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

User:   aes38@compute-5
Date:   Fri Oct 20 14:50:26 2023
Arch:   x86_64
Pid:    278147
CWD:    /users/home/aes38/Rydberg/new/ammonia/spinmixing/TPSS
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/spinmixing/fromsic/mixed.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: {force_complex_dtype: True,
         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: 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: 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: 189.34 MiB
  Calculator: 54.16 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 27.76 MiB
      Arrays psit_nG: 23.55 MiB
      Eigensolver: 4.21 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

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}
  xc: TPSS

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.)

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 288*288*272 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: [2, 0, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 261.59 MiB
  Calculator: 55.43 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.49 MiB
      Arrays: 11.23 MiB
      XC: 1.26 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 27.76 MiB
      Arrays psit_nG: 23.55 MiB
      Eigensolver: 4.21 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

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 14:51:55   -14.001032  -0.54  -4.06c   -0.0000          11
iter:   2 14:52:37   -14.010805  -1.39  -3.84    -0.0000          15
iter:   3 14:53:14   -14.011186  -0.77  -4.44c   -0.0000          13
iter:   4 14:53:37   -14.011483c -0.56  -4.08c   -0.0000           8
iter:   5 14:54:00   -14.009104c +0.09  -3.83    +0.0000           8
iter:   6 14:54:23   -14.012899c -1.35  -4.12c   +0.0000           8
iter:   7 14:54:47   -14.013106  -1.46  -4.09c   +0.0000           8
iter:   8 14:55:10   -14.013162c -1.37  -3.95    -0.0000           8
iter:   9 14:55:33   -14.011938c -0.32  -3.91    -0.0000           8
iter:  10 14:55:38   -14.013305c -2.06  -3.60    -0.0000           1
iter:  11 14:55:47   -14.013348c -2.57  -3.45    -0.0000           3
iter:  12 14:56:03   -14.013349c -2.09  -4.11c   -0.0000           5
iter:  13 14:56:21   -14.013166c -1.14  -4.10c   -0.0000           6
iter:  14 14:56:25   -14.013373c -2.65  -4.08c   -0.0000           1
iter:  15 14:56:29   -14.013381c -3.95  -4.38c   -0.0000           1
iter:  16 14:56:33   -14.013381c -3.09  -4.25c   -0.0000           1
iter:  17 14:56:37   -14.013374c -2.44  -4.22c   +0.0000           1
iter:  18 14:56:42   -14.013383c -3.27  -4.36c   +0.0000           1
iter:  19 14:56:46   -14.013385c -4.31  -4.83c   -0.0000           1
iter:  20 14:56:50   -14.013385c -4.18  -4.78c   -0.0000           1
iter:  21 14:56:54   -14.013385c -3.83  -4.70c   -0.0000           1
iter:  22 14:56:59   -14.013382c -2.89  -4.57c   +0.0000           1
iter:  23 14:57:03   -14.013385c -4.90  -4.87c   -0.0000           1
iter:  24 14:57:07   -14.013385c -5.85  -5.63c   -0.0000           1
iter:  25 14:57:11   -14.013385c -4.70  -5.04c   +0.0000           1
iter:  26 14:57:16   -14.013385c -4.04  -5.17c   -0.0000           1
iter:  27 14:57:20   -14.013385c -4.92  -5.49c   -0.0000           1
iter:  28 14:57:38   -14.013385c -5.44  -4.10c   +0.0000           6
iter:  29 14:57:42   -14.013385c -4.90  -5.58c   -0.0000           1
iter:  30 14:57:46   -14.013385c -5.02  -5.25c   -0.0000           1
iter:  31 14:57:50   -14.013385c -4.12  -5.20c   +0.0000           1
iter:  32 14:57:55   -14.013385c -5.58  -5.63c   -0.0000           1
iter:  33 14:57:59   -14.013385c -6.59c -5.89c   +0.0000           1

Occupied states converged after 142 e/g evaluations
Unoccupied states are not converged.

Converged after 33 iterations.

Dipole moment: (0.000220, 0.000052, 0.274733) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.398463)
   1 H  ( 0.000000,  0.000000,  0.000979)
   2 H  ( 0.000000,  0.000000,  0.000998)
   3 H  ( 0.000000,  0.000000,  0.000998)

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

Kinetic:        +17.877705
Potential:      -17.463427
External:        +0.000000
XC:             -14.677530
Entropy (-ST):   +0.000000
Local:           +0.249867
SIC:             +0.000000
--------------------------
Free energy:    -14.013385
Extrapolated:   -14.013385

Spin contamination: 0.953481 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.75125    1.00000    -27.83793    1.00000
    1    -16.56670    1.00000    -16.83479    1.00000
    2    -16.56445    1.00000    -16.83405    1.00000
    3    -10.04125    0.00000    -14.11524    1.00000
    4     -2.77995    0.00000     -2.36622    0.00000
    5     -1.49039    1.00000     -0.49359    0.00000
    6     -1.46369    0.00000     -0.49034    0.00000
    7     -0.59822    0.00000     -0.09147    0.00000
    8     -0.27932    0.00000      0.41109    0.00000
    9     -0.21063    0.00000      0.46981    0.00000
   10     -0.20151    0.00000      0.47739    0.00000
   11     -0.00445    0.00000      0.71567    0.00000
   12      0.00146    0.00000      0.79531    0.00000
   13      0.13961    0.00000      0.80360    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.043     0.043   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.172     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.253     0.253   0.1% |
 Hartree integrate/restrict:                 0.042     0.042   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.214     0.006   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.056     0.056   0.0% |
  Communicate to 1D:                         0.025     0.025   0.0% |
  Communicate to 2D:                         0.063     0.063   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.019     0.019   0.0% |
 XC 3D grid:                                 1.654     1.654   0.4% |
 vbar:                                       0.004     0.004   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 440.028     0.430   0.1% |
 Apply hamiltonian:                          0.553     0.553   0.1% |
 Density:                                    0.041     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.032     0.032   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.007     0.007   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 436.864     7.676   1.7% ||
  Get Search Direction:                     33.182    33.182   7.2% |--|
  Inner loop:                              393.795    15.502   3.4% ||
   Energy and gradients:                    84.037     2.171   0.5% |
    Unitary gradients:                       2.199     2.199   0.5% |
    e/g grid calculations:                  79.667     2.210   0.5% |
     Apply hamiltonian:                     77.457    77.457  16.9% |------|
   Unitary matrix:                           0.072     0.072   0.0% |
   Update Kohn-Sham energy:                294.183     0.007   0.0% |
    Density:                                 6.365     0.004   0.0% |
     Atomic density matrices:                0.591     0.591   0.1% |
     Mix:                                    4.611     4.611   1.0% |
     Multipole moments:                      0.021     0.021   0.0% |
     Pseudo density:                         1.138     1.135   0.2% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           287.812     0.334   0.1% |
     Atomic:                                 0.044     0.043   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.054     0.054   0.0% |
     Communicate:                           17.010    17.010   3.7% ||
     Hartree integrate/restrict:             4.944     4.944   1.1% |
     New Kinetic Energy:                     3.763     3.763   0.8% |
     Poisson:                               25.733     0.843   0.2% |
      Communicate from 1D:                   6.341     6.341   1.4% ||
      Communicate from 2D:                   5.666     5.666   1.2% |
      Communicate to 1D:                     3.807     3.807   0.8% |
      Communicate to 2D:                     5.361     5.361   1.2% |
      FFT 1D:                                1.435     1.435   0.3% |
      FFT 2D:                                2.280     2.280   0.5% |
     XC 3D grid:                           235.402   235.402  51.3% |--------------------|
     vbar:                                   0.528     0.528   0.1% |
  Orthonormalize:                            2.211     0.015   0.0% |
   calc_s_matrix:                            0.254     0.254   0.1% |
   inverse-cholesky:                         0.165     0.165   0.0% |
   projections:                              0.009     0.009   0.0% |
   rotate_psi_s:                             1.768     1.768   0.4% |
 Hamiltonian:                                2.065     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:                               0.118     0.118   0.0% |
  Hartree integrate/restrict:                0.050     0.050   0.0% |
  New Kinetic Energy:                        0.026     0.026   0.0% |
  Poisson:                                   0.214     0.006   0.0% |
   Communicate from 1D:                      0.064     0.064   0.0% |
   Communicate from 2D:                      0.057     0.057   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.034     0.034   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.016     0.016   0.0% |
  XC 3D grid:                                1.650     1.650   0.4% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.076     0.000   0.0% |
  Orthonormalize:                            0.076     0.000   0.0% |
   calc_s_matrix:                            0.008     0.008   0.0% |
   inverse-cholesky:                         0.013     0.013   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.054     0.054   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      16.773    16.773   3.7% ||
-------------------------------------------------------------------
Total:                                               459.017 100.0%

Memory usage: 744.17 MiB
Date: Fri Oct 20 14:58:05 2023
