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

User:   aes38@compute-90
Date:   Mon Oct  2 15:16:12 2023
Arch:   x86_64
Pid:    1544095
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/TPSS/fourthext
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 /users/home/aes38/Rydberg/new/formaldehyde/Real/fourthext/triplet.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: 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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {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: 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 

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: 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: 183.62 MiB
  Calculator: 30.14 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: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 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: all

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  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: 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.)

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: 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 

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: 245.38 MiB
  Calculator: 31.04 MiB
    Density: 10.96 MiB
      Arrays: 10.90 MiB
      Localized functions: 0.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.00 MiB
      Arrays: 8.10 MiB
      XC: 0.90 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 11.07 MiB
      Arrays psit_nG: 9.57 MiB
      Eigensolver: 1.50 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: all

... 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 15:16:37   -18.893713  -0.60  -3.73    -2.0000           5
iter:   2 15:16:45   -18.906657  -1.34  -4.26c   -2.0000           6
iter:   3 15:16:52   -18.906824  -0.65  -4.22c   -2.0000           5
iter:   4 15:16:59   -18.905573c -0.22  -4.40c   -2.0000           5
iter:   5 15:17:04   -18.907556c -0.52  -3.70    -2.0000           3
iter:   6 15:17:08   -18.908865c -1.24  -3.99    -2.0000           3
iter:   7 15:17:14   -18.909248c -1.72  -5.20c   -2.0000           4
iter:   8 15:17:20   -18.909026c -1.05  -5.13c   -2.0000           4
iter:   9 15:17:26   -18.909342c -1.61  -4.98c   -2.0000           4
iter:  10 15:17:30   -18.909467c -2.22  -4.40c   -2.0000           3
iter:  11 15:17:35   -18.909494c -2.51  -4.30c   -2.0000           3
iter:  12 15:17:39   -18.909494c -2.35  -4.44c   -2.0000           3
iter:  13 15:17:44   -18.909512c -2.88  -4.93c   -2.0000           3
iter:  14 15:17:45   -18.909510c -2.59  -4.13c   -2.0000           1
iter:  15 15:17:50   -18.909522c -3.82  -4.96c   -2.0000           3
iter:  16 15:17:52   -18.909522c -3.60  -4.50c   -2.0000           1
iter:  17 15:17:54   -18.909516c -2.82  -4.39c   -2.0000           1
iter:  18 15:17:56   -18.909523c -3.93  -4.56c   -2.0000           1
iter:  19 15:17:57   -18.909523c -3.93  -4.64c   -2.0000           1
iter:  20 15:17:59   -18.909522c -3.34  -4.49c   -2.0000           1
iter:  21 15:18:01   -18.909522c -3.41  -4.63c   -2.0000           1
iter:  22 15:18:03   -18.909524c -4.40  -5.16c   -2.0000           1
iter:  23 15:18:04   -18.909524c -4.72  -4.99c   -2.0000           1
iter:  24 15:18:06   -18.909524c -4.59  -5.09c   -2.0000           1
iter:  25 15:18:08   -18.909524c -4.13  -4.96c   -2.0000           1
iter:  26 15:18:12   -18.909524c -5.20  -5.43c   -2.0000           1
iter:  27 15:18:13   -18.909524c -5.18  -5.53c   -2.0000           1
iter:  28 15:18:15   -18.909524c -5.01  -5.32c   -2.0000           1
iter:  29 15:18:17   -18.909524c -4.42  -5.17c   -2.0000           1
iter:  30 15:18:19   -18.909524c -5.40  -5.63c   -2.0000           1
iter:  31 15:18:21   -18.909524c -5.18  -5.46c   -2.0000           1
iter:  32 15:18:22   -18.909524c -4.85  -5.27c   -2.0000           1
iter:  33 15:18:24   -18.909524c -4.37  -4.92c   -2.0000           1
iter:  34 15:18:30   -18.909524c -4.51  -5.26c   -2.0000           4
iter:  35 15:18:32   -18.909524c -4.27  -4.96c   -2.0000           1
iter:  36 15:18:33   -18.909524c -4.52  -4.64c   -2.0000           1
iter:  37 15:18:38   -18.909524c -3.99  -4.66c   -2.0000           3
iter:  38 15:18:40   -18.909524c -4.46  -4.71c   -2.0000           1
iter:  39 15:18:46   -18.909524c -4.56  -5.21c   -2.0000           4
iter:  40 15:18:48   -18.909524c -4.46  -4.68c   -2.0000           1
iter:  41 15:18:52   -18.909523c -3.80  -4.66c   -2.0000           3
iter:  42 15:18:54   -18.909524c -4.88  -4.61c   -2.0000           1
iter:  43 15:19:00   -18.909524c -4.70  -5.17c   -2.0000           4
iter:  44 15:19:02   -18.909524c -4.24  -4.63c   -2.0000           1
iter:  45 15:19:06   -18.909523c -3.56  -4.59c   -2.0000           3
iter:  46 15:19:08   -18.909524c -5.38  -4.54c   -2.0000           1
iter:  47 15:19:14   -18.909524c -4.81  -5.09c   -2.0000           4
iter:  48 15:19:16   -18.909524c -4.38  -4.61c   -2.0000           1
iter:  49 15:19:21   -18.909523c -3.46  -5.30c   -2.0000           4
iter:  50 15:19:23   -18.909524c -4.82  -4.55c   -2.0000           1
iter:  51 15:19:29   -18.909524c -4.85  -5.11c   -2.0000           4
iter:  52 15:19:31   -18.909524c -5.05  -4.67c   -2.0000           1
iter:  53 15:19:35   -18.909523c -3.44  -4.61c   -2.0000           3
iter:  54 15:19:37   -18.909524c -4.49  -4.62c   -2.0000           1
iter:  55 15:19:45   -18.909524c -4.96  -5.15c   -2.0000           4
iter:  56 15:19:47   -18.909524c -5.44  -4.83c   -2.0000           1
iter:  57 15:19:49   -18.909524c -3.99  -4.67c   -2.0000           1
iter:  58 15:19:53   -18.909524c -5.01  -4.75c   -2.0000           3
iter:  59 15:19:55   -18.909524c -3.68  -4.77c   -2.0000           1
iter:  60 15:20:01   -18.909524c -4.78  -5.33c   -2.0000           4
iter:  61 15:20:02   -18.909524c -5.20  -5.03c   -2.0000           1
iter:  62 15:20:04   -18.909524c -5.24  -4.98c   -2.0000           1
iter:  63 15:20:06   -18.909524c -4.79  -5.06c   -2.0000           1
iter:  64 15:20:08   -18.909524c -5.35  -5.47c   -2.0000           1
iter:  65 15:20:09   -18.909524c -5.43  -5.08c   -2.0000           1
iter:  66 15:20:14   -18.909524c -5.09  -4.90c   -2.0000           3
iter:  67 15:20:16   -18.909524c -4.73  -5.14c   -2.0000           1
iter:  68 15:20:22   -18.909524c -4.03  -5.41c   -2.0000           4
iter:  69 15:20:23   -18.909524c -4.15  -5.04c   -2.0000           1
iter:  70 15:20:25   -18.909524c -5.72  -5.08c   -2.0000           1
iter:  71 15:20:27   -18.909524c -5.65  -5.18c   -2.0000           1
iter:  72 15:20:29   -18.909524c -4.97  -5.10c   -2.0000           1
iter:  73 15:20:33   -18.909524c -4.85  -4.80c   -2.0000           3
iter:  74 15:20:35   -18.909524c -4.86  -4.83c   -2.0000           1
iter:  75 15:20:42   -18.909522c -3.58  -4.33c   -2.0000           5
iter:  76 15:20:47   -18.909522c -3.23  -5.15c   -2.0000           3
iter:  77 15:20:48   -18.909524c -3.76  -4.81c   -2.0000           1
iter:  78 15:20:50   -18.909524c -5.52  -5.18c   -2.0000           1
iter:  79 15:20:52   -18.909524c -5.79  -5.99c   -2.0000           1
iter:  80 15:20:54   -18.909524c -4.73  -5.49c   -2.0000           1
iter:  81 15:20:55   -18.909524c -4.78  -5.71c   -2.0000           1
iter:  82 15:20:57   -18.909524c -4.95  -5.20c   -2.0000           1
iter:  83 15:20:59   -18.909524c -4.64  -5.35c   -2.0000           1
iter:  84 15:21:01   -18.909524c -5.48  -5.91c   -2.0000           1
iter:  85 15:21:02   -18.909524c -5.61  -5.84c   -2.0000           1
iter:  86 15:21:04   -18.909524c -5.49  -5.65c   -2.0000           1
iter:  87 15:21:06   -18.909524c -5.21  -5.58c   -2.0000           1
iter:  88 15:21:08   -18.909524c -6.18c -6.23c   -2.0000           1

Occupied states converged after 183 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:21:08  -16.242473     6.2e-01
iter:   2  15:21:09  -16.244664     1.1e+00
iter:   3  15:21:09  -16.231212     2.5e+01
iter:   4  15:21:10  -16.239627     1.3e+01
iter:   5  15:21:10  -16.244256     2.3e+00
iter:   6  15:21:10  -16.245000     7.4e-01
iter:   7  15:21:11  -16.243690     3.4e+00
iter:   8  15:21:11  -16.190556     1.4e+02
iter:   9  15:21:12  -16.244050     3.1e+00
iter:  10  15:21:12  -16.245348     8.6e-02
iter:  11  15:21:13  -16.243150     5.7e+00
iter:  12  15:21:13  -16.243873     4.0e+00
iter:  13  15:21:13  -16.244808     1.4e+00
iter:  14  15:21:14  -16.245513     1.0e-01
iter:  15  15:21:14  -16.245373     8.2e-01
iter:  16  15:21:15  -16.238376     1.9e+01
iter:  17  15:21:15  -16.245321     1.0e+00
iter:  18  15:21:15  -16.245727     5.1e-02
iter:  19  15:21:16  -16.245490     6.3e-01
iter:  20  15:21:16  -16.245407     8.0e-01
iter:  21  15:21:17  -16.245472     4.9e-01
iter:  22  15:21:17  -16.245667     3.2e-02
iter:  23  15:21:18  -16.245642     1.4e-01
iter:  24  15:21:18  -16.245685     1.2e-01
iter:  25  15:21:18  -16.243428     6.4e+00
iter:  26  15:21:19  -16.245761     1.3e-01
iter:  27  15:21:19  -16.245813     6.9e-03
iter:  28  15:21:20  -16.245758     1.8e-01
iter:  29  15:21:20  -16.245732     2.3e-01
iter:  30  15:21:20  -16.245780     6.7e-02
iter:  31  15:21:21  -16.245793     2.4e-03
iter:  32  15:21:21  -16.245744     8.2e-02
iter:  33  15:21:22  -16.245126     1.8e+00
iter:  34  15:21:22  -16.245766     7.5e-02
iter:  35  15:21:23  -16.245803     1.1e-03
iter:  36  15:21:23  -16.245804     4.2e-02
iter:  37  15:21:23  -16.245814     5.2e-02
iter:  38  15:21:24  -16.245828     4.3e-02
iter:  39  15:21:24  -16.245838     8.8e-04
iter:  40  15:21:25  -16.245830     4.7e-03
iter:  41  15:21:25  -16.245817     3.2e-03
iter:  42  15:21:25  -16.245649     3.8e-01
iter:  43  15:21:26  -16.245784     7.8e-03
iter:  44  15:21:26  -16.245788     9.9e-03
iter:  45  15:21:27  -16.245792     2.3e-02
iter:  46  15:21:27  -16.245794     4.9e-02
iter:  47  15:21:28  -16.245811     9.4e-03
iter:  48  15:21:28  -16.245816     1.8e-03
iter:  49  15:21:28  -16.245817     1.1e-03
iter:  50  15:21:29  -16.245685     3.2e-01
iter:  51  15:21:29  -16.245808     2.9e-03
iter:  52  15:21:30  -16.245808     1.1e-03
iter:  53  15:21:30  -16.245806     2.3e-03
iter:  54  15:21:30  -16.245805     1.1e-02
iter:  55  15:21:31  -16.245792     5.2e-02
iter:  56  15:21:31  -16.245813     9.5e-04
iter:  57  15:21:32  -16.245811     7.8e-03
iter:  58  15:21:32  -16.245808     2.0e-02
iter:  59  15:21:33  -16.245757     1.4e-01
iter:  60  15:21:33  -16.245802     2.5e-02
iter:  61  15:21:33  -16.245810     2.7e-03
iter:  62  15:21:34  -16.245804     1.6e-02
iter:  63  15:21:34  -16.245775     9.8e-02
iter:  64  15:21:35  -16.245792     8.5e-02
iter:  65  15:21:35  -16.245831     1.7e-03
iter:  66  15:21:36  -16.245825     4.4e-02
iter:  67  15:21:36  -16.245773     2.3e-01
iter:  68  15:21:36  -16.245525     8.8e-01
iter:  69  15:21:37  -16.244486     3.2e+00
iter:  70  15:21:37  -16.242800     6.7e+00
iter:  71  15:21:38  -16.240618     1.1e+01
iter:  72  15:21:38  -16.245205     7.7e-01
iter:  73  15:21:39  -16.245427     1.2e-01
iter:  74  15:21:39  -16.244287     3.0e+00
iter:  75  15:21:39  -16.238833     1.6e+01
iter:  76  15:21:40  -16.227393     4.3e+01
iter:  77  15:21:40  -16.210041     8.5e+01
iter:  78  15:21:41  -16.188825     1.3e+02
iter:  79  15:21:41  -16.200606     1.1e+02
iter:  80  15:21:41  -16.204486     9.7e+01
iter:  81  15:21:42  -16.108692     3.3e+02
iter:  82  15:21:42  -16.245765     1.7e-01
iter:  83  15:21:43  -16.245846     3.8e-02
iter:  84  15:21:43  -16.245763     4.9e-01
iter:  85  15:21:44  -16.245312     1.8e+00
iter:  86  15:21:44  -16.245957     3.3e-02
iter:  87  15:21:44  -16.245967     1.2e-02
iter:  88  15:21:45  -16.245975     3.1e-02
iter:  89  15:21:45  -16.245979     6.5e-02
iter:  90  15:21:46  -16.245939     3.9e-01
iter:  91  15:21:46  -16.245550     1.4e+00
iter:  92  15:21:46  -16.244920     2.6e+00
iter:  93  15:21:47  -16.245312     1.5e+00
iter:  94  15:21:47  -16.245734     4.0e-01
iter:  95  15:21:48  -16.243947     5.9e+00
iter:  96  15:21:48  -16.226948     5.8e+01
iter:  97  15:21:49  -16.223395     6.9e+01
iter:  98  15:21:49  -16.222811     7.3e+01
iter:  99  15:21:49  -16.205354     1.1e+02
iter: 100  15:21:50  -16.225159     5.8e+01
iter: 101  15:21:50  -16.223638     6.4e+01
iter: 102  15:21:51  -16.238865     2.4e+01
iter: 103  15:21:51  -16.240649     1.9e+01
iter: 104  15:21:52  -16.246751     3.3e+00
iter: 105  15:21:52  -16.247960     3.9e-01
iter: 106  15:21:52  -16.246064     5.3e+00
iter: 107  15:21:53  -16.247051     3.2e+00
iter: 108  15:21:53  -16.231401     4.9e+01
iter: 109  15:21:54  -16.248173     5.6e-01
iter: 110  15:21:54  -16.248352     5.9e-02
iter: 111  15:21:54  -16.247645     2.2e+00
iter: 112  15:21:55  -16.247659     2.2e+00
iter: 113  15:21:55  -16.244955     1.1e+01
iter: 114  15:21:56  -16.248399     3.6e-01
iter: 115  15:21:56  -16.248519     5.1e-02
iter: 116  15:21:57  -16.248354     4.9e-01
iter: 117  15:21:57  -16.248269     2.7e-01
iter: 118  15:21:57  -16.238526     2.9e+01
iter: 119  15:21:58  -16.247780     2.2e+00
iter: 120  15:21:58  -16.248648     9.3e-02
iter: 121  15:21:59  -16.248246     1.4e+00
iter: 122  15:21:59  -16.248254     1.4e+00
iter: 123  15:22:00  -16.241263     2.2e+01
iter: 124  15:22:00  -16.248630     4.4e-01
iter: 125  15:22:00  -16.248796     2.0e-02
iter: 126  15:22:01  -16.248780     8.4e-02
iter: 127  15:22:01  -16.248398     7.3e-01
iter: 128  15:22:02  -16.237097     3.3e+01
iter: 129  15:22:02  -16.248221     1.2e+00
iter: 130  15:22:02  -16.248758     2.3e-02
iter: 131  15:22:03  -16.248231     2.0e+00
iter: 132  15:22:03  -16.248161     2.2e+00
iter: 133  15:22:04  -16.246786     6.0e+00
iter: 134  15:22:04  -16.243986     1.4e+01
iter: 135  15:22:05  -16.248806     2.5e-01
iter: 136  15:22:05  -16.248896     4.4e-02
iter: 137  15:22:05  -16.248310     1.2e+00
iter: 138  15:22:06  -16.247221     4.9e+00
iter: 139  15:22:06  -16.248578     8.6e-01
iter: 140  15:22:07  -16.248905     2.7e-01
iter: 141  15:22:07  -16.249033     3.2e-01
iter: 142  15:22:07  -16.248330     2.4e+00
iter: 143  15:22:08  -16.247663     4.3e+00
iter: 144  15:22:08  -16.249107     1.6e-01
iter: 145  15:22:09  -16.249096     1.9e-01
iter: 146  15:22:10  -16.248895     6.9e-01
iter: 147  15:22:10  -16.248863     8.4e-01
iter: 148  15:22:11  -16.249012     3.9e-01
iter: 149  15:22:12  -16.249178     4.2e-02
iter: 150  15:22:12  -16.249138     2.2e-01
iter: 151  15:22:13  -16.247279     5.3e+00
iter: 152  15:22:13  -16.249075     3.2e-01
iter: 153  15:22:13  -16.249185     1.8e-02
iter: 154  15:22:14  -16.249086     2.7e-01
iter: 155  15:22:14  -16.249082     2.7e-01
iter: 156  15:22:15  -16.248639     1.4e+00
iter: 157  15:22:15  -16.249174     3.8e-02
iter: 158  15:22:15  -16.249203     6.8e-03
iter: 159  15:22:16  -16.249221     6.2e-02
iter: 160  15:22:16  -16.249125     3.3e-01
iter: 161  15:22:17  -16.247334     5.1e+00
iter: 162  15:22:17  -16.249195     1.2e-01
iter: 163  15:22:18  -16.249235     1.5e-02
iter: 164  15:22:18  -16.249098     3.4e-01
iter: 165  15:22:19  -16.249032     4.7e-01
iter: 166  15:22:19  -16.248190     2.9e+00
iter: 167  15:22:20  -16.249226     2.6e-02
iter: 168  15:22:20  -16.249245     7.9e-03
iter: 169  15:22:21  -16.249274     5.8e-02
iter: 170  15:22:21  -16.249257     1.2e-01
iter: 171  15:22:21  -16.249276     5.8e-02
iter: 172  15:22:22  -16.249282     2.5e-02
iter: 173  15:22:22  -16.249197     1.9e-01
iter: 174  15:22:23  -16.247682     3.9e+00
iter: 175  15:22:23  -16.249191     2.0e-01
iter: 176  15:22:23  -16.249277     2.3e-02
iter: 177  15:22:24  -16.249177     3.2e-01
iter: 178  15:22:24  -16.248997     8.3e-01
iter: 179  15:22:25  -16.249103     5.8e-01
iter: 180  15:22:25  -16.249337     2.5e-02
iter: 181  15:22:25  -16.248954     9.5e-01
iter: 182  15:22:26  -16.234370     3.7e+01
iter: 183  15:22:26  -16.248730     1.4e+00
iter: 184  15:22:27  -16.249302     4.9e-02
iter: 185  15:22:27  -16.248673     1.5e+00
iter: 186  15:22:28  -16.247938     3.4e+00
iter: 187  15:22:28  -16.248739     1.6e+00
iter: 188  15:22:28  -16.249409     1.4e-01
iter: 189  15:22:29  -16.249436     3.1e-01
iter: 190  15:22:29  -16.245972     9.7e+00
iter: 191  15:22:30  -16.249393     4.9e-01
iter: 192  15:22:30  -16.249575     4.6e-02
iter: 193  15:22:31  -16.249451     3.8e-01
iter: 194  15:22:31  -16.249022     1.5e+00
iter: 195  15:22:31  -16.248659     2.5e+00
iter: 196  15:22:32  -16.249515     1.1e-01
iter: 197  15:22:32  -16.249569     9.8e-02
iter: 198  15:22:33  -16.249581     3.0e-01
iter: 199  15:22:33  -16.249597     4.3e-01
iter: 200  15:22:33  -16.241058     2.4e+01
iter: 201  15:22:34  -16.249581     4.2e-01
iter: 202  15:22:34  -16.249742     4.7e-02
iter: 203  15:22:35  -16.249695     2.6e-01
iter: 204  15:22:35  -16.248695     2.7e+00
iter: 205  15:22:36  -16.249541     5.4e-01
iter: 206  15:22:36  -16.249763     9.3e-02
iter: 207  15:22:36  -16.249804     1.0e-01
iter: 208  15:22:37  -16.248273     3.9e+00
iter: 209  15:22:37  -16.249775     2.2e-01
iter: 210  15:22:38  -16.249850     3.6e-02
iter: 211  15:22:38  -16.249776     2.2e-01
iter: 212  15:22:38  -16.249369     1.3e+00
iter: 213  15:22:39  -16.249680     4.7e-01
iter: 214  15:22:39  -16.249872     2.9e-02
iter: 215  15:22:40  -16.249841     1.6e-01
iter: 216  15:22:40  -16.249432     1.2e+00
iter: 217  15:22:41  -16.249813     2.8e-01
iter: 218  15:22:41  -16.249919     3.9e-02
iter: 219  15:22:41  -16.249921     3.6e-02
iter: 220  15:22:42  -16.249083     2.1e+00
iter: 221  15:22:42  -16.249884     1.0e-01
iter: 222  15:22:43  -16.249926     2.7e-03
iter: 223  15:22:43  -16.249900     6.3e-02
iter: 224  15:22:44  -16.249870     1.4e-01
iter: 225  15:22:44  -16.249690     6.3e-01
iter: 226  15:22:44  -16.249927     1.9e-02
iter: 227  15:22:45  -16.249931     2.8e-02
iter: 228  15:22:45  -16.249916     9.2e-02
iter: 229  15:22:46  -16.249613     8.3e-01
iter: 230  15:22:46  -16.249914     9.9e-02
iter: 231  15:22:46  -16.249946     1.9e-02
iter: 232  15:22:47  -16.249931     4.8e-02
iter: 233  15:22:47  -16.249766     4.7e-01
iter: 234  15:22:48  -16.249901     1.1e-01
iter: 235  15:22:48  -16.249948     2.0e-03
iter: 236  15:22:49  -16.249949     7.9e-03
iter: 237  15:22:49  -16.249899     1.5e-01
iter: 238  15:22:49  -16.249942     4.8e-02
iter: 239  15:22:50  -16.249960     1.5e-03
iter: 240  15:22:50  -16.249958     6.8e-03
iter: 241  15:22:51  -16.249950     2.2e-02
iter: 242  15:22:51  -16.249944     3.2e-02
iter: 243  15:22:52  -16.249928     7.1e-02
iter: 244  15:22:52  -16.249954     9.6e-04
iter: 245  15:22:52  -16.249954     2.1e-03
iter: 246  15:22:53  -16.249956     5.8e-03
iter: 247  15:22:53  -16.249944     4.5e-02
iter: 248  15:22:54  -16.249963     1.0e-03
iter: 249  15:22:54  -16.249963     1.7e-03
iter: 250  15:22:54  -16.249961     1.0e-02
iter: 251  15:22:55  -16.249956     2.1e-02
iter: 252  15:22:55  -16.249962     4.7e-03
iter: 253  15:22:56  -16.249962     6.8e-04
iter: 254  15:22:56  -16.249961     1.9e-03
iter: 255  15:22:57  -16.249961     2.2e-03
iter: 256  15:22:57  -16.249961     6.5e-03
iter: 257  15:22:57  -16.249963     1.0e-03
iter: 258  15:22:58  -16.249964     2.2e-04

Unoccupied orbitals converged after 258 iterations

Converged after 88 iterations.

Dipole moment: (0.000018, -0.001239, -0.603845) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.568636)
   1 C  ( 0.000000,  0.000000,  0.016700)
   2 H  ( 0.000000,  0.000000, -0.065752)
   3 H  ( 0.000000,  0.000000, -0.065755)

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

Kinetic:        +17.781861
Potential:      -20.101590
External:        +0.000000
XC:             -16.953181
Entropy (-ST):   +0.000000
Local:           +0.363385
SIC:             +0.000000
--------------------------
Free energy:    -18.909524
Extrapolated:   -18.909524

Spin contamination: 0.044600 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.88902    1.00000    -32.99643    1.00000
    1    -19.89790    1.00000    -20.51106    1.00000
    2    -16.07342    1.00000    -17.46026    1.00000
    3    -15.65138    1.00000    -16.21626    1.00000
    4    -14.45757    1.00000    -14.93964    1.00000
    5     -9.77369    0.00000    -12.49498    1.00000
    6     -6.36208    0.00000     -6.53606    0.00000
    7     -1.46071    0.00000     -2.13014    0.00000
    8     -0.61142    0.00000     -1.57379    1.00000
    9     -0.36260    0.00000     -1.09378    0.00000
   10      0.06285    0.00000     -0.77706    0.00000
   11      0.31360    0.00000     -0.42816    0.00000
   12      0.57842    0.00000     -0.12385    0.00000
   13      0.59630    0.00000     -0.07150    0.00000
   14      0.60449    0.00000      0.02713    0.00000
   15      0.66166    0.00000      0.02977    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.022     0.022   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.443     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:                                0.221     0.221   0.1% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.124     0.013   0.0% |
  Communicate from 1D:                       0.026     0.026   0.0% |
  Communicate from 2D:                       0.022     0.022   0.0% |
  Communicate to 1D:                         0.022     0.022   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 1.077     1.077   0.3% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 401.575     0.630   0.2% |
 Apply hamiltonian:                          0.173     0.173   0.0% |
 Density:                                    0.023     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.018     0.018   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 399.603     9.955   2.4% ||
  Get Search Direction:                     73.692    73.692  18.0% |------|
  Gradient unoccupied orbitals:             58.967     9.400   2.3% ||
   Apply hamiltonian:                       44.737    44.737  10.9% |---|
   Orthonormalize:                           4.830     0.101   0.0% |
    calc_s_matrix:                           0.789     0.789   0.2% |
    inverse-cholesky:                        0.579     0.579   0.1% |
    projections:                             0.069     0.069   0.0% |
    rotate_psi_s:                            3.293     3.293   0.8% |
  Inner loop:                              255.249     6.600   1.6% ||
   Energy and gradients:                    33.644     0.750   0.2% |
    Unitary gradients:                       1.453     1.453   0.4% |
    e/g grid calculations:                  31.440     0.622   0.2% |
     Apply hamiltonian:                     30.818    30.818   7.5% |--|
   Unitary matrix:                           0.111     0.111   0.0% |
   Update Kohn-Sham energy:                214.895     0.010   0.0% |
    Density:                                 4.539     0.005   0.0% |
     Atomic density matrices:                0.558     0.558   0.1% |
     Mix:                                    3.227     3.227   0.8% |
     Multipole moments:                      0.050     0.050   0.0% |
     Pseudo density:                         0.699     0.696   0.2% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           210.347     0.254   0.1% |
     Atomic:                                 0.062     0.062   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.067     0.067   0.0% |
     Communicate:                           16.816    16.816   4.1% |-|
     Hartree integrate/restrict:             3.049     3.049   0.7% |
     New Kinetic Energy:                     2.223     2.223   0.5% |
     Poisson:                               17.167     0.588   0.1% |
      Communicate from 1D:                   3.663     3.663   0.9% |
      Communicate from 2D:                   3.135     3.135   0.8% |
      Communicate to 1D:                     3.000     3.000   0.7% |
      Communicate to 2D:                     3.817     3.817   0.9% |
      FFT 1D:                                1.163     1.163   0.3% |
      FFT 2D:                                1.801     1.801   0.4% |
     XC 3D grid:                           170.366   170.366  41.6% |----------------|
     vbar:                                   0.342     0.342   0.1% |
  Orthonormalize:                            1.740     0.038   0.0% |
   calc_s_matrix:                            0.286     0.286   0.1% |
   inverse-cholesky:                         0.259     0.259   0.1% |
   projections:                              0.026     0.026   0.0% |
   rotate_psi_s:                             1.132     1.132   0.3% |
 Hamiltonian:                                1.122     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:                               0.091     0.091   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.091     0.004   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.908     0.908   0.2% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.025     0.000   0.0% |
  Orthonormalize:                            0.025     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.009     0.009   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.318     6.318   1.5% ||
-------------------------------------------------------------------
Total:                                               409.359 100.0%

Memory usage: 501.65 MiB
Date: Mon Oct  2 15:23:01 2023
