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

User:   aes38@compute-61
Date:   Sun Oct 22 01:42:44 2023
Arch:   x86_64
Pid:    986414
CWD:    /users/home/aes38/Rydberg/new/ethylene/news/seventhext
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/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: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  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: 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*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: 183.22 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: all

... initialized

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

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: 332.50 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

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 01:42:57   -23.000345  +0.20  -4.74c   +0.0000           6
iter:   2 01:43:01   -23.216002  -0.17  -4.09c   +0.0000           6
iter:   3 01:43:05   -23.258583  +0.49  -4.61c   +0.0000           6
iter:   4 01:43:10   -22.966080  +1.85  -5.24c   +0.0000           7
iter:   5 01:43:14   -22.990543  +2.03  -4.30c   +0.0000           6
iter:   6 01:43:17   -23.480882  +0.69  -4.63c   +0.0000           5
iter:   7 01:43:20   -23.503791  +0.62  -3.66    +0.0000           5
iter:   8 01:43:25   -23.482921  +1.11  -4.66c   +0.0000           6
iter:   9 01:43:29   -23.135498  +1.97  -4.33c   +0.0000           6
iter:  10 01:43:32   -23.552501  +0.21  -4.47c   +0.0000           4
iter:  11 01:43:34   -23.562116  -0.02  -4.54c   +0.0000           4
iter:  12 01:43:38   -23.553093  +0.62  -3.68    +0.0000           5
iter:  13 01:43:41   -23.471757  +1.37  -4.28c   +0.0000           6
iter:  14 01:43:45   -23.573870  -0.14  -5.13c   +0.0000           5
iter:  15 01:43:47   -23.578415  -0.77  -5.06c   +0.0000           4
iter:  16 01:43:50   -23.577769c -0.20  -4.53c   +0.0000           4
iter:  17 01:43:54   -23.560803  +0.68  -4.59c   +0.0000           6
iter:  18 01:43:56   -23.580637  -0.62  -3.69    +0.0000           3
iter:  19 01:43:58   -23.581897  -1.40  -3.51    +0.0000           3
iter:  20 01:44:00   -23.581427c -0.71  -3.27    +0.0000           3
iter:  21 01:44:03   -23.580671c -0.39  -4.23c   +0.0000           5
iter:  22 01:44:07   -23.573375  +0.34  -4.29c   +0.0000           5
iter:  23 01:44:09   -23.582701  -1.46  -3.67    +0.0000           3
iter:  24 01:44:10   -23.582940  -1.64  -3.66    +0.0000           1
iter:  25 01:44:13   -23.582863c -1.04  -4.46c   +0.0000           4
iter:  26 01:44:15   -23.582357c -0.70  -4.57c   +0.0000           4
iter:  27 01:44:18   -23.583215c -1.51  -4.61c   +0.0000           4
iter:  28 01:44:19   -23.583359c -2.13  -3.84    +0.0000           1
iter:  29 01:44:21   -23.583410c -2.40  -3.85    +0.0000           3
iter:  30 01:44:23   -23.583335c -1.58  -3.70    +0.0000           3
iter:  31 01:44:26   -23.583363c -1.67  -3.68    +0.0000           3
iter:  32 01:44:27   -23.583455c -2.62  -4.17c   +0.0000           1
iter:  33 01:44:28   -23.583465c -2.89  -4.21c   +0.0000           1
iter:  34 01:44:30   -23.583467c -2.74  -3.91    +0.0000           3
iter:  35 01:44:33   -23.583334c -1.46  -3.62    +0.0000           3
iter:  36 01:44:34   -23.583473c -2.71  -4.44c   +0.0000           1
iter:  37 01:44:36   -23.583482c -3.49  -4.28c   +0.0000           3
iter:  38 01:44:38   -23.583479c -2.82  -4.06c   +0.0000           3
iter:  39 01:44:40   -23.583477c -2.59  -4.03c   +0.0000           3
iter:  40 01:44:43   -23.583383c -1.59  -5.11c   +0.0000           4
iter:  41 01:44:45   -23.583489c -3.49  -4.35c   +0.0000           3
iter:  42 01:44:46   -23.583491c -4.09  -4.90c   +0.0000           1
iter:  43 01:44:48   -23.583489c -2.91  -4.32c   +0.0000           3
iter:  44 01:44:50   -23.583483c -2.55  -4.29c   +0.0000           3
iter:  45 01:44:52   -23.583493c -3.41  -4.32c   +0.0000           3
iter:  46 01:44:53   -23.583495c -4.26  -4.80c   +0.0000           1
iter:  47 01:44:54   -23.583496c -4.63  -4.59c   +0.0000           1
iter:  48 01:44:55   -23.583495c -3.67  -4.81c   +0.0000           1
iter:  49 01:44:56   -23.583496c -4.19  -4.99c   +0.0000           1
iter:  50 01:44:57   -23.583496c -4.61  -5.39c   +0.0000           1
iter:  51 01:44:58   -23.583496c -4.47  -5.31c   +0.0000           1
iter:  52 01:45:00   -23.583496c -4.20  -4.91c   +0.0000           1
iter:  53 01:45:01   -23.583495c -3.46  -4.87c   +0.0000           1
iter:  54 01:45:02   -23.583496c -5.32  -5.18c   +0.0000           1
iter:  55 01:45:03   -23.583496c -6.33c -5.86c   +0.0000           1

Occupied states converged after 184 e/g evaluations
Unoccupied states are not converged.

Converged after 55 iterations.

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

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.170617)
   1 C  ( 0.000000,  0.000000, -0.170617)
   2 H  ( 0.000000,  0.000000,  0.007549)
   3 H  ( 0.000000,  0.000000,  0.007549)
   4 H  ( 0.000000,  0.000000,  0.007549)
   5 H  ( 0.000000,  0.000000,  0.007549)

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

Kinetic:        +32.016701
Potential:      -32.496090
External:        +0.000000
XC:             -23.192694
Entropy (-ST):   +0.000000
Local:           +0.088587
SIC:             +0.000000
--------------------------
Free energy:    -23.583496
Extrapolated:   -23.583496

Spin contamination: 1.008816 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.63023    1.00000    -24.47270    1.00000
    1    -18.33845    1.00000    -18.72947    1.00000
    2    -15.86408    1.00000    -16.01067    1.00000
    3    -14.74788    1.00000    -14.96466    1.00000
    4    -12.60034    1.00000    -12.65956    1.00000
    5    -10.68543    0.00000    -12.65219    1.00000
    6     -4.60773    0.00000     -6.18475    0.00000
    7     -2.26469    0.00000     -1.88697    0.00000
    8     -1.59723    0.00000     -1.20629    0.00000
    9     -1.53140    0.00000     -0.84668    0.00000
   10     -1.12435    1.00000     -0.24404    0.00000
   11     -0.26534    0.00000      0.41801    0.00000
   12     -0.04992    0.00000      0.68452    0.00000
   13      0.87571    0.00000      0.86509    0.00000
   14      0.89015    0.00000      1.51188    0.00000
   15      0.89812    0.00000      1.52303    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.023     0.023   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.476     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:                                0.035     0.035   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.102     0.005   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.016     0.016   0.0% |
  Communicate to 1D:                         0.019     0.019   0.0% |
  Communicate to 2D:                         0.022     0.022   0.0% |
  FFT 1D:                                    0.007     0.007   0.0% |
  FFT 2D:                                    0.010     0.010   0.0% |
 XC 3D grid:                                 0.318     0.318   0.2% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 132.097     0.247   0.2% |
 Apply hamiltonian:                          0.036     0.036   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.019     0.019   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:                 131.308     3.998   2.8% ||
  Get Search Direction:                     17.175    17.175  12.1% |----|
  Inner loop:                              109.029     5.549   3.9% |-|
   Energy and gradients:                     9.882     0.781   0.6% |
    Unitary gradients:                       1.607     1.607   1.1% |
    e/g grid calculations:                   7.494     0.668   0.5% |
     Apply hamiltonian:                      6.826     6.826   4.8% |-|
   Unitary matrix:                           0.089     0.089   0.1% |
   Update Kohn-Sham energy:                 93.508     0.008   0.0% |
    Density:                                 4.846     0.004   0.0% |
     Atomic density matrices:                0.553     0.553   0.4% |
     Mix:                                    3.614     3.614   2.6% ||
     Multipole moments:                      0.046     0.046   0.0% |
     Pseudo density:                         0.630     0.626   0.4% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                            88.653     0.239   0.2% |
     Atomic:                                 0.037     0.037   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.059     0.059   0.0% |
     Communicate:                            6.661     6.661   4.7% |-|
     Hartree integrate/restrict:             3.217     3.217   2.3% ||
     New Kinetic Energy:                     2.521     2.521   1.8% ||
     Poisson:                               18.413     0.675   0.5% |
      Communicate from 1D:                   3.845     3.845   2.7% ||
      Communicate from 2D:                   3.480     3.480   2.5% ||
      Communicate to 1D:                     3.091     3.091   2.2% ||
      Communicate to 2D:                     4.063     4.063   2.9% ||
      FFT 1D:                                1.417     1.417   1.0% |
      FFT 2D:                                1.842     1.842   1.3% ||
     XC 3D grid:                            57.120    57.120  40.4% |---------------|
     vbar:                                   0.386     0.386   0.3% |
  Orthonormalize:                            1.107     0.021   0.0% |
   calc_s_matrix:                            0.173     0.173   0.1% |
   inverse-cholesky:                         0.164     0.164   0.1% |
   projections:                              0.013     0.013   0.0% |
   rotate_psi_s:                             0.735     0.735   0.5% |
 Hamiltonian:                                0.461     0.001   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.015     0.015   0.0% |
  Poisson:                                   0.092     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.008     0.008   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.297     0.297   0.2% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.021     0.000   0.0% |
  Orthonormalize:                            0.021     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.773     8.773   6.2% |-|
-------------------------------------------------------------------
Total:                                               141.371 100.0%

Memory usage: 668.75 MiB
Date: Sun Oct 22 01:45:05 2023
