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

User:   aes38@compute-32
Date:   Sun Aug 20 14:02:21 2023
Arch:   x86_64
Pid:    1434709
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/startfd/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  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 

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: 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: 337.23 MiB
  Calculator: 163.61 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: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: True,
                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: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 415.78 MiB
  Calculator: 163.61 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: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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
                         energy  eigst   dens
iter:   1 14:23:46    -9.812136  +0.70  -1.79    +0.0000
iter:   2 14:29:19   -10.243764  +0.41  -3.44    +0.0000
iter:   3 14:31:40   -10.386828  -0.45  -4.40c   -0.0000
iter:   4 14:33:45   -10.432711  -0.78  -4.33c   -0.0000
iter:   5 14:36:27   -10.485370  -0.20  -4.23c   +0.0000
iter:   6 14:40:10   -10.553557  +0.38  -4.24c   +0.0000
iter:   7 14:42:59   -10.371875  +1.81  -5.04c   -0.0000
iter:   8 14:47:00   -10.356850  +1.95  -3.15    -0.0000
iter:   9 14:51:05   -10.730367  +1.13  -4.88c   -0.0000
iter:  10 14:54:49   -10.636710  +1.61  -4.26c   -0.0000
iter:  11 15:06:51   -10.871608  +0.10  -1.83    -0.0000
iter:  12 15:09:25   -19.068379  +0.55  -5.50c   +0.0000
iter:  13 15:10:32   -19.525932  +1.08  -5.70c   -0.0000
iter:  14 15:11:26   -19.455742  +1.69  -5.08c   -0.0000
iter:  15 15:12:26   -19.586538  +0.58  -5.13c   -0.0000
iter:  16 15:13:21   -19.602338  -0.46  -5.46c   -0.0000
iter:  17 15:14:09   -19.597746  +0.47  -5.22c   -0.0000
iter:  18 15:14:55   -19.600003  +0.37  -5.32c   -0.0000
iter:  19 15:15:34   -19.606655  -1.78  -5.32c   -0.0000
iter:  20 15:16:07   -19.606746  -2.30  -4.86c   -0.0000
iter:  21 15:16:47   -19.606741c -1.49  -5.32c   -0.0000
iter:  22 15:17:28   -19.606475c -0.88  -5.33c   -0.0000
iter:  23 15:18:08   -19.606832c -2.69  -5.56c   -0.0000
iter:  24 15:18:33   -19.606839c -3.83  -4.93c   -0.0000
iter:  25 15:19:06   -19.606840c -3.45  -5.47c   -0.0000
iter:  26 15:19:32   -19.606839c -3.01  -4.81c   -0.0000
iter:  27 15:19:59   -19.606842c -4.38  -5.33c   -0.0000
iter:  28 15:20:27   -19.606842c -5.03  -5.54c   -0.0000
iter:  29 15:20:52   -19.606842c -4.84  -5.26c   -0.0000
iter:  30 15:21:18   -19.606842c -4.39  -5.85c   -0.0000
iter:  31 15:21:44   -19.606842c -5.66  -6.18c   -0.0000
iter:  32 15:22:11   -19.606842c -6.59  -6.22c   -0.0000
iter:  33 15:22:37   -19.606842c -6.08  -6.29c   -0.0000
iter:  34 15:23:04   -19.606842c -5.58  -6.24c   -0.0000
iter:  35 15:23:30   -19.606842c -5.76  -6.35c   -0.0000
iter:  36 15:23:57   -19.606842c -7.38  -6.62c   -0.0000
iter:  37 15:24:24   -19.606842c -7.63c -6.82c   -0.0000

Occupied states converged after 80 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:24:35   -1.280118     1.1e+00
iter:   2  15:24:47   -1.274369     2.7e+01
iter:   3  15:25:02   -1.266911     3.2e+01
iter:   4  15:25:16   -1.270914     4.2e+01
iter:   5  15:25:30   -1.275614     1.8e+01
iter:   6  15:25:43   -1.286789     1.1e+00
iter:   7  15:25:57   -1.290257     2.6e-01
iter:   8  15:26:11   -1.293683     2.6e+00
iter:   9  15:26:25   -1.243711     1.6e+02
iter:  10  15:26:38   -1.296963     1.1e+00
iter:  11  15:26:52   -1.297630     1.6e-01
iter:  12  15:27:07   -1.298468     4.4e-01
iter:  13  15:27:21   -1.299405     1.6e+00
iter:  14  15:27:34   -1.291057     2.7e+01
iter:  15  15:27:48   -1.299928     1.2e+00
iter:  16  15:28:01   -1.300407     3.9e-02
iter:  17  15:28:16   -1.300412     2.9e-01
iter:  18  15:28:29   -1.300306     4.3e-01
iter:  19  15:28:43   -1.299824     5.9e-01
iter:  20  15:28:56   -1.299084     2.8e+00
iter:  21  15:29:10   -1.300193     4.4e-02
iter:  22  15:29:24   -1.300226     4.4e-02
iter:  23  15:29:38   -1.300221     1.4e-01
iter:  24  15:29:52   -1.300215     2.6e-01
iter:  25  15:30:06   -1.300288     2.4e-02
iter:  26  15:30:20   -1.300305     9.7e-03
iter:  27  15:30:33   -1.300296     3.6e-02
iter:  28  15:30:47   -1.300174     3.7e-01
iter:  29  15:31:00   -1.300293     1.7e-02
iter:  30  15:31:14   -1.300297     3.7e-03
iter:  31  15:31:28   -1.300291     1.6e-02
iter:  32  15:31:41   -1.300273     7.9e-02
iter:  33  15:31:55   -1.300279     4.3e-02
iter:  34  15:32:09   -1.300298     1.5e-03
iter:  35  15:32:23   -1.300299     4.5e-03
iter:  36  15:32:37   -1.300299     5.8e-03
iter:  37  15:32:50   -1.300274     5.9e-02
iter:  38  15:33:04   -1.300297     6.4e-04
iter:  39  15:33:18   -1.300299     1.7e-04

Unoccupied orbitals converged after 39 iterations

Converged after 37 iterations.

Dipole moment: (-0.000000, -0.000016, -0.307194) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000,  0.000001)
   1 H  ( 0.000000,  0.000000, -0.000000)
   2 H  ( 0.000000,  0.000000, -0.000000)
   3 H  ( 0.000000,  0.000000, -0.000000)

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

Kinetic:        +20.442009
Potential:      -23.052558
External:        +0.000000
XC:             -17.246041
Entropy (-ST):   +0.000000
Local:           +0.249749
SIC:             +0.000000
--------------------------
Free energy:    -19.606842
Extrapolated:   -19.606842

Spin contamination: 0.000004 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -21.21717    1.00000    -21.21717    1.00000
    1    -11.31447    1.00000    -11.31447    1.00000
    2    -11.31429    1.00000    -11.31429    1.00000
    3     -6.18181    1.00000     -6.18181    1.00000
    4     -0.74431    0.00000     -0.74431    0.00000
    5      0.28887    0.00000      0.28872    0.00000
    6      0.29071    0.00000      0.29051    0.00000
    7      0.38920    0.00000      0.38894    0.00000
    8      0.47946    0.00000      0.47886    0.00000
    9      0.68271    0.00000      0.68247    0.00000
   10      0.71973    0.00000      0.71914    0.00000
   11      0.72338    0.00000      0.72289    0.00000
   12      0.82498    0.00000      0.82467    0.00000
   13      0.87254    0.00000      0.87206    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.084     0.084   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.192     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:                                0.031     0.031   0.0% |
 Hartree integrate/restrict:                 0.043     0.043   0.0% |
 Poisson:                                    0.224     0.014   0.0% |
  Communicate from 1D:                       0.032     0.032   0.0% |
  Communicate from 2D:                       0.031     0.031   0.0% |
  Communicate to 1D:                         0.036     0.036   0.0% |
  Communicate to 2D:                         0.037     0.037   0.0% |
  FFT 1D:                                    0.024     0.024   0.0% |
  FFT 2D:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 0.880     0.880   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5461.279     4.823   0.1% |
 Apply hamiltonian:                          1.578     1.578   0.0% |
 Direct Minimisation step:                5445.746   112.797   2.1% ||
  Get Search Direction:                   1019.955  1019.955  18.6% |------|
  Gradient unoccupied orbitals:             73.475    18.447   0.3% |
   Apply hamiltonian:                       45.970    45.970   0.8% |
   Orthonormalize:                           9.058     0.014   0.0% |
    calc_s_matrix:                           1.691     1.691   0.0% |
    inverse-cholesky:                        2.956     2.956   0.1% |
    projections:                             0.019     0.019   0.0% |
    rotate_psi_s:                            4.379     4.379   0.1% |
  Inner loop:                             4229.694   137.997   2.5% ||
   Energy and gradients:                  1101.878    16.864   0.3% |
    Unitary gradients:                     108.518   108.518   2.0% ||
    e/g grid calculations:                 976.495    26.429   0.5% |
     Apply hamiltonian:                    950.066   950.066  17.4% |------|
   Unitary matrix:                           0.444     0.444   0.0% |
   Update Kohn-Sham energy:               2989.374     0.057   0.0% |
    Density:                               258.144     0.022   0.0% |
     Atomic density matrices:               43.243    43.243   0.8% |
     Mix:                                  178.959   178.959   3.3% ||
     Multipole moments:                     10.010    10.010   0.2% |
     Pseudo density:                        25.911    25.895   0.5% |
      Symmetrize density:                    0.016     0.016   0.0% |
    Hamiltonian:                          2731.173     2.024   0.0% |
     Atomic:                                 0.358     0.355   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.345     0.345   0.0% |
     Communicate:                           90.742    90.742   1.7% ||
     Hartree integrate/restrict:            94.599    94.599   1.7% ||
     New Kinetic Energy:                   284.263   284.263   5.2% |-|
     Poisson:                              385.051    26.115   0.5% |
      Communicate from 1D:                  59.717    59.717   1.1% |
      Communicate from 2D:                  62.408    62.408   1.1% |
      Communicate to 1D:                    60.503    60.503   1.1% |
      Communicate to 2D:                    63.913    63.913   1.2% |
      FFT 1D:                               34.887    34.887   0.6% |
      FFT 2D:                               77.509    77.509   1.4% ||
     XC 3D grid:                          1867.416  1867.416  34.1% |-------------|
     vbar:                                   6.376     6.376   0.1% |
  Orthonormalize:                            9.825     0.015   0.0% |
   calc_s_matrix:                            1.782     1.782   0.0% |
   inverse-cholesky:                         3.892     3.892   0.1% |
   projections:                              0.020     0.020   0.0% |
   rotate_psi_s:                             4.117     4.117   0.1% |
 Inner loop:                                 7.282     0.701   0.0% |
  Energy and gradients:                      1.890     0.012   0.0% |
   Unitary gradients:                        0.185     0.185   0.0% |
   e/g grid calculations:                    1.693     0.020   0.0% |
    Apply hamiltonian:                       1.673     1.673   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   4.690     0.000   0.0% |
   Density:                                  0.483     0.000   0.0% |
    Atomic density matrices:                 0.099     0.099   0.0% |
    Mix:                                     0.292     0.292   0.0% |
    Multipole moments:                       0.025     0.025   0.0% |
    Pseudo density:                          0.067     0.067   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.207     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:                             0.135     0.135   0.0% |
    Hartree integrate/restrict:              0.194     0.194   0.0% |
    New Kinetic Energy:                      0.468     0.468   0.0% |
    Poisson:                                 0.749     0.049   0.0% |
     Communicate from 1D:                    0.116     0.116   0.0% |
     Communicate from 2D:                    0.162     0.162   0.0% |
     Communicate to 1D:                      0.090     0.090   0.0% |
     Communicate to 2D:                      0.117     0.117   0.0% |
     FFT 1D:                                 0.053     0.053   0.0% |
     FFT 2D:                                 0.161     0.161   0.0% |
    XC 3D grid:                              2.649     2.649   0.0% |
    vbar:                                    0.009     0.009   0.0% |
 Orthonormalize:                             0.091     0.000   0.0% |
  Orthonormalize:                            0.091     0.000   0.0% |
   calc_s_matrix:                            0.018     0.018   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.066     0.066   0.0% |
 Subspace diag:                              1.759     0.000   0.0% |
  calc_h_matrix:                             1.592     0.084   0.0% |
   Apply hamiltonian:                        1.508     1.508   0.0% |
  diagonalize:                               0.027     0.027   0.0% |
  rotate_psi:                                0.140     0.140   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.183     9.183   0.2% |
-------------------------------------------------------------------
Total:                                              5471.739 100.0%

Memory usage: 1.94 GiB
Date: Sun Aug 20 15:33:33 2023
