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

User:   aes38@compute-81
Date:   Wed Aug 16 04:11:07 2023
Arch:   x86_64
Pid:    459846
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/fd/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: 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: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

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

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

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 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: 455.43 MiB
  Calculator: 341.18 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 185.05 MiB
      Arrays psit_nG: 159.99 MiB
      Eigensolver: 25.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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

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: 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.)

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: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1904.34 MiB
  Calculator: 341.18 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 185.05 MiB
      Arrays psit_nG: 159.99 MiB
      Eigensolver: 25.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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
                         energy  eigst   dens
iter:   1 04:20:25   -14.439606  +0.14  -5.43c   +0.0000
iter:   2 04:24:24   -14.739756  -0.65  -4.58c   +0.0000
iter:   3 04:28:22   -14.788393  -1.03  -4.59c   +0.0000
iter:   4 04:33:01   -14.837574  -0.55  -4.05c   +0.0000
iter:   5 04:37:17   -14.791695  +0.38  -4.64c   +0.0000
iter:   6 04:41:42   -14.881073  -0.68  -4.50c   +0.0000
iter:   7 04:46:05   -14.893601  -1.15  -4.83c   +0.0000
iter:   8 04:47:45   -14.894788  +0.12  -4.80c   +0.0000
iter:   9 04:49:15   -14.771619  +1.48  -4.16c   +0.0000
iter:  10 04:50:47   -14.902688  -0.78  -4.33c   +0.0000
iter:  11 04:51:37   -14.903663  -1.90  -4.60c   +0.0000
iter:  12 04:52:42   -14.903828c -0.89  -4.39c   +0.0000
iter:  13 04:53:48   -14.903640c -0.65  -4.61c   +0.0000
iter:  14 04:54:53   -14.899972c +0.03  -4.87c   +0.0000
iter:  15 04:55:51   -14.904821c -2.13  -5.04c   +0.0000
iter:  16 04:56:50   -14.904882c -2.41  -4.58c   +0.0000
iter:  17 04:57:46   -14.904814c -1.44  -4.87c   +0.0000
iter:  18 04:58:43   -14.904014c -0.64  -4.06c   +0.0000
iter:  19 04:59:33   -14.904956c -2.28  -4.90c   +0.0000
iter:  20 05:00:32   -14.904983c -3.51  -4.55c   +0.0000
iter:  21 05:01:21   -14.904983c -2.69  -4.64c   +0.0000
iter:  22 05:02:19   -14.904983c -2.58  -4.97c   +0.0000
iter:  23 05:03:08   -14.904969c -2.19  -4.17c   +0.0000
iter:  24 05:03:33   -14.904997c -4.15  -4.54c   +0.0000
iter:  25 05:03:56   -14.904997c -3.46  -4.61c   +0.0000
iter:  26 05:04:21   -14.904998c -3.37  -4.42c   +0.0000
iter:  27 05:05:10   -14.904961c -2.05  -4.58c   +0.0000
iter:  28 05:05:34   -14.905000c -4.20  -4.70c   +0.0000
iter:  29 05:05:59   -14.905000c -5.48  -5.31c   +0.0000
iter:  30 05:06:24   -14.905000c -4.25  -4.66c   +0.0000
iter:  31 05:06:47   -14.905000c -3.89  -4.89c   +0.0000
iter:  32 05:07:11   -14.905000c -4.84  -4.83c   +0.0000
iter:  33 05:07:35   -14.905001c -5.44  -5.41c   +0.0000
iter:  34 05:07:59   -14.905000c -4.62  -5.09c   +0.0000
iter:  35 05:08:41   -14.905000c -4.55  -3.88    +0.0000
iter:  36 05:09:05   -14.905001c -5.30  -5.69c   +0.0000
iter:  37 05:09:30   -14.905001c -6.03  -5.44c   +0.0000
iter:  38 05:09:55   -14.905001c -5.05  -5.50c   +0.0000
iter:  39 05:10:18   -14.905000c -4.36  -5.16c   +0.0000
iter:  40 05:10:43   -14.905001c -5.61  -5.45c   +0.0000
iter:  41 05:11:07   -14.905001c -5.39  -5.38c   +0.0000
iter:  42 05:11:48   -14.905001c -4.86  -3.93    +0.0000
iter:  43 05:12:13   -14.905001c -4.63  -5.36c   +0.0000
iter:  44 05:12:38   -14.905000c -3.96  -5.04c   +0.0000
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iter: 796 13:26:09   -14.940046  +0.60  -3.40    +0.0000
iter: 797 13:26:28   -14.950740  +0.32  -3.79    +0.0000
iter: 798 13:26:54   -14.958781  -0.02  -4.24c   +0.0000
iter: 799 13:27:16   -14.941302  +0.69  -4.43c   +0.0000
iter: 800 13:27:36   -14.960908  -0.02  -4.15c   -0.0000
iter: 801 13:27:52   -14.965689  -0.63  -4.11c   -0.0000
iter: 802 13:28:12   -14.965124c -0.23  -3.99    -0.0000
iter: 803 13:28:37   -14.945218  +0.74  -4.57c   +0.0000
iter: 804 13:29:00   -14.969488  -0.43  -4.12c   +0.0000
iter: 805 13:29:17   -14.971770  -0.92  -4.07c   +0.0000
iter: 806 13:29:33   -14.972129c -0.64  -3.79    +0.0000
iter: 807 13:29:56   -14.964037  +0.35  -4.21c   +0.0000
iter: 808 13:30:18   -14.974162  -0.49  -4.66c   +0.0000
iter: 809 13:30:38   -14.976191  -0.84  -4.50c   +0.0000
iter: 810 13:31:00   -14.973883c -0.17  -4.37c   +0.0000
iter: 811 13:31:23   -14.977885c -1.55  -4.49c   +0.0000
iter: 812 13:31:40   -14.978085c -1.31  -3.82    +0.0000
iter: 813 13:31:59   -14.977251c -0.56  -3.65    +0.0000
iter: 814 13:32:22   -14.969136  +0.21  -4.02c   +0.0000
iter: 815 13:32:41   -14.979130  -1.41  -3.54    +0.0000
iter: 816 13:32:58   -14.979443  -2.32  -3.94    +0.0000
iter: 817 13:33:18   -14.979206c -1.14  -4.08c   +0.0000
iter: 818 13:33:37   -14.979527c -1.36  -5.02c   +0.0000
iter: 819 13:33:57   -14.974576c -0.09  -3.89    +0.0000
iter: 820 13:34:17   -14.979721c -1.58  -3.85    +0.0000
iter: 821 13:34:33   -14.979891c -2.60  -4.61c   +0.0000
iter: 822 13:34:50   -14.979892c -2.08  -4.28c   +0.0000
iter: 823 13:35:09   -14.979902c -1.91  -4.87c   +0.0000
iter: 824 13:35:29   -14.979034c -0.84  -4.09c   +0.0000
iter: 825 13:35:49   -14.980057c -2.53  -3.89    +0.0000
iter: 826 13:36:05   -14.980083c -2.71  -4.77c   +0.0000
iter: 827 13:36:25   -14.979944c -1.52  -4.93c   +0.0000
iter: 828 13:36:44   -14.979970c -1.52  -4.81c   +0.0000
iter: 829 13:37:01   -14.980113c -1.98  -4.49c   +0.0000
iter: 830 13:37:21   -14.980189c -2.54  -4.65c   +0.0000
iter: 831 13:37:40   -14.980046c -1.61  -4.65c   +0.0000
iter: 832 13:38:00   -14.980163c -1.98  -4.80c   +0.0000
iter: 833 13:38:20   -14.980261c -3.08  -4.48c   +0.0000
iter: 834 13:38:39   -14.980256c -2.46  -5.10c   +0.0000
iter: 835 13:38:59   -14.979816c -1.22  -4.15c   +0.0000
iter: 836 13:39:18   -14.980235c -2.03  -5.18c   +0.0000
iter: 837 13:39:41   -14.979794c -1.15  -4.79c   +0.0000
iter: 838 13:39:57   -14.980217c -1.79  -4.61c   +0.0000
iter: 839 13:40:17   -14.980328c -2.53  -4.92c   +0.0000
iter: 840 13:40:34   -14.980331c -2.53  -4.85c   +0.0000
iter: 841 13:40:53   -14.979844c -1.16  -4.11c   +0.0000
iter: 842 13:41:10   -14.979721c -1.00  -4.42c   +0.0000
iter: 843 13:41:30   -14.980347c -2.40  -4.82c   +0.0000
iter: 844 13:41:49   -14.980352c -2.35  -4.68c   +0.0000
iter: 845 13:42:06   -14.980380c -3.18  -5.09c   +0.0000
iter: 846 13:42:23   -14.980335c -2.08  -4.38c   +0.0000
iter: 847 13:42:39   -14.980285c -1.80  -4.43c   +0.0000
iter: 848 13:42:59   -14.980236c -1.66  -4.62c   +0.0000
iter: 849 13:43:19   -14.979778c -1.14  -4.51c   +0.0000
iter: 850 13:43:38   -14.980382c -2.81  -4.77c   +0.0000
iter: 851 13:43:55   -14.980400c -3.53  -4.23c   +0.0000
iter: 852 13:44:12   -14.980402c -4.43  -4.38c   +0.0000
iter: 853 13:44:28   -14.980385c -2.58  -4.78c   +0.0000
iter: 854 13:44:45   -14.980404c -3.54  -4.62c   +0.0000
iter: 855 13:45:05   -14.980404c -3.54  -4.93c   +0.0000
iter: 856 13:45:21   -14.980406c -3.67  -4.99c   +0.0000
iter: 857 13:45:38   -14.980404c -3.36  -4.22c   +0.0000
iter: 858 13:45:55   -14.980398c -2.89  -4.25c   +0.0000
iter: 859 13:46:11   -14.980408c -3.61  -4.58c   +0.0000
iter: 860 13:46:28   -14.980410c -4.04  -4.63c   +0.0000
iter: 861 13:46:45   -14.980406c -3.33  -4.23c   +0.0000
iter: 862 13:47:04   -14.980390c -2.68  -5.13c   +0.0000
iter: 863 13:47:24   -14.980396c -2.84  -4.70c   +0.0000
iter: 864 13:47:43   -14.980316c -1.87  -4.50c   +0.0000
iter: 865 13:48:03   -14.980411c -3.68  -4.92c   +0.0000
iter: 866 13:48:23   -14.980413c -4.30  -4.83c   +0.0000
iter: 867 13:48:39   -14.980407c -3.22  -4.50c   +0.0000
iter: 868 13:48:56   -14.980413c -4.51  -5.02c   +0.0000
iter: 869 13:49:10   -14.980414c -5.58  -5.07c   +0.0000
iter: 870 13:49:27   -14.980413c -4.23  -4.87c   +0.0000
iter: 871 13:49:43   -14.980413c -3.87  -4.72c   +0.0000
iter: 872 13:50:00   -14.980413c -3.89  -4.94c   +0.0000
iter: 873 13:50:17   -14.980404c -2.90  -5.02c   -0.0000
iter: 874 13:50:33   -14.980414c -5.14  -4.67c   -0.0000
iter: 875 13:50:50   -14.980414c -5.60  -5.00c   +0.0000
iter: 876 13:50:58   -14.980414c -5.14  -5.27c   -0.0000
iter: 877 13:51:15   -14.980414c -4.94  -5.16c   -0.0000
iter: 878 13:51:26   -14.980414c -6.19  -5.19c   -0.0000
iter: 879 13:51:37   -14.980414c -6.28  -5.09c   -0.0000
iter: 880 13:51:48   -14.980414c -5.85  -5.27c   -0.0000
iter: 881 13:51:59   -14.980414c -5.70  -4.93c   -0.0000
iter: 882 13:52:12   -14.980414c -4.54  -4.45c   -0.0000
iter: 883 13:52:32   -14.980414c -5.52  -5.14c   -0.0000
iter: 884 13:52:46   -14.980414c -4.83  -4.89c   -0.0000
iter: 885 13:53:00   -14.980414c -5.56  -4.68c   -0.0000
iter: 886 13:53:14   -14.980414c -5.43  -5.14c   -0.0000
iter: 887 13:53:27   -14.980414c -5.76  -4.93c   -0.0000
iter: 888 13:53:41   -14.980414c -7.41c -5.17c   -0.0000

Occupied states converged after 450 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  13:53:44  -13.113223     3.0e+00
iter:   2  13:53:46  -13.132040     2.7e+00
iter:   3  13:53:49  -13.271534     1.5e+00
iter:   4  13:53:52  -13.295581     2.1e+00
iter:   5  13:53:55  -13.237597     2.7e+00
iter:   6  13:53:58  -13.200512     2.3e+00
iter:   7  13:54:01  -13.213394     2.3e+00
iter:   8  13:54:04  -13.214984     1.8e+00
iter:   9  13:54:07  -13.272151     1.4e+00
iter:  10  13:54:10  -13.298339     8.2e-01
iter:  11  13:54:14  -13.308010     1.7e-01
iter:  12  13:54:17  -13.302296     2.1e-01
iter:  13  13:54:20  -13.289574     6.3e-01
iter:  14  13:54:23  -13.291335     6.2e-01
iter:  15  13:54:26  -13.302528     2.5e-01
iter:  16  13:54:29  -13.303228     4.1e-01
iter:  17  13:54:32  -13.302830     3.1e-01
iter:  18  13:54:35  -13.307706     1.2e-01
iter:  19  13:54:38  -13.310825     2.3e-02
iter:  20  13:54:41  -13.309770     9.3e-02
iter:  21  13:54:44  -13.307666     1.4e-01
iter:  22  13:54:47  -13.309091     5.8e-02
iter:  23  13:54:50  -13.310153     1.9e-02
iter:  24  13:54:53  -13.310536     1.4e-02
iter:  25  13:54:56  -13.310725     2.5e-02
iter:  26  13:54:59  -13.307977     7.8e-02
iter:  27  13:55:02  -13.309493     2.8e-02
iter:  28  13:55:05  -13.310212     1.6e-02
iter:  29  13:55:08  -13.310641     2.1e-02
iter:  30  13:55:11  -13.311043     1.8e-02
iter:  31  13:55:14  -13.311041     9.7e-03
iter:  32  13:55:17  -13.311133     6.0e-03
iter:  33  13:55:20  -13.311116     6.6e-03
iter:  34  13:55:23  -13.311045     1.0e-02
iter:  35  13:55:27  -13.310950     3.3e-02
iter:  36  13:55:30  -13.311026     1.3e-02
iter:  37  13:55:33  -13.311117     8.1e-03
iter:  38  13:55:36  -13.311211     3.8e-03
iter:  39  13:55:39  -13.311194     4.1e-03
iter:  40  13:55:42  -13.311163     8.1e-03
iter:  41  13:55:45  -13.311155     7.0e-03
iter:  42  13:55:48  -13.311211     4.8e-03
iter:  43  13:55:51  -13.311203     6.0e-03
iter:  44  13:55:54  -13.311209     4.8e-03
iter:  45  13:55:57  -13.311207     3.8e-03
iter:  46  13:56:00  -13.311237     2.9e-03
iter:  47  13:56:03  -13.311244     3.6e-03
iter:  48  13:56:06  -13.311253     2.2e-03
iter:  49  13:56:09  -13.311225     2.5e-03
iter:  50  13:56:12  -13.311240     1.7e-03
iter:  51  13:56:15  -13.311246     2.0e-03
iter:  52  13:56:18  -13.311265     1.4e-03
iter:  53  13:56:21  -13.311248     2.4e-03
iter:  54  13:56:24  -13.311256     1.8e-03
iter:  55  13:56:27  -13.311268     1.1e-03
iter:  56  13:56:31  -13.311263     2.1e-03
iter:  57  13:56:34  -13.311243     3.5e-03
iter:  58  13:56:37  -13.311265     1.7e-03
iter:  59  13:56:40  -13.311277     6.5e-04
iter:  60  13:56:43  -13.311277     5.1e-04
iter:  61  13:56:46  -13.311267     1.1e-03
iter:  62  13:56:49  -13.311231     3.3e-03
iter:  63  13:56:52  -13.311253     1.6e-03
iter:  64  13:56:55  -13.311270     7.2e-04
iter:  65  13:56:58  -13.311279     6.9e-04
iter:  66  13:57:01  -13.311278     1.3e-03
iter:  67  13:57:04  -13.311248     3.2e-03
iter:  68  13:57:07  -13.311267     1.7e-03
iter:  69  13:57:10  -13.311279     7.9e-04
iter:  70  13:57:13  -13.311277     9.9e-04
iter:  71  13:57:16  -13.311267     2.1e-03
iter:  72  13:57:19  -13.311261     1.9e-03
iter:  73  13:57:22  -13.311267     1.2e-03
iter:  74  13:57:25  -13.311264     1.2e-03
iter:  75  13:57:28  -13.311264     1.6e-03
iter:  76  13:57:31  -13.311213     6.7e-03
iter:  77  13:57:34  -13.311204     7.1e-03
iter:  78  13:57:37  -13.311215     5.8e-03
iter:  79  13:57:40  -13.311138     9.0e-03
iter:  80  13:57:43  -13.310860     2.5e-02
iter:  81  13:57:46  -13.310142     6.9e-02
iter:  82  13:57:49  -13.309041     1.4e-01
iter:  83  13:57:53  -13.307567     2.3e-01
iter:  84  13:57:56  -13.306026     3.2e-01
iter:  85  13:57:59  -13.307973     1.9e-01
iter:  86  13:58:02  -13.309520     8.1e-02
iter:  87  13:58:05  -13.310510     2.3e-02
iter:  88  13:58:08  -13.310985     9.1e-03
iter:  89  13:58:11  -13.310469     4.3e-02
iter:  90  13:58:14  -13.308730     1.1e-01
iter:  91  13:58:17  -13.308109     1.2e-01
iter:  92  13:58:20  -13.309503     4.6e-02
iter:  93  13:58:23  -13.310244     2.1e-02
iter:  94  13:58:26  -13.311037     5.3e-03
iter:  95  13:58:29  -13.310893     1.9e-02
iter:  96  13:58:32  -13.310516     2.4e-02
iter:  97  13:58:35  -13.310731     8.0e-03
iter:  98  13:58:38  -13.310952     8.8e-03
iter:  99  13:58:41  -13.310534     5.9e-02
iter: 100  13:58:44  -13.310469     2.6e-02
iter: 101  13:58:47  -13.310460     1.6e-02
iter: 102  13:58:50  -13.310070     1.9e-02
iter: 103  13:58:53  -13.310338     1.9e-02
iter: 104  13:58:56  -13.310981     1.5e-02
iter: 105  13:58:59  -13.310934     9.3e-03
iter: 106  13:59:02  -13.310995     5.7e-03
iter: 107  13:59:05  -13.311108     7.1e-04
iter: 108  13:59:09  -13.310696     2.1e-02
iter: 109  13:59:12  -13.310201     3.5e-02
iter: 110  13:59:15  -13.309941     3.1e-02
iter: 111  13:59:18  -13.310400     1.2e-02
iter: 112  13:59:21  -13.310710     1.4e-02
iter: 113  13:59:24  -13.310053     2.7e-02
iter: 114  13:59:27  -13.310587     1.7e-02
iter: 115  13:59:30  -13.310800     8.0e-03
iter: 116  13:59:33  -13.310603     8.5e-03
iter: 117  13:59:36  -13.310032     3.0e-02
iter: 118  13:59:39  -13.309419     7.4e-02
iter: 119  13:59:42  -13.310228     2.4e-02
iter: 120  13:59:45  -13.310755     6.6e-03
iter: 121  13:59:48  -13.310994     9.8e-03
iter: 122  13:59:51  -13.310297     4.1e-02
iter: 123  13:59:54  -13.308047     9.1e-02
iter: 124  13:59:57  -13.308809     5.5e-02
iter: 125  14:00:00  -13.309907     2.2e-02
iter: 126  14:00:03  -13.310562     9.0e-03
iter: 127  14:00:06  -13.310507     4.8e-02
iter: 128  14:00:09  -13.310609     4.3e-02
iter: 129  14:00:12  -13.310569     1.3e-02
iter: 130  14:00:15  -13.310881     3.0e-03
iter: 131  14:00:18  -13.310939     1.7e-02
iter: 132  14:00:21  -13.310849     2.1e-02
iter: 133  14:00:25  -13.309993     3.4e-02
iter: 134  14:00:28  -13.310508     1.0e-02
iter: 135  14:00:31  -13.310727     6.8e-03
iter: 136  14:00:34  -13.311055     4.6e-03
iter: 137  14:00:37  -13.310906     8.7e-03
iter: 138  14:00:40  -13.310690     2.3e-02
iter: 139  14:00:43  -13.310517     1.1e-02
iter: 140  14:00:46  -13.310797     6.4e-03
iter: 141  14:00:49  -13.311011     7.7e-03
iter: 142  14:00:52  -13.311140     1.4e-03
iter: 143  14:00:55  -13.310505     2.5e-02
iter: 144  14:00:58  -13.310836     1.4e-02
iter: 145  14:01:01  -13.310942     1.0e-02
iter: 146  14:01:04  -13.311132     2.5e-03
iter: 147  14:01:07  -13.311064     3.2e-03
iter: 148  14:01:10  -13.310834     1.5e-02
iter: 149  14:01:13  -13.311004     5.8e-03
iter: 150  14:01:16  -13.311075     3.0e-03
iter: 151  14:01:19  -13.311153     8.2e-04
iter: 152  14:01:22  -13.311126     2.4e-03
iter: 153  14:01:25  -13.311040     6.9e-03
iter: 154  14:01:28  -13.311078     3.6e-03
iter: 155  14:01:31  -13.311127     1.4e-03
iter: 156  14:01:34  -13.311144     9.9e-04
iter: 157  14:01:37  -13.311114     2.7e-03
iter: 158  14:01:40  -13.311091     2.4e-03
iter: 159  14:01:43  -13.311100     1.4e-03
iter: 160  14:01:46  -13.311102     1.3e-03
iter: 161  14:01:49  -13.311128     1.7e-03
iter: 162  14:01:52  -13.311133     1.2e-03
iter: 163  14:01:56  -13.311147     6.1e-04
iter: 164  14:01:59  -13.311151     5.0e-04
iter: 165  14:02:02  -13.311150     7.9e-04
iter: 166  14:02:05  -13.311144     8.3e-04
iter: 167  14:02:08  -13.311141     8.6e-04
iter: 168  14:02:11  -13.311132     9.7e-04
iter: 169  14:02:14  -13.311118     1.1e-03
iter: 170  14:02:17  -13.311094     1.4e-03
iter: 171  14:02:20  -13.311104     1.2e-03
iter: 172  14:02:23  -13.311115     1.1e-03
iter: 173  14:02:26  -13.311143     6.4e-04
iter: 174  14:02:29  -13.311145     3.7e-04

Unoccupied orbitals converged after 174 iterations

Converged after 888 iterations.

Dipole moment: (-0.000652, -0.003013, -0.429843) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.507088)
   1 C  ( 0.000000,  0.000000,  0.010082)
   2 H  ( 0.000000,  0.000000, -0.063885)
   3 H  ( 0.000000,  0.000000, -0.063879)

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

Kinetic:        +16.784809
Potential:      -19.388535
External:        +0.000000
XC:             -12.739065
Entropy (-ST):   +0.000000
Local:           +0.362377
SIC:             +0.000000
--------------------------
Free energy:    -14.980414
Extrapolated:   -14.980414

Spin contamination: 0.970959 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.43853    1.00000    -32.27651    1.00000
    1    -19.56926    1.00000    -20.00020    1.00000
    2    -16.06885    1.00000    -17.06905    1.00000
    3    -15.49832    1.00000    -15.97679    1.00000
    4    -14.47865    1.00000    -14.77812    1.00000
    5    -10.05410    0.00000    -12.09809    1.00000
    6     -6.63118    0.00000     -6.68126    0.00000
    7     -2.18235    0.00000     -1.73734    0.00000
    8     -1.62511    1.00000     -0.76994    0.00000
    9     -1.14458    0.00000     -0.57159    0.00000
   10     -0.83445    0.00000      0.08521    0.00000
   11     -0.45395    0.00000      0.26154    0.00000
   12     -0.14460    0.00000      0.56403    0.00000
   13     -0.11455    0.00000      0.58096    0.00000
   14      0.00371    0.00000      0.59391    0.00000
   15      0.00416    0.00000      0.66961    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.889     0.889   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                10.280     0.028   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:                                0.289     0.289   0.0% |
 Hartree integrate/restrict:                 0.359     0.359   0.0% |
 Poisson:                                    1.883     0.061   0.0% |
  Communicate from 1D:                       0.282     0.282   0.0% |
  Communicate from 2D:                       0.297     0.297   0.0% |
  Communicate to 1D:                         0.336     0.336   0.0% |
  Communicate to 2D:                         0.308     0.308   0.0% |
  FFT 1D:                                    0.189     0.189   0.0% |
  FFT 2D:                                    0.410     0.410   0.0% |
 XC 3D grid:                                 7.660     7.660   0.0% |
 vbar:                                       0.059     0.059   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               35433.429   144.897   0.4% |
 Apply hamiltonian:                          0.326     0.326   0.0% |
 Direct Minimisation step:               35003.633  1006.854   2.8% ||
  Get Search Direction:                   2995.863  2995.863   8.4% |--|
  Gradient unoccupied orbitals:            119.390    60.258   0.2% |
   Apply hamiltonian:                       35.765    35.765   0.1% |
   Orthonormalize:                          23.367     0.035   0.0% |
    calc_s_matrix:                           5.585     5.585   0.0% |
    inverse-cholesky:                        0.911     0.911   0.0% |
    projections:                             0.124     0.124   0.0% |
    rotate_psi_s:                           16.712    16.712   0.0% |
  Inner loop:                            30744.752  2146.748   6.0% |-|
   Energy and gradients:                  5265.750   480.420   1.4% ||
    Unitary gradients:                     560.923   560.923   1.6% ||
    e/g grid calculations:                4224.407   391.226   1.1% |
     Apply hamiltonian:                   3833.180  3833.180  10.8% |---|
   Unitary matrix:                           3.036     3.036   0.0% |
   Update Kohn-Sham energy:              23329.218     5.668   0.0% |
    Density:                              1264.245     0.178   0.0% |
     Atomic density matrices:               91.702    91.702   0.3% |
     Mix:                                  908.286   908.286   2.6% ||
     Multipole moments:                      5.712     5.712   0.0% |
     Pseudo density:                       258.367   258.189   0.7% |
      Symmetrize density:                    0.178     0.178   0.0% |
    Hamiltonian:                         22059.305    29.790   0.1% |
     Atomic:                                 1.821     1.793   0.0% |
      XC Correction:                         0.028     0.028   0.0% |
     Calculate atomic Hamiltonians:          4.071     4.071   0.0% |
     Communicate:                          350.540   350.540   1.0% |
     Hartree integrate/restrict:           685.634   685.634   1.9% ||
     New Kinetic Energy:                  1396.746  1396.746   3.9% |-|
     Poisson:                             3784.920   156.069   0.4% |
      Communicate from 1D:                 592.345   592.345   1.7% ||
      Communicate from 2D:                 598.879   598.879   1.7% ||
      Communicate to 1D:                   594.043   594.043   1.7% ||
      Communicate to 2D:                   683.771   683.771   1.9% ||
      FFT 1D:                              379.168   379.168   1.1% |
      FFT 2D:                              780.645   780.645   2.2% ||
     XC 3D grid:                         15708.074 15708.074  44.2% |-----------------|
     vbar:                                  97.709    97.709   0.3% |
  Orthonormalize:                          136.774     0.234   0.0% |
   calc_s_matrix:                           33.025    33.025   0.1% |
   inverse-cholesky:                        14.889    14.889   0.0% |
   projections:                              0.791     0.791   0.0% |
   rotate_psi_s:                            87.834    87.834   0.2% |
 Inner loop:                                25.858     1.877   0.0% |
  Energy and gradients:                      4.144     0.488   0.0% |
   Unitary gradients:                        0.451     0.451   0.0% |
   e/g grid calculations:                    3.205     0.302   0.0% |
    Apply hamiltonian:                       2.903     2.903   0.0% |
  Unitary matrix:                            0.003     0.003   0.0% |
  Update Kohn-Sham energy:                  19.834     0.005   0.0% |
   Density:                                  1.008     0.000   0.0% |
    Atomic density matrices:                 0.015     0.015   0.0% |
    Mix:                                     0.778     0.778   0.0% |
    Multipole moments:                       0.001     0.001   0.0% |
    Pseudo density:                          0.214     0.213   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             18.822     0.027   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.003     0.003   0.0% |
    Communicate:                             0.286     0.286   0.0% |
    Hartree integrate/restrict:              0.581     0.581   0.0% |
    New Kinetic Energy:                      1.046     1.046   0.0% |
    Poisson:                                 3.166     0.143   0.0% |
     Communicate from 1D:                    0.498     0.498   0.0% |
     Communicate from 2D:                    0.449     0.449   0.0% |
     Communicate to 1D:                      0.506     0.506   0.0% |
     Communicate to 2D:                      0.582     0.582   0.0% |
     FFT 1D:                                 0.322     0.322   0.0% |
     FFT 2D:                                 0.668     0.668   0.0% |
    XC 3D grid:                             13.623    13.623   0.0% |
    vbar:                                    0.088     0.088   0.0% |
 Orthonormalize:                             0.629     0.000   0.0% |
  Orthonormalize:                            0.629     0.000   0.0% |
   calc_s_matrix:                            0.167     0.167   0.0% |
   inverse-cholesky:                         0.090     0.090   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.370     0.370   0.0% |
 Subspace diag:                            258.087     0.131   0.0% |
  calc_h_matrix:                           202.590    34.616   0.1% |
   Apply hamiltonian:                      167.974   167.974   0.5% |
  diagonalize:                               3.251     3.251   0.0% |
  rotate_psi:                               52.115    52.115   0.1% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      67.246    67.246   0.2% |
-------------------------------------------------------------------
Total:                                             35511.845 100.0%

Memory usage: 22.12 GiB
Date: Wed Aug 16 14:02:59 2023
