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

User:   aes38@compute-15
Date:   Mon Oct  2 15:23:39 2023
Arch:   x86_64
Pid:    1251376
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fromg/secondext
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 ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: 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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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 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: 189.27 MiB
  Calculator: 41.55 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: 13.88 MiB
      Arrays psit_nG: 11.78 MiB
      Eigensolver: 2.10 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: 28
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: 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: 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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 238.04 MiB
  Calculator: 41.55 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: 13.88 MiB
      Arrays psit_nG: 11.78 MiB
      Eigensolver: 2.10 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: 28
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 15:24:20   -12.257068  +0.66  -4.91c   -0.0000           7
iter:   2 15:24:42   -13.228122  +1.17  -4.89c   -0.0000          10
iter:   3 15:24:58   -12.226985  +2.63  -4.09c   -0.0000           7
iter:   4 15:25:21   -13.307203  +1.75  -3.76    -0.0000          10
iter:   5 15:25:43   -13.429383  +2.12  -3.09    -0.0000          10
iter:   6 15:26:04   -13.823629  +1.58  -5.20c   -0.0000           9
iter:   7 15:26:24   -13.757281  +1.91  -4.90c   -0.0000           9
iter:   8 15:26:47   -13.962975  +1.26  -4.92c   -0.0000          10
iter:   9 15:27:07   -14.006408  +1.18  -5.18c   -0.0000           9
iter:  10 15:27:30   -13.857067  +1.73  -3.83    -0.0000          10
iter:  11 15:28:50    -3.327931  +3.46  -5.43c   -0.0000          36
iter:  12 15:30:06    19.886348  +4.05  -3.74    -0.0000          34
iter:  13 15:33:50    -1.959229  +3.54  -2.51    -0.0000         101
iter:  14 15:35:25    36.564716  +4.23  -5.03c   -0.0000          43
iter:  15 15:36:40   104.952723  +4.59  -5.42c   -0.0000          34
iter:  16 15:37:52   193.082949  +4.82  -5.00c   -0.0000          32
iter:  17 15:40:50   221.147407  +4.84  -1.81    -0.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  18 15:41:28    52.910542  +4.32  -4.77c   -0.0000          11
iter:  19 15:45:13    -1.161970  +3.22  -2.55    -0.0000         101
iter:  20 15:49:17   -10.551083  +2.02  -1.58    -0.0000         101
iter:  21 15:49:44    -9.980661  +2.69  -4.46c   -0.0000          12
iter:  22 15:50:38   -10.912574  +2.29  -4.93c   -0.0000          24
iter:  23 15:51:18   -12.478008  +2.06  -4.70c   -0.0000          18
iter:  24 15:51:48   -13.208545  +1.46  -4.12c   -0.0000          13
iter:  25 15:52:17   -13.292539  +1.68  -4.83c   +0.0000          13
iter:  26 15:52:46   -11.928251  +2.79  -4.60c   +0.0000          13
iter:  27 15:56:29   -13.672041  +1.20  -1.66    +0.0000         101
iter:  28 16:01:25   -13.807386  +1.23  -3.57    -0.0000          33
iter:  29 16:02:21   -13.361394  +2.31  -2.57    -0.0000          25
iter:  30 16:03:12   -14.095778  +1.30  -4.99c   -0.0000          23
iter:  31 16:04:08   -13.226699  +2.65  -4.84c   -0.0000          25
iter:  32 16:04:59   -14.324397  +2.21  -4.91c   -0.0000          23
iter:  33 16:05:52   -15.045294  +0.76  -4.91c   -0.0000          24
iter:  34 16:06:39   -14.736357  +2.00  -4.51c   -0.0000          21
iter:  35 16:07:24   -15.139703  +1.55  -5.32c   -0.0000          20
iter:  36 16:08:06   -15.375865  +0.10  -4.96c   -0.0000          19
iter:  37 16:08:53   -15.390720  +0.11  -5.12c   -0.0000          21
iter:  38 16:09:38   -15.336288  +1.25  -4.63c   -0.0000          20
iter:  39 16:10:20   -15.417159  +0.05  -4.52c   -0.0000          19
iter:  40 16:10:58   -15.425003  -0.59  -4.42c   -0.0000          17
iter:  41 16:11:36   -15.425540  -0.32  -5.48c   -0.0000          17
iter:  42 16:12:14   -15.425632c -0.15  -4.31c   -0.0000          17
iter:  43 16:12:52   -15.428833c -0.81  -5.40c   -0.0000          17
iter:  44 16:13:26   -15.428667c -0.75  -5.17c   -0.0000          15
iter:  45 16:13:55   -15.428887c -0.74  -5.28c   -0.0000          13
iter:  46 16:14:27   -15.430253c -1.54  -4.85c   -0.0000          14
iter:  47 16:15:00   -15.430481c -2.24  -5.44c   -0.0000          15
iter:  48 16:15:34   -15.430487c -1.87  -5.22c   -0.0000          15
iter:  49 16:16:07   -15.430429c -1.46  -5.26c   -0.0000          15
iter:  50 16:16:34   -15.430565c -2.57  -5.20c   -0.0000          12
iter:  51 16:17:01   -15.430575c -2.66  -5.39c   -0.0000          12
iter:  52 16:17:28   -15.430580c -2.62  -4.74c   -0.0000          12
iter:  53 16:17:57   -15.430524c -1.83  -5.50c   -0.0000          13
iter:  54 16:18:07   -15.430588c -3.22  -5.34c   -0.0000           4
iter:  55 16:18:30   -15.430592c -3.73  -5.84c   -0.0000          10
iter:  56 16:18:52   -15.430592c -3.37  -5.47c   -0.0000          10
iter:  57 16:19:17   -15.430579c -2.39  -5.25c   -0.0000          11
iter:  58 16:19:29   -15.430594c -3.94  -5.60c   -0.0000           5
iter:  59 16:19:38   -15.430595c -4.69  -5.60c   -0.0000           4
iter:  60 16:19:50   -15.430595c -4.64  -6.55c   -0.0000           5
iter:  61 16:20:04   -15.430594c -3.53  -5.60c   -0.0000           6
iter:  62 16:20:22   -15.430595c -4.58  -5.87c   -0.0000           8
iter:  63 16:20:25   -15.430595c -5.49  -5.47c   -0.0000           1
iter:  64 16:20:28   -15.430595c -5.49  -5.47c   -0.0000           1
iter:  65 16:20:35   -15.430595c -5.05  -5.15c   -0.0000           3
iter:  66 16:20:38   -15.430595c -5.10  -5.38c   -0.0000           1
iter:  67 16:20:41   -15.430595c -6.10c -6.01c   -0.0000           1

Occupied states converged after 648 e/g evaluations
Unoccupied states are not converged.

Converged after 67 iterations.

Dipole moment: (-0.000109, 0.000082, 0.311633) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.394805)
   1 H  ( 0.000000,  0.000000,  0.002511)
   2 H  ( 0.000000,  0.000000,  0.002523)
   3 H  ( 0.000000,  0.000000,  0.002522)

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

Kinetic:        +19.857852
Potential:      -20.378048
External:        +0.000000
XC:             -15.154184
Entropy (-ST):   +0.000000
Local:           +0.243785
SIC:             +0.000000
--------------------------
Free energy:    -15.430595
Extrapolated:   -15.430595

Spin contamination: 0.919802 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.72635    1.00000    -26.73356    1.00000
    1    -15.54881    1.00000    -15.81155    1.00000
    2    -15.54711    1.00000    -15.81111    1.00000
    3     -9.10280    0.00000    -13.10348    1.00000
    4     -2.47754    1.00000     -0.30985    0.00000
    5      3.91863    0.00000      1.67191    0.00000
    6      7.00633    0.00000      1.69667    0.00000
    7      7.64238    0.00000      7.45362    0.00000
    8     11.83248    0.00000      7.47243    0.00000
    9     11.89645    0.00000      9.86256    0.00000
   10     15.84860    0.00000     11.29743    0.00000
   11     16.51624    0.00000     15.60904    0.00000
   12     17.27479    0.00000     15.61258    0.00000
   13     34.49524    0.00000     16.72974    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:                                 1.957     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:                                0.255     0.255   0.0% |
 Hartree integrate/restrict:                 0.031     0.031   0.0% |
 Poisson:                                    0.192     0.008   0.0% |
  Communicate from 1D:                       0.065     0.065   0.0% |
  Communicate from 2D:                       0.031     0.031   0.0% |
  Communicate to 1D:                         0.024     0.024   0.0% |
  Communicate to 2D:                         0.036     0.036   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.018     0.018   0.0% |
 XC 3D grid:                                 1.470     1.470   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3414.504     0.685   0.0% |
 Apply hamiltonian:                          0.213     0.213   0.0% |
 Density:                                    0.045     0.000   0.0% |
  Atomic density matrices:                   0.003     0.003   0.0% |
  Mix:                                       0.038     0.038   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:                3410.894     7.567   0.2% |
  Get Search Direction:                     31.606    31.606   0.9% |
  Inner loop:                             3369.691    53.012   1.5% ||
   Energy and gradients:                   355.584    11.407   0.3% |
    Unitary gradients:                      14.984    14.984   0.4% |
    e/g grid calculations:                 329.193    10.838   0.3% |
     Apply hamiltonian:                    318.355   318.355   9.3% |---|
   Unitary matrix:                           0.727     0.727   0.0% |
   Update Kohn-Sham energy:               2960.367     0.068   0.0% |
    Density:                                61.574     0.039   0.0% |
     Atomic density matrices:                4.346     4.346   0.1% |
     Mix:                                   50.647    50.647   1.5% ||
     Multipole moments:                      0.245     0.245   0.0% |
     Pseudo density:                         6.297     6.255   0.2% |
      Symmetrize density:                    0.042     0.042   0.0% |
    Hamiltonian:                          2898.726     3.783   0.1% |
     Atomic:                                 0.465     0.458   0.0% |
      XC Correction:                         0.007     0.007   0.0% |
     Calculate atomic Hamiltonians:          0.557     0.557   0.0% |
     Communicate:                          184.958   184.958   5.4% |-|
     Hartree integrate/restrict:            56.409    56.409   1.6% ||
     New Kinetic Energy:                    18.092    18.092   0.5% |
     Poisson:                              293.019     9.513   0.3% |
      Communicate from 1D:                  70.976    70.976   2.1% ||
      Communicate from 2D:                  74.468    74.468   2.2% ||
      Communicate to 1D:                    39.797    39.797   1.2% |
      Communicate to 2D:                    57.194    57.194   1.7% ||
      FFT 1D:                               15.859    15.859   0.5% |
      FFT 2D:                               25.212    25.212   0.7% |
     XC 3D grid:                          2335.570  2335.570  68.2% |--------------------------|
     vbar:                                   5.873     5.873   0.2% |
  Orthonormalize:                            2.029     0.030   0.0% |
   calc_s_matrix:                            0.303     0.303   0.0% |
   inverse-cholesky:                         0.266     0.266   0.0% |
   projections:                              0.018     0.018   0.0% |
   rotate_psi_s:                             1.412     1.412   0.0% |
 Hamiltonian:                                1.908     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:                               0.120     0.120   0.0% |
  Hartree integrate/restrict:                0.052     0.052   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.184     0.006   0.0% |
   Communicate from 1D:                      0.034     0.034   0.0% |
   Communicate from 2D:                      0.058     0.058   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:                                1.533     1.533   0.0% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.032     0.000   0.0% |
  Orthonormalize:                            0.032     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.022     0.022   0.0% |
 Subspace diag:                              0.728     0.001   0.0% |
  calc_h_matrix:                             0.653     0.023   0.0% |
   Apply hamiltonian:                        0.630     0.630   0.0% |
  diagonalize:                               0.007     0.007   0.0% |
  rotate_psi:                                0.067     0.067   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.943     8.943   0.3% |
-------------------------------------------------------------------
Total:                                              3425.448 100.0%

Memory usage: 582.65 MiB
Date: Mon Oct  2 16:20:44 2023
