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

User:   aes38@compute-54
Date:   Sun Oct 22 13:23:04 2023
Arch:   x86_64
Pid:    2230854
CWD:    /users/home/aes38/Rydberg/new/ammonia/SCAN/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/pw/fourthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: {ecut: 600.0,
         name: pw}
  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: 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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 314827 (reduced to 157414)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 147*144*140 grid
  Fine grid: 294*288*280 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 294*288*280 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1210.40 MiB
  Calculator: 91.88 MiB
    Density: 23.18 MiB
      Arrays: 12.45 MiB
      Localized functions: 10.73 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.51 MiB
      Arrays: 9.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.26 MiB
    Wavefunctions: 59.20 MiB
      Arrays psit_nG: 1.05 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.32 MiB
      PW-descriptor: 57.64 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

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.)

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 294*288*280 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1210.40 MiB
  Calculator: 92.95 MiB
    Density: 23.18 MiB
      Arrays: 12.45 MiB
      Localized functions: 10.73 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.58 MiB
      Arrays: 9.25 MiB
      XC: 1.07 MiB
      Poisson: 0.00 MiB
      vbar: 0.26 MiB
    Wavefunctions: 59.20 MiB
      Arrays psit_nG: 1.05 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.32 MiB
      PW-descriptor: 57.64 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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   147     0.1471
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   140     0.1456

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1471

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 13:25:02   -12.857111  -1.00  -4.37c   -2.0000           3
iter:   2 13:25:40   -12.862771  -2.01  -4.61c   -2.0000           3
iter:   3 13:26:05   -12.863632  -2.35  -4.52c   -2.0000           2
iter:   4 13:26:30   -12.863900c -2.52  -4.46c   -2.0000           2
iter:   5 13:26:56   -12.864046c -3.03  -4.38c   -2.0000           2
iter:   6 13:27:21   -12.864078c -3.19  -4.34c   -2.0000           2
iter:   7 13:27:46   -12.864103c -3.41  -4.67c   -2.0000           2
iter:   8 13:28:11   -12.864121c -3.65  -4.70c   -2.0000           2
iter:   9 13:28:36   -12.864128c -3.62  -4.54c   -2.0000           2
iter:  10 13:29:02   -12.864139c -4.06  -4.73c   -2.0000           2
iter:  11 13:29:14   -12.864144c -4.53  -4.14c   -2.0000           1
iter:  12 13:29:27   -12.864146c -4.66  -4.20c   -2.0000           1
iter:  13 13:29:53   -12.864147c -4.95  -4.66c   -2.0000           2
iter:  14 13:30:05   -12.864147c -5.22  -4.47c   -2.0000           1
iter:  15 13:30:18   -12.864147c -5.52  -5.00c   -2.0000           1
iter:  16 13:30:31   -12.864147c -5.69  -4.92c   -2.0000           1
iter:  17 13:30:43   -12.864147c -5.46  -4.67c   -2.0000           1
iter:  18 13:30:56   -12.864147c -4.96  -4.38c   -2.0000           1
iter:  19 13:31:09   -12.864147c -5.03  -4.59c   -2.0000           1
iter:  20 13:31:21   -12.864147c -5.16  -4.45c   -2.0000           1
iter:  21 13:31:34   -12.864147c -5.25  -4.53c   -2.0000           1
iter:  22 13:31:47   -12.864147c -5.10  -4.57c   -2.0000           1
iter:  23 13:31:59   -12.864147c -5.28  -4.83c   -2.0000           1
iter:  24 13:32:12   -12.864147c -5.29  -4.61c   -2.0000           1
iter:  25 13:32:24   -12.864147c -5.30  -4.65c   -2.0000           1
iter:  26 13:32:37   -12.864148c -5.55  -5.34c   -2.0000           1
iter:  27 13:32:50   -12.864148c -5.73  -5.26c   -2.0000           1
iter:  28 13:33:02   -12.864148c -5.71  -5.09c   -2.0000           1
iter:  29 13:33:15   -12.864148c -5.39  -4.81c   -2.0000           1
iter:  30 13:33:40   -12.864147c -4.94  -4.28c   -2.0000           2
iter:  31 13:33:53   -12.864147c -4.88  -4.35c   -2.0000           1
iter:  32 13:34:18   -12.864147c -5.03  -4.17c   -2.0000           2
iter:  33 13:34:56   -12.864144c -4.08  -3.63    -2.0000           3
iter:  34 13:35:34   -12.864145c -4.08  -3.74    -2.0000           3
iter:  35 13:36:12   -12.864146c -4.40  -4.04c   -2.0000           3
iter:  36 13:36:37   -12.864147c -5.01  -4.61c   -2.0000           2
iter:  37 13:37:15   -12.864147c -4.69  -4.02c   -2.0000           3
iter:  38 13:37:28   -12.864148c -5.39  -4.18c   -2.0000           1
iter:  39 13:38:06   -12.864147c -4.39  -3.84    -2.0000           3
iter:  40 13:38:31   -12.864148c -5.49  -4.24c   -2.0000           2
iter:  41 13:39:34   -12.862689c -1.37  -4.17c   -2.0000           5
iter:  42 13:40:37   -12.864146c -4.43  -4.26c   -2.0000           5
iter:  43 13:41:02   -12.864147c -5.11  -4.33c   -2.0000           2
iter:  44 13:41:40   -12.864147c -4.47  -3.92    -2.0000           3
iter:  45 13:41:53   -12.864148c -5.33  -4.17c   -2.0000           1
iter:  46 13:42:30   -12.864143c -3.88  -3.60    -2.0000           3
iter:  47 13:43:08   -12.864147c -5.03  -3.83    -2.0000           3
iter:  48 13:43:33   -12.864148c -4.94  -4.44c   -2.0000           2
iter:  49 13:43:59   -12.864147c -4.54  -4.14c   -2.0000           2
iter:  50 13:44:49   -12.864115c -3.11  -4.78c   -2.0000           4
iter:  51 13:45:40   -12.864147c -4.64  -4.83c   -2.0000           4
iter:  52 13:46:17   -12.864146c -4.41  -3.76    -2.0000           3
iter:  53 13:46:30   -12.864147c -4.72  -4.19c   -2.0000           1
iter:  54 13:46:43   -12.864148c -5.47  -4.70c   -2.0000           1
iter:  55 13:46:55   -12.864148c -5.89  -4.67c   -2.0000           1
iter:  56 13:47:33   -12.864144c -3.99  -3.94    -2.0000           3
iter:  57 13:48:11   -12.864147c -4.43  -3.79    -2.0000           3
iter:  58 13:48:49   -12.864115c -3.23  -3.42    -2.0000           3
iter:  59 13:49:27   -12.864148c -5.61  -3.41    -2.0000           3
iter:  60 13:49:39   -12.864148c -5.68  -4.71c   -2.0000           1
iter:  61 13:50:17   -12.864146c -4.36  -3.98    -2.0000           3
iter:  62 13:50:42   -12.864148c -5.29  -4.22c   -2.0000           2
iter:  63 13:51:45   -12.863849c -2.00  -4.14c   -2.0000           5
iter:  64 13:52:50   -12.864147c -4.54  -4.21c   -2.0000           5
iter:  65 13:53:15   -12.864147c -4.90  -4.22c   -2.0000           2
iter:  66 13:53:53   -12.864145c -4.12  -3.80    -2.0000           3
iter:  67 13:54:18   -12.864147c -4.76  -4.22c   -2.0000           2
iter:  68 13:55:09   -12.864100c -2.83  -4.61c   -2.0000           4
iter:  69 13:55:59   -12.864147c -4.68  -4.76c   -2.0000           4
iter:  70 13:56:24   -12.864147c -4.72  -4.16c   -2.0000           2
iter:  71 13:57:02   -12.864144c -4.01  -3.67    -2.0000           3
iter:  72 13:57:40   -12.864147c -4.94  -3.91    -2.0000           3
iter:  73 13:58:18   -12.864147c -4.54  -3.95    -2.0000           3
iter:  74 13:58:31   -12.864148c -5.34  -4.29c   -2.0000           1
iter:  75 13:58:43   -12.864148c -5.64  -4.54c   -2.0000           1
iter:  76 13:59:21   -12.864147c -4.84  -3.84    -2.0000           3
iter:  77 13:59:47   -12.864148c -5.60  -4.25c   -2.0000           2
iter:  78 14:00:37   -12.864113c -3.17  -4.59c   -2.0000           4
iter:  79 14:01:28   -12.864147c -5.17  -4.67c   -2.0000           4
iter:  80 14:01:53   -12.864147c -5.01  -4.13c   -2.0000           2
iter:  81 14:02:44   -12.864143c -4.08  -5.09c   -2.0000           4
iter:  82 14:03:34   -12.864147c -5.11  -5.08c   -2.0000           4
iter:  83 14:04:12   -12.864147c -4.76  -3.93    -2.0000           3
iter:  84 14:04:25   -12.864147c -5.15  -4.32c   -2.0000           1
iter:  85 14:04:37   -12.864148c -5.81  -5.12c   -2.0000           1
iter:  86 14:04:50   -12.864148c -6.25c -4.93c   -2.0000           1

Occupied states converged after 197 e/g evaluations
Unoccupied states are not converged.

Converged after 86 iterations.

Dipole moment: (0.418990, -0.242498, 0.336895) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.512788)
   1 H  ( 0.000000,  0.000000, -0.005059)
   2 H  ( 0.000000,  0.000000,  0.001788)
   3 H  ( 0.000000,  0.000000, -0.005166)

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

Kinetic:        +15.393696
Potential:      -14.313288
External:        +0.000000
XC:             -13.927625
Entropy (-ST):   +0.000000
Local:           -0.016931
SIC:             +0.000000
--------------------------
Free energy:    -12.864148
Extrapolated:   -12.864148

Spin contamination: 0.027686 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.64327    1.00000    -28.42399    1.00000
    1    -16.45678    1.00000    -17.00915    1.00000
    2    -16.09475    1.00000    -16.91793    1.00000
    3     -9.03603    0.00000    -14.35901    1.00000
    4     -1.36261    0.00000     -2.39831    0.00000
    5     -0.27778    0.00000     -1.54360    1.00000
    6     -0.07278    0.00000     -0.35162    0.00000
    7      0.01682    0.00000     -0.01817    0.00000
    8      0.17373    0.00000      0.10541    0.00000
    9      0.29299    0.00000      0.26027    0.00000
   10      0.32915    0.00000      0.29893    0.00000
   11      0.42632    0.00000      0.30852    0.00000
   12      0.43417    0.00000      0.41244    0.00000
   13      0.55608    0.00000      0.51506    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.151     2.151   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 8.041     0.119   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.043     0.043   0.0% |
 Communicate:                                0.165     0.165   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.003     0.003   0.0% |
 XC 3D grid:                                 7.710     7.710   0.3% |
PWDescriptor:                                0.434     0.434   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2499.990     0.093   0.0% |
 Apply H:                                    1.733     1.733   0.1% |
  HMM T:                                     0.000     0.000   0.0% |
 Density:                                    2.753     0.000   0.0% |
  Atomic density matrices:                   0.010     0.010   0.0% |
  Mix:                                       2.393     2.393   0.1% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.350     0.350   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                2487.082     0.761   0.0% |
  Get Search Direction:                      2.313     2.313   0.1% |
  Inner loop:                             2483.668     1.276   0.1% |
   Energy and gradients:                   345.993     0.071   0.0% |
    Unitary gradients:                       0.276     0.276   0.0% |
    e/g grid calculations:                 345.646     0.782   0.0% |
     Apply H:                              344.864   344.770  13.7% |----|
      HMM T:                                 0.094     0.094   0.0% |
   Unitary matrix:                           0.058     0.058   0.0% |
   Update Kohn-Sham energy:               2136.342     0.257   0.0% |
    Density:                               535.947     0.004   0.0% |
     Atomic density matrices:                1.868     1.868   0.1% |
     Mix:                                  466.767   466.767  18.5% |------|
     Multipole moments:                      0.068     0.068   0.0% |
     Pseudo density:                        67.240    67.236   2.7% ||
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                          1600.138    25.657   1.0% |
     Atomic:                                 0.038     0.038   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          8.543     8.543   0.3% |
     Communicate:                           11.836    11.836   0.5% |
     New Kinetic Energy:                     0.103     0.103   0.0% |
     Poisson:                                0.612     0.612   0.0% |
     XC 3D grid:                          1553.348  1553.348  61.7% |------------------------|
  Orthonormalize:                            0.340     0.018   0.0% |
   calc_s_matrix:                            0.050     0.050   0.0% |
   inverse-cholesky:                         0.033     0.033   0.0% |
   projections:                              0.199     0.199   0.0% |
   rotate_psi_s:                             0.040     0.040   0.0% |
 Hamiltonian:                                8.320     0.132   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.044     0.044   0.0% |
  Communicate:                               0.059     0.059   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                8.081     8.081   0.3% |
 Orthonormalize:                             0.007     0.000   0.0% |
  Orthonormalize:                            0.007     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.002     0.002   0.0% |
   rotate_psi_s:                             0.000     0.000   0.0% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.995     8.995   0.4% |
-------------------------------------------------------------------
Total:                                              2519.611 100.0%

Memory usage: 1.81 GiB
Date: Sun Oct 22 14:05:03 2023
