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

User:   aes38@compute-83
Date:   Fri Sep 22 14:28:53 2023
Arch:   x86_64
Pid:    2146181
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real/fourthext/Test
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_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: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 144*144*136 grid
  Fine grid: 288*288*272 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 288*288*272 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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 340.91 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: 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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 340.91 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   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    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 14:29:21   -11.783591  -0.27  -3.62    -2.0000           6
iter:   2 14:29:33   -11.535557  +2.07  -3.69    -2.0000           8
iter:   3 14:29:52   -10.539771  +2.28  -4.45c   -2.0000          13
iter:   4 14:30:05   -11.373153  +1.86  -2.96    -2.0000           8
iter:   5 14:30:19   -11.447806  +1.51  -1.81    -2.0000          10
iter:   6 14:30:50   -11.913746  +0.27  -4.25c   -2.0000           7
iter:   7 14:31:02   -11.932485  +0.57  -4.09c   -2.0000           8
iter:   8 14:31:13   -11.960187  -0.33  -4.47c   -2.0000           7
iter:   9 14:31:24   -11.958429  +0.29  -3.65    -2.0000           7
iter:  10 14:31:34   -11.891122  +1.32  -3.90    -2.0000           7
iter:  11 14:31:46   -11.975972  +0.47  -3.66    -2.0000           8
iter:  12 14:31:57   -11.989448  +0.06  -3.78    -2.0000           7
iter:  13 14:32:09   -11.990244  +0.33  -4.48c   -2.0000           8
iter:  14 14:32:19   -11.981657  +0.77  -3.98    -2.0000           7
iter:  15 14:32:30   -11.998655  -0.47  -3.29    -2.0000           7
iter:  16 14:32:38   -12.000449  -1.34  -3.22    -2.0000           5
iter:  17 14:32:49   -12.000831c -0.58  -3.80    -2.0000           7
iter:  18 14:32:59   -12.001123c -0.25  -3.77    -2.0000           7
iter:  19 14:33:10   -11.995901  +0.01  -3.74    -2.0000           7
iter:  20 14:33:21   -11.979994  +0.36  -4.38c   -2.0000           7
iter:  21 14:33:31   -11.990054  +0.30  -3.01    -2.0000           7
iter:  22 14:33:42   -11.937364  +1.09  -3.39    -2.0000           7
iter:  23 14:33:53   -11.898678  +1.48  -4.16c   -2.0000           7
iter:  24 14:34:03   -12.006919  -0.14  -3.54    -2.0000           7
iter:  25 14:34:13   -12.010255  -1.28  -3.99    -2.0000           6
iter:  26 14:34:23   -12.010517c -1.07  -3.42    -2.0000           7
iter:  27 14:34:32   -12.009636c -0.44  -4.40c   -2.0000           6
iter:  28 14:34:43   -12.008145c +0.13  -3.95    -2.0000           7
iter:  29 14:34:54   -12.009481c -0.09  -3.47    -2.0000           7
iter:  30 14:35:04   -12.013119  -1.49  -3.91    -2.0000           7
iter:  31 14:35:14   -12.013326c -0.79  -4.69c   -2.0000           6
iter:  32 14:35:24   -12.012274c -0.32  -3.35    -2.0000           7
iter:  33 14:35:35   -12.014266c -1.33  -3.89    -2.0000           7
iter:  34 14:35:45   -12.014515c -1.87  -4.15c   -2.0000           7
iter:  35 14:35:55   -12.014533c -1.56  -3.55    -2.0000           6
iter:  36 14:36:04   -12.014240c -1.01  -5.09c   -2.0000           6
iter:  37 14:36:13   -12.014315c -1.04  -3.96    -2.0000           6
iter:  38 14:36:20   -12.014840c -2.49  -3.10    -2.0000           4
iter:  39 14:36:26   -12.014858c -2.59  -3.52    -2.0000           4
iter:  40 14:36:33   -12.014825c -1.74  -3.74    -2.0000           4
iter:  41 14:36:43   -12.014281c -0.81  -4.19c   -2.0000           7
iter:  42 14:36:52   -12.014907c -2.28  -3.96    -2.0000           6
iter:  43 14:36:59   -12.014934c -3.43  -3.75    -2.0000           4
iter:  44 14:37:04   -12.014929c -2.51  -2.43    -2.0000           3
iter:  45 14:37:09   -12.014929c -2.45  -2.32    -2.0000           3
iter:  46 14:37:20   -12.014770c -1.38  -3.80    -2.0000           7
iter:  47 14:37:26   -12.014950c -3.54  -3.32    -2.0000           4
iter:  48 14:37:31   -12.014952c -4.39  -3.49    -2.0000           3
iter:  49 14:37:36   -12.014953c -3.53  -2.72    -2.0000           3
iter:  50 14:37:41   -12.014945c -2.67  -2.69    -2.0000           3
iter:  51 14:37:47   -12.014953c -3.51  -3.21    -2.0000           3
iter:  52 14:37:53   -12.014955c -4.69  -3.88    -2.0000           4
iter:  53 14:38:00   -12.014954c -4.01  -4.23c   -2.0000           4
iter:  54 14:38:06   -12.014954c -3.58  -4.06c   -2.0000           4
iter:  55 14:38:13   -12.014952c -3.25  -4.26c   -2.0000           4
iter:  56 14:38:19   -12.014955c -4.63  -4.18c   -2.0000           4
iter:  57 14:38:24   -12.014955c -5.46  -3.88    -2.0000           3
iter:  58 14:38:31   -12.014955c -5.75  -4.44c   -2.0000           4
iter:  59 14:38:33   -12.014955c -4.32  -5.03c   -2.0000           1
iter:  60 14:38:35   -12.014955c -5.27  -5.11c   -2.0000           1
iter:  61 14:38:38   -12.014955c -5.66  -5.61c   -2.0000           1
iter:  62 14:38:40   -12.014955c -6.36c -5.29c   -2.0000           1

Occupied states converged after 322 e/g evaluations
Unoccupied states are not converged.

Converged after 62 iterations.

Dipole moment: (0.394850, -0.228637, 0.323996) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.489233)
   1 H  ( 0.000000,  0.000000, -0.008056)
   2 H  ( 0.000000,  0.000000, -0.000602)
   3 H  ( 0.000000,  0.000000, -0.008051)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +18.036973
Potential:      -17.454361
External:        +0.000000
XC:             -12.847265
Entropy (-ST):   +0.000000
Local:           +0.249698
SIC:             +0.000000
--------------------------
Free energy:    -12.014955
Extrapolated:   -12.014955

Spin contamination: 0.017089 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.86926    1.00000    -27.10775    1.00000
    1    -16.09087    1.00000    -16.60217    1.00000
    2    -15.73528    1.00000    -16.45231    1.00000
    3     -9.90568    0.00000    -13.69573    1.00000
    4     -1.65141    0.00000     -2.74346    0.00000
    5      0.11695    0.00000     -1.60564    1.00000
    6      0.30552    0.00000     -0.58269    0.00000
    7      0.48209    0.00000      0.21115    0.00000
    8      0.51226    0.00000      0.34508    0.00000
    9      0.70400    0.00000      1.04055    0.00000
   10      0.77556    0.00000      2.42795    0.00000
   11      0.83597    0.00000      4.22677    0.00000
   12      0.90093    0.00000     10.39282    0.00000
   13      1.00252    0.00000     15.22134    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.079     0.079   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.409     0.005   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:                                0.041     0.041   0.0% |
 Hartree integrate/restrict:                 0.049     0.049   0.0% |
 Poisson:                                    0.248     0.015   0.0% |
  Communicate from 1D:                       0.030     0.030   0.0% |
  Communicate from 2D:                       0.054     0.054   0.0% |
  Communicate to 1D:                         0.037     0.037   0.0% |
  Communicate to 2D:                         0.038     0.038   0.0% |
  FFT 1D:                                    0.022     0.022   0.0% |
  FFT 2D:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 1.055     1.055   0.2% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 583.779     0.440   0.1% |
 Apply hamiltonian:                          0.095     0.095   0.0% |
 Density:                                    0.060     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.050     0.050   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.009     0.009   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 581.874     9.380   1.6% ||
  Get Search Direction:                     43.324    43.324   7.3% |--|
  Inner loop:                              526.615    21.163   3.6% ||
   Energy and gradients:                    45.611     3.527   0.6% |
    Unitary gradients:                       5.567     5.567   0.9% |
    e/g grid calculations:                  36.517     2.914   0.5% |
     Apply hamiltonian:                     33.603    33.603   5.7% |-|
   Unitary matrix:                           0.127     0.127   0.0% |
   Update Kohn-Sham energy:                459.714     0.012   0.0% |
    Density:                                23.414     0.007   0.0% |
     Atomic density matrices:                1.037     1.037   0.2% |
     Mix:                                   18.818    18.818   3.2% ||
     Multipole moments:                      0.028     0.028   0.0% |
     Pseudo density:                         3.525     3.519   0.6% |
      Symmetrize density:                    0.006     0.006   0.0% |
    Hamiltonian:                           436.288     0.884   0.1% |
     Atomic:                                 0.081     0.080   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.081     0.081   0.0% |
     Communicate:                           11.821    11.821   2.0% ||
     Hartree integrate/restrict:            16.447    16.447   2.8% ||
     New Kinetic Energy:                     9.583     9.583   1.6% ||
     Poisson:                               71.921     4.150   0.7% |
      Communicate from 1D:                  11.626    11.626   2.0% ||
      Communicate from 2D:                  10.816    10.816   1.8% ||
      Communicate to 1D:                    10.521    10.521   1.8% ||
      Communicate to 2D:                    11.256    11.256   1.9% ||
      FFT 1D:                                7.476     7.476   1.3% ||
      FFT 2D:                               16.076    16.076   2.7% ||
     XC 3D grid:                           323.145   323.145  54.8% |---------------------|
     vbar:                                   2.325     2.325   0.4% |
  Orthonormalize:                            2.555     0.016   0.0% |
   calc_s_matrix:                            0.538     0.538   0.1% |
   inverse-cholesky:                         0.188     0.188   0.0% |
   projections:                              0.008     0.008   0.0% |
   rotate_psi_s:                             1.807     1.807   0.3% |
 Hamiltonian:                                1.129     0.002   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.031     0.031   0.0% |
  Hartree integrate/restrict:                0.044     0.044   0.0% |
  New Kinetic Energy:                        0.025     0.025   0.0% |
  Poisson:                                   0.188     0.011   0.0% |
   Communicate from 1D:                      0.031     0.031   0.0% |
   Communicate from 2D:                      0.029     0.029   0.0% |
   Communicate to 1D:                        0.027     0.027   0.0% |
   Communicate to 2D:                        0.030     0.030   0.0% |
   FFT 1D:                                   0.019     0.019   0.0% |
   FFT 2D:                                   0.040     0.040   0.0% |
  XC 3D grid:                                0.832     0.832   0.1% |
  vbar:                                      0.006     0.006   0.0% |
 Orthonormalize:                             0.044     0.000   0.0% |
  Orthonormalize:                            0.044     0.000   0.0% |
   calc_s_matrix:                            0.010     0.010   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.029     0.029   0.0% |
 Subspace diag:                              0.138     0.000   0.0% |
  calc_h_matrix:                             0.105     0.015   0.0% |
   Apply hamiltonian:                        0.091     0.091   0.0% |
  diagonalize:                               0.003     0.003   0.0% |
  rotate_psi:                                0.029     0.029   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.868     4.868   0.8% |
-------------------------------------------------------------------
Total:                                               590.137 100.0%

Memory usage: 1.23 GiB
Date: Fri Sep 22 14:38:43 2023
