5.59c   -0.0000           1
iter: 187 16:10:56   -18.046144c -3.48  -5.82c   -0.0000           1
iter: 188 16:10:59   -18.046145c -3.35  -5.72c   +0.0000           1
iter: 189 16:11:02   -18.046146c -3.23  -5.48c   -0.0000           1
iter: 190 16:11:05   -18.046145c -2.96  -5.20c   -0.0000           1
iter: 191 16:11:12   -18.046141c -2.80  -5.43c   -0.0000           3
iter: 192 16:11:20   -18.046130c -2.52  -5.17c   -0.0000           3
iter: 193 16:11:27   -18.046111c -2.30  -4.97c   -0.0000           3
iter: 194 16:11:37   -18.046080c -2.14  -5.35c   -0.0000           4
iter: 195 16:11:44   -18.046051c -2.04  -5.09c   -0.0000           3
iter: 196 16:11:53   -18.046039c -2.04  -5.33c   -0.0000           4
iter: 197 16:12:01   -18.046035c -2.00  -5.15c   -0.0000           3
iter: 198 16:12:08   -18.046065c -2.13  -5.16c   -0.0000           3
iter: 199 16:12:11   -18.046111c -2.27  -4.83c   -0.0000           1
iter: 200 16:12:18   -18.046152c -2.44  -5.03c   +0.0000           3
iter: 201 16:12:21   -18.046180c -2.64  -5.37c   +0.0000           1
iter: 202 16:12:24   -18.046197c -2.48  -5.25c   +0.0000           1
iter: 203 16:12:27   -18.046198c -2.93  -5.64c   +0.0000           1
iter: 204 16:12:30   -18.046192c -3.27  -5.78c   +0.0000           1
iter: 205 16:12:33   -18.046181c -3.13  -5.55c   +0.0000           1
iter: 206 16:12:36   -18.046171c -3.14  -5.50c   +0.0000           1
iter: 207 16:12:39   -18.046164c -3.12  -5.36c   +0.0000           1
iter: 208 16:12:46   -18.046146c -2.53  -5.40c   +0.0000           3
iter: 209 16:12:49   -18.046142c -2.61  -5.10c   +0.0000           1
iter: 210 16:12:57   -18.046144c -2.71  -5.56c   +0.0000           3
iter: 211 16:13:04   -18.046134c -2.59  -5.34c   +0.0000           3
iter: 212 16:13:11   -18.046110c -2.32  -4.91c   +0.0000           3
iter: 213 16:13:19   -18.046083c -2.29  -4.79c   +0.0000           3
iter: 214 16:13:26   -18.046060c -2.35  -4.85c   +0.0000           3
iter: 215 16:13:36   -18.046046c -2.30  -5.24c   +0.0000           4
iter: 216 16:13:43   -18.046035c -2.10  -4.94c   +0.0000           3
iter: 217 16:13:53   -18.046042c -2.15  -5.20c   +0.0000           4
iter: 218 16:14:00   -18.046052c -2.03  -4.87c   +0.0000           3
iter: 219 16:14:10   -18.046061c -1.96  -5.06c   +0.0000           4
iter: 220 16:14:17   -18.046082c -1.88  -4.74c   +0.0000           3
iter: 221 16:14:27   -18.046088c -1.75  -4.92c   +0.0000           4
iter: 222 16:14:34   -18.046095c -1.75  -4.69c   +0.0000           3
iter: 223 16:14:43   -18.046053c -1.61  -5.02c   +0.0000           4
iter: 224 16:14:51   -18.045943c -1.46  -4.47c   +0.0000           3
iter: 225 16:15:00   -18.045836c -1.41  -4.95c   +0.0000           4
iter: 226 16:15:19   -18.045594c -1.25  -4.32c   +0.0000           8
iter: 227 16:15:26   -18.045462c -1.23  -4.36c   +0.0000           3
iter: 228 16:15:46   -18.045452c -1.16  -4.46c   +0.0000           9
iter: 229 16:16:05   -18.045511c -1.18  -4.62c   -0.0000           8
iter: 230 16:16:12   -18.045812c -1.30  -4.52c   -0.0000           3
iter: 231 16:16:35   -18.045977c -1.16  -4.60c   -0.0000          10
iter: 232 16:16:51   -18.046211c -1.33  -4.39c   -0.0000           7
iter: 233 16:17:11   -18.046481c -1.30  -4.53c   -0.0000           9
iter: 234 16:17:29   -18.046509c -1.33  -4.63c   -0.0000           8
iter: 235 16:17:34   -18.046585c -1.63  -5.12c   -0.0000           2
iter: 236 16:17:50   -18.046490c -1.60  -4.66c   -0.0000           7
iter: 237 16:18:04   -18.046398c -1.97  -4.57c   -0.0000           6
iter: 238 16:18:09   -18.046418c -2.21  -5.09c   -0.0000           2
iter: 239 16:18:23   -18.046370c -2.07  -4.59c   -0.0000           6
iter: 240 16:18:44   -18.046325c -2.27  -4.76c   -0.0000           9
iter: 241 16:18:52   -18.046292c -2.31  -5.30c   -0.0000           3
iter: 242 16:19:08   -18.046151c -1.83  -4.89c   -0.0000           7
iter: 243 16:19:19   -18.045972c -1.59  -3.95    -0.0000           5
iter: 244 16:19:35   -18.045606c -1.36  -5.10c   -0.0000           7
iter: 245 16:19:43   -18.045375c -1.33  -4.58c   -0.0000           3
iter: 246 16:20:05   -18.045197c -1.24  -5.55c   -0.0000          10
iter: 247 16:20:26   -18.044717c -0.96  -5.12c   -0.0000           9
iter: 248 16:20:46   -18.044276c -0.81  -4.83c   -0.0000           9
iter: 249 16:21:04   -18.043886c -0.71  -4.93c   -0.0000           8
iter: 250 16:21:29   -18.042923c -0.42  -4.10c   -0.0000          11
iter: 251 16:21:54   -18.037783  -0.18  -4.15c   -0.0000          11
iter: 252 16:22:14   -18.036715  -0.17  -5.06c   -0.0000           9
iter: 253 16:22:39   -18.033910c -0.02  -4.17c   -0.0000          11
iter: 254 16:23:04   -18.018193  +0.33  -4.41c   -0.0000          11
iter: 255 16:23:33   -17.982982  +0.67  -4.89c   -0.0000          13
iter: 256 16:24:05   -17.768313  +1.27  -4.30c   -0.0000          14
iter: 257 16:24:34   -17.171258  +1.75  -4.36c   -0.0000          13
iter: 258 16:25:01   -16.240495  +2.06  -3.81    -0.0000          12
iter: 259 16:25:28   -15.182628  +2.26  -5.07c   -0.0000          12
iter: 260 16:25:57   -15.952582  +2.12  -4.05c   -0.0000          13
iter: 261 16:26:22   -14.811926  +2.32  -4.95c   -0.0000          11
iter: 262 16:26:51   -16.218741  +2.05  -4.88c   -0.0000          13
iter: 263 16:27:14   -13.538045  +2.46  -4.98c   -0.0000          10
iter: 264 16:27:41   -15.253958  +2.23  -4.75c   -0.0000          12
iter: 265 16:28:03   -13.604141  +2.49  -5.32c   -0.0000          10
iter: 266 16:28:30   -16.673342  +2.03  -4.73c   -0.0000          12
iter: 267 16:29:06   -18.039709  +1.22  -4.57c   -0.0000          16
iter: 268 16:29:36   -17.369162  +1.96  -4.62c   -0.0000          13
iter: 269 16:30:01   -16.768799  +2.16  -4.81c   -0.0000          11
iter: 270 16:30:25   -17.353280  +1.98  -3.26    -0.0000          11
iter: 271 16:30:50   -17.643326  +1.81  -4.18c   -0.0000          11
iter: 272 16:31:17   -17.587816  +1.76  -4.72c   -0.0000          12
iter: 273 16:31:44   -17.131001  +1.87  -5.04c   -0.0000          12
iter: 274 16:32:11   -16.242731  +2.08  -4.91c   -0.0000          12
iter: 275 16:32:35   -14.878317  +2.30  -4.52c   -0.0000          11
iter: 276 16:33:00   -14.555276  +2.31  -4.70c   -0.0000          11
iter: 277 16:33:54    21.196269  +3.63  -5.34c   -0.0000          24
iter: 278 16:34:54    63.687828  +3.96  -4.59c   -0.0000          27
iter: 279 16:35:56    55.346881  +3.89  -5.01c   -0.0000          28
iter: 280 16:39:14   123.394388  +4.18  -1.98    -0.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter: 281 16:43:07    18.386875  +3.45  -2.51    +0.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter: 282 16:47:10   -20.183947  +2.48  -3.83    +0.0000           9
iter: 283 16:47:35   -24.016638  +2.40  -4.36c   +0.0000          11
iter: 284 16:47:57   -25.697708  +2.03  -5.06c   +0.0000          10
iter: 285 16:48:18   -26.346427  +0.90  -4.93c   +0.0000           9
iter: 286 16:48:38   -26.430186  +0.19  -5.24c   +0.0000           9
iter: 287 16:48:54   -26.444115  +0.08  -4.44c   +0.0000           7
iter: 288 16:49:12   -26.439658  +0.43  -5.24c   +0.0000           8
iter: 289 16:49:28   -26.452880  -1.55  -4.03c   +0.0000           7
iter: 290 16:49:40   -26.453158  -2.09  -4.76c   +0.0000           5
iter: 291 16:49:51   -26.453220c -1.83  -4.66c   +0.0000           5
iter: 292 16:50:03   -26.452958c -1.11  -5.23c   +0.0000           5
iter: 293 16:50:15   -26.453311c -2.94  -5.08c   +0.0000           5
iter: 294 16:50:24   -26.453318c -3.84  -4.42c   +0.0000           4
iter: 295 16:50:34   -26.453320c -4.07  -4.28c   +0.0000           4
iter: 296 16:50:36   -26.453320c -3.65  -5.34c   +0.0000           1
iter: 297 16:50:39   -26.453321c -5.04  -5.83c   +0.0000           1
iter: 298 16:50:42   -26.453321c -5.69  -6.09c   +0.0000           1
iter: 299 16:50:45   -26.453321c -5.84  -6.01c   +0.0000           1
iter: 300 16:50:48   -26.453321c -5.28  -6.24c   +0.0000           1
iter: 301 16:50:51   -26.453321c -6.33c -6.68c   +0.0000           1

Occupied states converged after 205 e/g evaluations
Unoccupied states are not converged.

Converged after 301 iterations.

Dipole moment: (-0.000001, 0.000000, -0.477086) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.000027)
   1 C  ( 0.000000,  0.000000,  0.000014)
   2 H  ( 0.000000,  0.000000,  0.000001)
   3 H  ( 0.000000,  0.000000, -0.000001)

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

Kinetic:        +24.039855
Potential:      -27.216408
External:        +0.000000
XC:             -23.656080
Entropy (-ST):   +0.000000
Local:           +0.379312
SIC:             +0.000000
--------------------------
Free energy:    -26.453321
Extrapolated:   -26.453321

Spin contamination: 0.000042 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.05960    1.00000    -27.05964    1.00000
    1    -16.11712    1.00000    -16.11710    1.00000
    2    -12.35776    1.00000    -12.35775    1.00000
    3    -11.07279    1.00000    -11.07281    1.00000
    4    -10.01619    1.00000    -10.01623    1.00000
    5     -6.40380    1.00000     -6.40382    1.00000
    6     -1.25616    0.00000      0.04384    0.00000
    7      0.21708    0.00000      0.48616    0.00000
    8      1.13887    0.00000      4.04007    0.00000
    9      2.00213    0.00000      5.78637    0.00000
   10      5.00082    0.00000      9.67192    0.00000
   11     11.32795    0.00000      9.86955    0.00000
   12     14.90167    0.00000     12.06247    0.00000
   13     15.21117    0.00000     14.77511    0.00000
   14     18.33750    0.00000     14.96044    0.00000
   15     32.52473    0.00000     17.56922    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.044     0.044   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.911     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:                                0.260     0.260   0.0% |
 Hartree integrate/restrict:                 0.032     0.032   0.0% |
 Poisson:                                    0.157     0.007   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.032     0.032   0.0% |
  Communicate to 1D:                         0.026     0.026   0.0% |
  Communicate to 2D:                         0.033     0.033   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.016     0.016   0.0% |
 XC 3D grid:                                 1.453     1.453   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5224.854     1.886   0.0% |
 Apply hamiltonian:                          0.227     0.227   0.0% |
 Density:                                    0.044     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.037     0.037   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                5218.992    37.960   0.7% |
  Get Search Direction:                    161.579   161.579   3.1% ||
  Inner loop:                             5008.862    97.509   1.9% ||
   Energy and gradients:                   570.840    18.044   0.3% |
    Unitary gradients:                      25.192    25.192   0.5% |
    e/g grid calculations:                 527.603    17.420   0.3% |
     Apply hamiltonian:                    510.184   510.184   9.7% |---|
   Unitary matrix:                           1.443     1.443   0.0% |
   Update Kohn-Sham energy:               4339.070     0.115   0.0% |
    Density:                                95.875     0.061   0.0% |
     Atomic density matrices:                9.760     9.760   0.2% |
     Mix:                                   73.142    73.142   1.4% ||
     Multipole moments:                      0.296     0.296   0.0% |
     Pseudo density:                        12.615    12.556   0.2% |
      Symmetrize density:                    0.060     0.060   0.0% |
    Hamiltonian:                          4243.080     5.137   0.1% |
     Atomic:                                 0.610     0.600   0.0% |
      XC Correction:                         0.010     0.010   0.0% |
     Calculate atomic Hamiltonians:          0.778     0.778   0.0% |
     Communicate:                          278.440   278.440   5.3% |-|
     Hartree integrate/restrict:            81.923    81.923   1.6% ||
     New Kinetic Energy:                    38.551    38.551   0.7% |
     Poisson:                              439.263    12.472   0.2% |
      Communicate from 1D:                  98.000    98.000   1.9% ||
      Communicate from 2D:                 119.453   119.453   2.3% ||
      Communicate to 1D:                    61.891    61.891   1.2% |
      Communicate to 2D:                    91.036    91.036   1.7% ||
      FFT 1D:                               23.096    23.096   0.4% |
      FFT 2D:                               33.315    33.315   0.6% |
     XC 3D grid:                          3389.836  3389.836  64.8% |-------------------------|
     vbar:                                   8.541     8.541   0.2% |
  Orthonormalize:                           10.591     0.138   0.0% |
   calc_s_matrix:                            1.584     1.584   0.0% |
   inverse-cholesky:                         1.865     1.865   0.0% |
   projections:                              0.087     0.087   0.0% |
   rotate_psi_s:                             6.917     6.917   0.1% |
 Hamiltonian:                                1.839     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:                               0.139     0.139   0.0% |
  Hartree integrate/restrict:                0.027     0.027   0.0% |
  New Kinetic Energy:                        0.018     0.018   0.0% |
  Poisson:                                   0.186     0.006   0.0% |
   Communicate from 1D:                      0.034     0.034   0.0% |
   Communicate from 2D:                      0.061     0.061   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.035     0.035   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.014     0.014   0.0% |
  XC 3D grid:                                1.463     1.463   0.0% |
  vbar:                                      0.003     0.003   0.0% |
 Orthonormalize:                             0.038     0.000   0.0% |
  Orthonormalize:                            0.038     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.009     0.009   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.024     0.024   0.0% |
 Subspace diag:                              1.829     0.003   0.0% |
  calc_h_matrix:                             1.638     0.057   0.0% |
   Apply hamiltonian:                        1.581     1.581   0.0% |
  diagonalize:                               0.019     0.019   0.0% |
  rotate_psi:                                0.168     0.168   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.844     6.844   0.1% |
-------------------------------------------------------------------
Total:                                              5233.654 100.0%

Memory usage: 648.66 MiB
Date: Mon Oct  2 16:50:55 2023
