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

User:   aes38@compute-88
Date:   Mon Oct  2 15:15:48 2023
Arch:   x86_64
Pid:    2431731
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/thirdext
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/ethylene/Real/thirdext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': '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:
  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: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

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

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

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 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*296 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: 183.23 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 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: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

Initialize ...

species:
  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: -2105.216880  # 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*296 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: 246.79 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 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: 6
Number of atomic orbitals: 80
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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 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   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  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 15:16:03   -27.964808  -0.40  -3.72    -2.0000           2
iter:   2 15:16:08   -27.985793  -0.85  -4.73c   -2.0000           3
iter:   3 15:16:17   -27.982670  -0.04  -4.02c   -2.0000           6
iter:   4 15:16:28   -27.987643c -1.06  -3.15    -2.0000           8
iter:   5 15:16:39   -27.987192c -0.53  -4.01c   -2.0000           8
iter:   6 15:16:47   -27.988428c -1.17  -2.80    -2.0000           5
iter:   7 15:16:54   -27.988909c -1.57  -2.83    -2.0000           5
iter:   8 15:17:03   -27.988344c -0.64  -3.54    -2.0000           6
iter:   9 15:17:15   -27.988931c -1.01  -3.44    -2.0000           8
iter:  10 15:17:24   -27.989379c -2.15  -3.86    -2.0000           6
iter:  11 15:17:37   -27.989388c -1.76  -3.02    -2.0000           7
iter:  12 15:17:40   -27.989379c -1.63  -4.77c   -2.0000           2
iter:  13 15:17:49   -27.989239c -1.27  -3.46    -2.0000           6
iter:  14 15:17:59   -27.989488c -2.56  -2.94    -2.0000           7
iter:  15 15:18:03   -27.989510c -2.76  -4.03c   -2.0000           3
iter:  16 15:18:11   -27.989465c -1.76  -3.08    -2.0000           5
iter:  17 15:18:14   -27.989538c -2.66  -4.50c   -2.0000           2
iter:  18 15:18:21   -27.989541c -2.85  -3.04    -2.0000           5
iter:  19 15:18:30   -27.989542c -2.69  -2.90    -2.0000           5
iter:  20 15:18:31   -27.989546c -2.78  -4.61c   -2.0000           1
iter:  21 15:18:42   -27.989461c -2.15  -4.22c   -2.0000           7
iter:  22 15:18:52   -27.989551c -3.51  -3.07    -2.0000           7
iter:  23 15:18:54   -27.989558c -3.69  -4.59c   -2.0000           1
iter:  24 15:19:08   -27.988807c -1.21  -4.14c   -2.0000          10
iter:  25 15:19:18   -27.989539c -2.95  -3.15    -2.0000           7
iter:  26 15:19:28   -27.989517c -2.80  -2.62    -2.0000           7
iter:  27 15:19:35   -27.989555c -3.61  -2.92    -2.0000           5
iter:  28 15:19:46   -27.989551c -3.48  -3.03    -2.0000           6
iter:  29 15:19:48   -27.989557c -3.50  -4.65c   -2.0000           1
iter:  30 15:20:01   -27.988469c -1.30  -3.60    -2.0000           9
iter:  31 15:20:11   -27.989534c -2.93  -2.92    -2.0000           7
iter:  32 15:20:22   -27.989448c -2.43  -2.75    -2.0000           8
iter:  33 15:20:32   -27.989555c -3.73  -2.89    -2.0000           7
iter:  34 15:20:42   -27.989554c -3.77  -2.92    -2.0000           7
iter:  35 15:20:45   -27.989558c -3.80  -4.69c   -2.0000           1
iter:  36 15:20:59   -27.988496c -1.23  -3.27    -2.0000          10
iter:  37 15:21:09   -27.989541c -3.08  -2.86    -2.0000           7
iter:  38 15:21:20   -27.989480c -2.51  -3.02    -2.0000           8
iter:  39 15:21:31   -27.989556c -4.14  -3.45    -2.0000           8
iter:  40 15:21:37   -27.989556c -4.58  -2.58    -2.0000           4
iter:  41 15:21:39   -27.989556c -4.61  -5.19c   -2.0000           1
iter:  42 15:21:51   -27.989325c -1.94  -3.69    -2.0000           8
iter:  43 15:22:02   -27.989556c -4.23  -4.03c   -2.0000           8
iter:  44 15:22:09   -27.989556c -4.47  -3.43    -2.0000           5
iter:  45 15:22:12   -27.989557c -4.52  -4.58c   -2.0000           2
iter:  46 15:22:22   -27.989442c -2.32  -2.64    -2.0000           6
iter:  47 15:22:32   -27.989556c -4.14  -3.23    -2.0000           7
iter:  48 15:22:42   -27.989557c -3.85  -3.55    -2.0000           7
iter:  49 15:22:44   -27.989560c -3.88  -4.83c   -2.0000           1
iter:  50 15:22:57   -27.987849c -0.96  -3.70    -2.0000           9
iter:  51 15:23:07   -27.989535c -2.96  -2.80    -2.0000           7
iter:  52 15:23:19   -27.989400c -2.26  -2.80    -2.0000           8
iter:  53 15:23:28   -27.989554c -3.42  -2.59    -2.0000           6
iter:  54 15:23:36   -27.989543c -3.18  -4.53c   -2.0000           6
iter:  55 15:23:46   -27.989556c -4.47  -3.84    -2.0000           6
iter:  56 15:23:48   -27.989557c -4.50  -4.96c   -2.0000           1
iter:  57 15:24:00   -27.989124c -1.74  -3.84    -2.0000           9
iter:  58 15:24:29   -27.989555c -3.88  -2.75    -2.0000          21
iter:  59 15:24:37   -27.989553c -3.72  -2.83    -2.0000           5
iter:  60 15:24:45   -27.989557c -5.13  -3.37    -2.0000           5
iter:  61 15:24:47   -27.989557c -5.14  -5.92c   -2.0000           1
iter:  62 15:24:50   -27.989525c -2.52  -4.22c   -2.0000           2
iter:  63 15:24:52   -27.989554c -3.36  -4.60c   -2.0000           1
iter:  64 15:24:55   -27.989557c -3.98  -5.04c   -2.0000           2
iter:  65 15:25:04   -27.989557c -3.92  -2.93    -2.0000           6
iter:  66 15:25:06   -27.989557c -4.26  -5.15c   -2.0000           1
iter:  67 15:25:14   -27.989514c -2.47  -3.23    -2.0000           6
iter:  68 15:25:27   -27.989557c -3.91  -2.96    -2.0000           7
iter:  69 15:25:28   -27.989558c -4.08  -5.03c   -2.0000           1
iter:  70 15:25:43   -27.989463c -2.26  -2.64    -2.0000           9
iter:  71 15:25:53   -27.989557c -3.88  -2.97    -2.0000           7
iter:  72 15:26:01   -27.989556c -3.93  -4.56c   -2.0000           6
iter:  73 15:26:03   -27.989559c -4.00  -4.80c   -2.0000           1
iter:  74 15:26:16   -27.989085c -1.55  -3.85    -2.0000           9
iter:  75 15:26:26   -27.989553c -3.50  -3.26    -2.0000           7
iter:  76 15:26:36   -27.989547c -3.21  -4.33c   -2.0000           7
iter:  77 15:26:46   -27.989558c -5.07  -3.68    -2.0000           7
iter:  78 15:26:48   -27.989558c -5.19  -5.97c   -2.0000           1
iter:  79 15:26:55   -27.989548c -3.09  -2.97    -2.0000           5
iter:  80 15:26:57   -27.989563c -3.47  -4.30c   -2.0000           1
iter:  81 15:27:10   -27.988294c -1.15  -3.54    -2.0000           8
iter:  82 15:27:20   -27.989529c -2.79  -3.00    -2.0000           7
iter:  83 15:27:34   -27.989455c -2.48  -2.80    -2.0000           8
iter:  84 15:27:44   -27.989557c -3.79  -2.90    -2.0000           7
iter:  85 15:27:54   -27.989556c -3.85  -2.85    -2.0000           7
iter:  86 15:27:56   -27.989560c -3.90  -4.64c   -2.0000           1
iter:  87 15:28:10   -27.988881c -1.48  -3.54    -2.0000          10
iter:  88 15:28:20   -27.989549c -3.26  -3.38    -2.0000           7
iter:  89 15:28:30   -27.989529c -2.87  -3.55    -2.0000           7
iter:  90 15:28:37   -27.989559c -4.11  -2.87    -2.0000           5
iter:  91 15:28:48   -27.989556c -3.81  -4.11c   -2.0000           7
iter:  92 15:28:50   -27.989559c -3.85  -4.75c   -2.0000           1
iter:  93 15:29:04   -27.988370c -1.16  -4.53c   -2.0000          10
iter:  94 15:29:15   -27.989548c -3.21  -3.73    -2.0000           8
iter:  95 15:29:25   -27.989514c -2.73  -4.08c   -2.0000           7
iter:  96 15:29:33   -27.989560c -3.81  -2.84    -2.0000           5
iter:  97 15:29:40   -27.989553c -3.59  -2.86    -2.0000           5
iter:  98 15:29:43   -27.989559c -3.65  -4.27c   -2.0000           2
iter:  99 15:29:55   -27.988764c -1.57  -3.60    -2.0000           8
iter: 100 15:30:06   -27.989543c -3.11  -4.04c   -2.0000           8
iter: 101 15:30:16   -27.989503c -2.68  -3.99    -2.0000           7
iter: 102 15:30:25   -27.989558c -4.81  -2.82    -2.0000           6
iter: 103 15:30:27   -27.989559c -4.88  -4.91c   -2.0000           1
iter: 104 15:30:37   -27.989281c -1.65  -3.39    -2.0000           7
iter: 105 15:30:50   -27.989557c -4.07  -3.54    -2.0000           9
iter: 106 15:30:57   -27.989558c -4.26  -3.05    -2.0000           5
iter: 107 15:31:00   -27.989560c -4.33  -4.41c   -2.0000           2
iter: 108 15:31:14   -27.989285c -1.97  -3.26    -2.0000          10
iter: 109 15:31:23   -27.989558c -3.27  -2.50    -2.0000           6
iter: 110 15:31:33   -27.989525c -2.83  -3.30    -2.0000           7
iter: 111 15:31:41   -27.989557c -4.05  -3.44    -2.0000           6
iter: 112 15:31:43   -27.989562c -4.07  -4.44c   -2.0000           1
iter: 113 15:31:53   -27.987711c -0.82  -3.05    -2.0000           7
iter: 114 15:32:05   -27.989544c -3.16  -3.49    -2.0000           8
iter: 115 15:32:13   -27.989473c -2.40  -2.75    -2.0000           6
iter: 116 15:32:21   -27.989560c -3.64  -2.74    -2.0000           5
iter: 117 15:32:31   -27.989550c -3.31  -3.75    -2.0000           7
iter: 118 15:32:32   -27.989563c -3.30  -4.29c   -2.0000           1
iter: 119 15:32:48   -27.978460  +0.16  -4.06c   -2.0000          11
iter: 120 15:32:58   -27.989413  -2.04  -2.82    -2.0000           7
iter: 121 15:33:11   -27.986998  -0.46  -3.18    -2.0000           9
iter: 122 15:33:22   -27.989479c -2.39  -3.21    -2.0000           8
iter: 123 15:33:35   -27.988897c -1.14  -2.82    -2.0000           9
iter: 124 15:33:48   -27.989548c -3.18  -3.61    -2.0000           9
iter: 125 15:33:57   -27.989546c -3.22  -4.10c   -2.0000           6
iter: 126 15:34:04   -27.989559c -4.43  -2.39    -2.0000           4
iter: 127 15:34:06   -27.989560c -4.49  -4.70c   -2.0000           1
iter: 128 15:34:17   -27.989151c -1.46  -3.49    -2.0000           8
iter: 129 15:34:30   -27.989556c -3.77  -3.56    -2.0000           9
iter: 130 15:34:37   -27.989555c -3.67  -2.77    -2.0000           5
iter: 131 15:34:39   -27.989563c -3.73  -4.38c   -2.0000           1
iter: 132 15:34:52   -27.986768c -0.71  -3.04    -2.0000           9
iter: 133 15:35:05   -27.989524c -2.75  -3.35    -2.0000           8
iter: 134 15:35:15   -27.989232c -1.61  -2.70    -2.0000           7
iter: 135 15:35:26   -27.989555c -3.63  -3.29    -2.0000           8
iter: 136 15:35:33   -27.989556c -3.70  -3.18    -2.0000           5
iter: 137 15:35:35   -27.989563c -3.71  -4.35c   -2.0000           1
iter: 138 15:35:51   -27.983703c -0.11  -3.75    -2.0000          11
iter: 139 15:36:01   -27.989506c -2.40  -2.58    -2.0000           7
iter: 140 15:36:18   -27.988570c -0.86  -4.76c   -2.0000          11
iter: 141 15:36:40   -27.989543c -3.07  -4.21c   -2.0000          16
iter: 142 15:36:50   -27.989512c -2.35  -3.68    -2.0000           7
iter: 143 15:37:00   -27.989560c -4.41  -3.61    -2.0000           7
iter: 144 15:37:02   -27.989560c -4.98  -5.19c   -2.0000           1
iter: 145 15:37:09   -27.989534c -2.75  -2.97    -2.0000           5
iter: 146 15:37:19   -27.989560c -4.80  -3.21    -2.0000           7
iter: 147 15:37:21   -27.989560c -4.97  -5.19c   -2.0000           1
iter: 148 15:37:31   -27.989439c -2.04  -3.36    -2.0000           7
iter: 149 15:37:42   -27.989560c -4.54  -3.47    -2.0000           8
iter: 150 15:37:47   -27.989561c -4.75  -4.33c   -2.0000           2
iter: 151 15:37:56   -27.989483c -2.37  -3.44    -2.0000           6
iter: 152 15:38:03   -27.989561c -3.57  -2.80    -2.0000           5
iter: 153 15:38:13   -27.989548c -3.22  -3.81    -2.0000           7
iter: 154 15:38:20   -27.989559c -4.25  -3.16    -2.0000           5
iter: 155 15:38:22   -27.989562c -4.33  -4.72c   -2.0000           1
iter: 156 15:38:38   -27.988848c -1.36  -4.26c   -2.0000          10
iter: 157 15:38:51   -27.989555c -3.57  -3.56    -2.0000           9
iter: 158 15:39:00   -27.989546c -3.07  -4.03c   -2.0000           6
iter: 159 15:39:07   -27.989560c -5.17  -3.12    -2.0000           5
iter: 160 15:39:09   -27.989560c -5.48  -5.56c   -2.0000           1
iter: 161 15:39:18   -27.989488c -2.16  -3.69    -2.0000           6
iter: 162 15:39:25   -27.989561c -4.12  -2.85    -2.0000           5
iter: 163 15:39:32   -27.989558c -3.81  -3.54    -2.0000           5
iter: 164 15:39:35   -27.989561c -3.94  -4.35c   -2.0000           2
iter: 165 15:39:47   -27.988981c -1.24  -3.44    -2.0000           8
iter: 166 15:39:58   -27.989555c -3.46  -3.37    -2.0000           8
iter: 167 15:40:10   -27.989544c -2.79  -3.74    -2.0000           7
iter: 168 15:40:21   -27.989560c -4.79  -3.96    -2.0000           6
iter: 169 15:40:23   -27.989560c -5.40  -5.61c   -2.0000           1
iter: 170 15:40:30   -27.989550c -3.19  -3.37    -2.0000           5
iter: 171 15:40:38   -27.989561c -4.66  -2.62    -2.0000           5
iter: 172 15:40:39   -27.989561c -4.73  -4.93c   -2.0000           1
iter: 173 15:40:55   -27.989232c -1.72  -4.01c   -2.0000          11
iter: 174 15:41:05   -27.989558c -3.99  -2.45    -2.0000           7
iter: 175 15:41:07   -27.989563c -3.73  -4.43c   -2.0000           1
iter: 176 15:41:18   -27.987582c -0.50  -2.98    -2.0000           8
iter: 177 15:41:40   -27.989548c -3.07  -3.13    -2.0000          14
iter: 178 15:41:49   -27.989397c -1.55  -2.93    -2.0000           6
iter: 179 15:41:59   -27.989560c -3.87  -3.61    -2.0000           7
iter: 180 15:42:01   -27.989561c -4.62  -4.83c   -2.0000           1
iter: 181 15:42:09   -27.989279c -1.76  -2.52    -2.0000           6
iter: 182 15:42:20   -27.989559c -3.99  -3.33    -2.0000           8
iter: 183 15:42:28   -27.989558c -3.93  -3.14    -2.0000           5
iter: 184 15:42:30   -27.989563c -3.97  -4.62c   -2.0000           1
iter: 185 15:42:45   -27.988254c -0.99  -4.30c   -2.0000          11
iter: 186 15:42:55   -27.989548c -3.15  -3.00    -2.0000           7
iter: 187 15:43:04   -27.989488c -2.27  -2.99    -2.0000           6
iter: 188 15:43:11   -27.989563c -3.67  -2.77    -2.0000           5
iter: 189 15:43:21   -27.989552c -3.35  -3.32    -2.0000           7
iter: 190 15:43:23   -27.989564c -3.36  -4.46c   -2.0000           1
iter: 191 15:43:38   -27.981751  +0.04  -4.02c   -2.0000          11
iter: 192 15:43:49   -27.989443  -2.00  -2.97    -2.0000           7
iter: 193 15:44:02   -27.987492  -0.50  -3.05    -2.0000           9
iter: 194 15:44:23   -27.989520c -2.79  -3.11    -2.0000          15
iter: 195 15:44:33   -27.989374c -1.89  -3.09    -2.0000           7
iter: 196 15:44:41   -27.989559c -3.56  -2.58    -2.0000           6
iter: 197 15:44:50   -27.989556c -3.62  -4.52c   -2.0000           6
iter: 198 15:44:52   -27.989563c -3.68  -4.54c   -2.0000           1
iter: 199 15:45:06   -27.982933  +0.04  -3.72    -2.0000          10
iter: 200 15:45:17   -27.989488  -2.02  -3.85    -2.0000           8
iter: 201 15:45:30   -27.988348  -0.66  -3.20    -2.0000           9
iter: 202 15:45:42   -27.989555c -3.57  -3.71    -2.0000           9
iter: 203 15:45:51   -27.989556c -3.55  -4.75c   -2.0000           6
iter: 204 15:45:58   -27.989561c -4.93  -3.50    -2.0000           5
iter: 205 15:46:00   -27.989561c -5.07  -5.49c   -2.0000           1
iter: 206 15:46:02   -27.989561c -4.01  -4.55c   -2.0000           1
iter: 207 15:46:06   -27.989559c -3.36  -4.90c   -2.0000           2
iter: 208 15:46:08   -27.989560c -3.70  -4.97c   -2.0000           1
iter: 209 15:46:11   -27.989559c -3.34  -4.62c   -2.0000           2
iter: 210 15:46:14   -27.989555c -2.91  -4.39c   -2.0000           2
iter: 211 15:46:21   -27.989542c -2.50  -2.67    -2.0000           5
iter: 212 15:46:24   -27.989502c -2.05  -3.83    -2.0000           2
iter: 213 15:46:34   -27.989425c -1.80  -3.90    -2.0000           7
iter: 214 15:46:47   -27.988844c -0.98  -4.00c   -2.0000           8
iter: 215 15:47:01   -27.984849c -0.11  -3.31    -2.0000          10
iter: 216 15:47:11   -27.987911c -0.52  -2.87    -2.0000           7
iter: 217 15:47:26   -27.988067c -0.66  -2.75    -2.0000          10
iter: 218 15:47:29   -27.988824c -0.99  -4.32c   -2.0000           2
iter: 219 15:47:45   -27.988316c -0.41  -3.83    -2.0000          10
iter: 220 15:48:00   -27.972425  +0.52  -3.08    -2.0000          11
iter: 221 15:48:14   -27.936967  +0.95  -4.07c   -2.0000          10
iter: 222 15:48:26   -27.966947  +0.50  -3.51    -2.0000           8
iter: 223 15:48:50   -27.921505  +1.14  -4.70c   -2.0000          16
iter: 224 15:51:11   -27.969331  +0.66  -3.70    -2.0000         101
iter: 225 15:53:46   -27.993872  -0.03  -1.77    -2.0000         101
iter: 226 15:53:55   -27.999951  -0.87  -2.99    -2.0000           6
iter: 227 15:56:14   -27.979007  +0.70  -1.89    -2.0000         101
iter: 228 15:58:32   -28.000783  +0.29  -2.62    -2.0000         101
iter: 229 15:58:55   -25.371209  +2.66  -4.91c   -2.0000          16
iter: 230 16:01:15   -27.926829  +1.16  -1.78    -2.0000         101
iter: 231 16:03:33   -27.974855  +0.56  -1.94    -2.0000         101
iter: 232 16:05:53   -28.012424  -0.41  -1.79    -2.0000         101
iter: 233 16:10:42   -27.996221  -0.55  -1.77    -2.0000         101
iter: 234 16:13:00   -28.014631  -1.19  -1.81    -2.0000         101
iter: 235 16:17:45   -28.008513  -2.33  -1.77    -2.0000         101
iter: 236 16:20:07   -28.011364  -1.15  -1.80    -2.0000         101
iter: 237 16:24:53   -28.025080  -0.93  -2.90    -2.0000         101
iter: 238 16:25:50   -27.915621  +0.66  -4.00    -2.0000          40
iter: 239 16:26:19   -27.951398  +0.18  -4.24c   -2.0000          21
iter: 240 16:26:55   -27.895999  +1.36  -3.93    -2.0000          26
iter: 241 16:27:39   -27.336098  +2.14  -3.64    -2.0000          32
iter: 242 16:28:20   -27.847221  +1.51  -2.41    -2.0000          30
iter: 243 16:29:26   -27.968621  +0.80  -4.38c   -2.0000          46
iter: 244 16:31:46   -28.004550  -0.36  -1.79    -2.0000         101
iter: 245 16:36:34   -28.007578  -1.63  -1.79    -2.0000         101
iter: 246 16:36:43   -27.745416  +1.76  -3.34    -2.0000           5
iter: 247 16:39:06   -27.998420  +0.56  -1.80    -2.0000         101
iter: 248 16:41:24   -28.001689  +0.52  -1.80    -2.0000         101
iter: 249 16:43:31   -27.992086  +1.53  -1.88    -2.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter: 250 16:43:57   -27.873423  +1.38  -3.24    -2.0000           9
iter: 251 16:44:07   -27.968420  -0.68  -4.32c   -2.0000           7
iter: 252 16:44:29   -12.366631  +3.42  -5.20c   -2.0000          16
iter: 253 16:44:37   -27.533022  +1.94  -4.08c   -2.0000           6
iter: 254 16:44:49   -27.524982  +1.94  -4.80c   -2.0000           8
iter: 255 16:47:12   -28.016037  -0.85  -1.78    -2.0000         101
iter: 256 16:49:34   -28.021218  -1.89  -1.78    -2.0000         101
iter: 257 16:51:54   -28.020802c -0.62  -1.78    -2.0000         101
iter: 258 16:52:13   -27.968131  -0.73  -3.72    -2.0000           5
iter: 259 16:52:23   -27.915981  +1.26  -4.43c   -2.0000           7
iter: 260 16:52:35   -27.811431  +1.59  -5.05c   -2.0000           8
iter: 261 16:52:49   -27.939291  +1.14  -4.47c   -2.0000          10
iter: 262 16:53:00   -27.974862  +0.74  -2.95    -2.0000           8
iter: 263 16:53:35   -27.993669  +0.20  -2.96    -2.0000          25
iter: 264 16:53:48   -27.993510  +0.27  -3.49    -2.0000           7
iter: 265 16:56:11   -27.998887c +0.08  -1.79    -2.0000         101
iter: 266 16:58:45   -27.989586  -0.50  -1.97    -2.0000         101
iter: 267 16:59:12   -27.980737  +0.28  -4.49c   -2.0000          20
iter: 268 16:59:30   -27.997609  -0.84  -4.74c   -2.0000          13
iter: 269 16:59:58   -27.983793  +0.31  -3.92    -2.0000          20
iter: 270 17:00:27   -28.003444  -1.41  -4.18c   -2.0000          21
iter: 271 17:01:31   -27.997240  -0.66  -3.59    -2.0000          46
iter: 272 17:01:50   -28.002004  -1.66  -4.80c   -2.0000          13
iter: 273 17:02:53   -27.993797  -0.03  -4.00    -2.0000          45
iter: 274 17:03:16   -28.003615  -1.51  -4.72c   -2.0000          16
iter: 275 17:05:35   -27.993561  -0.09  -2.05    -2.0000         101
iter: 276 17:06:08   -26.930972  +2.22  -4.10c   -2.0000          24
iter: 277 17:08:29   -28.546042  +0.56  -2.37    -2.0000         101
iter: 278 17:09:05   -30.405328  +1.62  -5.05c   -2.0000          24
iter: 279 17:09:30   -30.882123  +1.23  -4.21c   -2.0000          18
iter: 280 17:09:56   -30.714031  +1.85  -4.54c   -2.0000          19
iter: 281 17:10:22   -30.758005  +1.92  -6.05c   -2.0000          19
iter: 282 17:10:44   -31.149691  +0.38  -5.02c   -2.0000          16
iter: 283 17:11:07   -31.166256  -0.57  -5.80c   -2.0000          16
iter: 284 17:11:30   -31.152646  +0.74  -4.89c   -2.0000          17
iter: 285 17:11:54   -31.175041  +0.21  -4.63c   -2.0000          17
iter: 286 17:12:20   -31.163915  +0.49  -5.26c   -2.0000          19
iter: 287 17:12:44   -31.184645  -0.90  -5.80c   -2.0000          17
iter: 288 17:13:05   -31.185545  -1.83  -4.81c   -2.0000          14
iter: 289 17:13:24   -31.185774c -1.88  -4.99c   -2.0000          13
iter: 290 17:13:42   -31.185415c -1.04  -5.91c   -2.0000          12
iter: 291 17:13:59   -31.185750c -1.70  -5.55c   -2.0000          12
iter: 292 17:14:13   -31.185947c -3.23  -5.62c   -2.0000          10
iter: 293 17:14:25   -31.185953c -3.93  -5.67c   -2.0000           9
iter: 294 17:14:37   -31.185953c -3.28  -5.40c   -2.0000           8
iter: 295 17:14:48   -31.185926c -2.21  -5.14c   -2.0000           8
iter: 296 17:14:54   -31.185959c -3.93  -5.07c   -2.0000           4
iter: 297 17:15:02   -31.185959c -5.48  -5.57c   -2.0000           6
iter: 298 17:15:04   -31.185959c -4.42  -5.05c   -2.0000           1
iter: 299 17:15:10   -31.185959c -4.51  -5.28c   -2.0000           4
iter: 300 17:15:20   -31.185960c -4.69  -5.69c   -2.0000           6
iter: 301 17:15:28   -31.185960c -6.27c -5.93c   -2.0000           5

Occupied states converged after 822 e/g evaluations
Unoccupied states are not converged.

Converged after 301 iterations.

Dipole moment: (-0.000001, 0.000006, -0.000016) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.322407)
   1 C  ( 0.000000,  0.000000, -0.322408)
   2 H  ( 0.000000,  0.000000,  0.010090)
   3 H  ( 0.000000,  0.000000,  0.010091)
   4 H  ( 0.000000,  0.000000,  0.010091)
   5 H  ( 0.000000,  0.000000,  0.010090)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +41.181662
Potential:      -38.921086
External:        +0.000000
XC:             -33.540840
Entropy (-ST):   +0.000000
Local:           +0.094304
SIC:             +0.000000
--------------------------
Free energy:    -31.185960
Extrapolated:   -31.185960

Spin contamination: 0.081713 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -19.16164    1.00000    -20.33838    1.00000
    1    -14.17813    1.00000    -15.02910    1.00000
    2    -11.80858    1.00000    -12.10900    1.00000
    3    -10.40764    1.00000    -10.75373    1.00000
    4     -8.78604    1.00000     -8.93867    1.00000
    5     -5.17020    0.00000     -8.55056    1.00000
    6     -0.10180    0.00000     -2.46887    1.00000
    7      0.48240    0.00000     -0.20667    0.00000
    8      0.48629    0.00000      0.17415    0.00000
    9      0.52361    0.00000      0.50788    0.00000
   10      0.66639    0.00000      0.57633    0.00000
   11      0.73999    0.00000      0.60503    0.00000
   12      0.85924    0.00000      0.69264    0.00000
   13      1.69795    0.00000      0.70846    0.00000
   14     33.23309    0.00000      1.65547    0.00000
   15     38.10019    0.00000      2.51534    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.025     0.025   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.473     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:                                0.224     0.224   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.119     0.003   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.030     0.030   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 1.108     1.108   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                7174.835     2.098   0.0% |
 Apply hamiltonian:                          0.177     0.177   0.0% |
 Density:                                    0.027     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.022     0.022   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:                7169.803    21.868   0.3% |
  Get Search Direction:                     91.720    91.720   1.3% ||
  Inner loop:                             7050.089   104.744   1.5% ||
   Energy and gradients:                   959.943    21.029   0.3% |
    Unitary gradients:                      40.467    40.467   0.6% |
    e/g grid calculations:                 898.446    17.540   0.2% |
     Apply hamiltonian:                    880.906   880.906  12.3% |----|
   Unitary matrix:                           2.304     2.304   0.0% |
   Update Kohn-Sham energy:               5983.099     0.240   0.0% |
    Density:                               128.716     0.116   0.0% |
     Atomic density matrices:               13.041    13.041   0.2% |
     Mix:                                   95.360    95.360   1.3% ||
     Multipole moments:                      1.061     1.061   0.0% |
     Pseudo density:                        19.139    19.051   0.3% |
      Symmetrize density:                    0.088     0.088   0.0% |
    Hamiltonian:                          5854.143     5.845   0.1% |
     Atomic:                                 1.049     1.033   0.0% |
      XC Correction:                         0.016     0.016   0.0% |
     Calculate atomic Hamiltonians:          1.588     1.588   0.0% |
     Communicate:                          454.907   454.907   6.3% |--|
     Hartree integrate/restrict:            86.614    86.614   1.2% |
     New Kinetic Energy:                    61.657    61.657   0.9% |
     Poisson:                              472.611    17.097   0.2% |
      Communicate from 1D:                  98.431    98.431   1.4% ||
      Communicate from 2D:                  85.781    85.781   1.2% |
      Communicate to 1D:                    80.909    80.909   1.1% |
      Communicate to 2D:                   102.067   102.067   1.4% ||
      FFT 1D:                               38.302    38.302   0.5% |
      FFT 2D:                               50.024    50.024   0.7% |
     XC 3D grid:                          4760.551  4760.551  66.3% |--------------------------|
     vbar:                                   9.321     9.321   0.1% |
  Orthonormalize:                            6.127     0.129   0.0% |
   calc_s_matrix:                            1.050     1.050   0.0% |
   inverse-cholesky:                         0.996     0.996   0.0% |
   projections:                              0.083     0.083   0.0% |
   rotate_psi_s:                             3.868     3.868   0.1% |
 Hamiltonian:                                1.157     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:                               0.090     0.090   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.090     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.015     0.015   0.0% |
   Communicate to 2D:                        0.019     0.019   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.945     0.945   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.023     0.000   0.0% |
  Orthonormalize:                            0.023     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 Subspace diag:                              1.549     0.002   0.0% |
  calc_h_matrix:                             1.422     0.044   0.0% |
   Apply hamiltonian:                        1.377     1.377   0.0% |
  diagonalize:                               0.017     0.017   0.0% |
  rotate_psi:                                0.109     0.109   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.034     6.034   0.1% |
-------------------------------------------------------------------
Total:                                              7182.368 100.0%

Memory usage: 719.30 MiB
Date: Mon Oct  2 17:15:31 2023
