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

User:   aes38@compute-86
Date:   Sun Oct 22 13:23:00 2023
Arch:   x86_64
Pid:    1230052
CWD:    /users/home/aes38/Rydberg/new/water/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/water/pw/fourthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: {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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 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: -2065.832626  # 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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 295641 (reduced to 147821)
  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: 135*144*140 grid
  Fine grid: 270*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 270*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: 1201.19 MiB
  Calculator: 84.67 MiB
    Density: 21.51 MiB
      Arrays: 11.44 MiB
      Localized functions: 10.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.74 MiB
      Arrays: 8.50 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.25 MiB
    Wavefunctions: 54.41 MiB
      Arrays psit_nG: 0.99 MiB
      Eigensolver: 0.18 MiB
      Projections: 0.00 MiB
      Projectors: 0.30 MiB
      PW-descriptor: 52.95 MiB

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

Number of atoms: 3
Number of atomic orbitals: 23
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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 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: -2065.832626  # 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 270*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: 1201.19 MiB
  Calculator: 85.65 MiB
    Density: 21.51 MiB
      Arrays: 11.44 MiB
      Localized functions: 10.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.72 MiB
      Arrays: 8.50 MiB
      XC: 0.98 MiB
      Poisson: 0.00 MiB
      vbar: 0.25 MiB
    Wavefunctions: 54.41 MiB
      Arrays psit_nG: 0.99 MiB
      Eigensolver: 0.18 MiB
      Projections: 0.00 MiB
      Projectors: 0.30 MiB
      PW-descriptor: 52.95 MiB

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

Number of atoms: 3
Number of atomic orbitals: 23
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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   135     0.1481
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   140     0.1470

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1482

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 13:25:48    -5.760718  -1.00  -2.60    -2.0000           6
iter:   2 13:26:34    -5.767102  -1.94  -3.57    -2.0000           4
iter:   3 13:27:19    -5.767674  -2.23  -3.55    -2.0000           4
iter:   4 13:27:42    -5.768040c -2.69  -4.06c   -2.0000           2
iter:   5 13:28:16    -5.768141c -3.16  -3.44    -2.0000           3
iter:   6 13:29:01    -5.768165c -3.31  -4.57c   -2.0000           4
iter:   7 13:29:35    -5.768176c -3.33  -3.19    -2.0000           3
iter:   8 13:30:09    -5.768192c -4.20  -3.67    -2.0000           3
iter:   9 13:30:20    -5.768195c -4.81  -4.31c   -2.0000           1
iter:  10 13:30:31    -5.768196c -4.91  -4.23c   -2.0000           1
iter:  11 13:30:43    -5.768195c -4.67  -4.30c   -2.0000           1
iter:  12 13:31:17    -5.768195c -4.92  -3.40    -2.0000           3
iter:  13 13:31:28    -5.768195c -4.52  -4.48c   -2.0000           1
iter:  14 13:31:39    -5.768195c -4.79  -4.70c   -2.0000           1
iter:  15 13:32:13    -5.768195c -4.67  -3.19    -2.0000           3
iter:  16 13:32:25    -5.768196c -5.23  -4.45c   -2.0000           1
iter:  17 13:32:59    -5.768192c -3.87  -2.92    -2.0000           3
iter:  18 13:33:33    -5.768196c -5.41  -3.16    -2.0000           3
iter:  19 13:33:44    -5.768196c -5.52  -4.81c   -2.0000           1
iter:  20 13:34:18    -5.768195c -4.44  -3.13    -2.0000           3
iter:  21 13:34:52    -5.768196c -5.85  -3.29    -2.0000           3
iter:  22 13:35:04    -5.768196c -5.89  -5.14c   -2.0000           1
iter:  23 13:35:38    -5.768195c -4.58  -3.34    -2.0000           3
iter:  24 13:35:49    -5.768196c -5.36  -4.50c   -2.0000           1
iter:  25 13:36:23    -5.768182c -3.57  -2.61    -2.0000           3
iter:  26 13:36:57    -5.768196c -5.39  -2.73    -2.0000           3
iter:  27 13:37:08    -5.768196c -5.48  -4.63c   -2.0000           1
iter:  28 13:37:42    -5.768179c -3.55  -2.58    -2.0000           3
iter:  29 13:38:28    -5.768196c -5.57  -4.61c   -2.0000           4
iter:  30 13:38:39    -5.768196c -5.61  -4.68c   -2.0000           1
iter:  31 13:39:36    -5.768160c -3.37  -3.12    -2.0000           5
iter:  32 13:40:33    -5.768196c -5.33  -3.24    -2.0000           5
iter:  33 13:40:44    -5.768196c -5.56  -4.59c   -2.0000           1
iter:  34 13:41:42    -5.768170c -3.39  -3.47    -2.0000           5
iter:  35 13:42:38    -5.768196c -5.36  -2.92    -2.0000           5
iter:  36 13:42:50    -5.768196c -5.53  -4.58c   -2.0000           1
iter:  37 13:43:46    -5.768096c -2.79  -2.89    -2.0000           5
iter:  38 13:44:43    -5.768196c -5.49  -2.56    -2.0000           5
iter:  39 13:44:55    -5.768196c -5.64  -4.61c   -2.0000           1
iter:  40 13:46:03    -5.766788c -1.75  -2.73    -2.0000           6
iter:  41 13:47:10    -5.768196c -5.21  -2.84    -2.0000           6
iter:  42 13:47:22    -5.768196c -5.49  -4.41c   -2.0000           1
iter:  43 13:49:03    -5.760007  -1.01  -4.53c   -2.0000           9
iter:  44 13:50:34    -5.768195  -4.61  -4.41c   -2.0000           8
iter:  45 13:51:08    -5.768196  -5.13  -3.16    -2.0000           3
iter:  46 13:51:20    -5.768197c -5.72  -4.80c   -2.0000           1
iter:  47 13:52:27    -5.768193c -4.14  -5.08c   -2.0000           6
iter:  48 13:52:39    -5.768196c -4.48  -4.24c   -2.0000           1
iter:  49 13:53:46    -5.768158c -2.99  -3.82    -2.0000           6
iter:  50 13:54:54    -5.768196c -4.92  -4.76c   -2.0000           6
iter:  51 13:55:06    -5.768196c -5.17  -4.42c   -2.0000           1
iter:  52 13:56:14    -5.768183c -3.58  -3.80    -2.0000           6
iter:  53 13:57:21    -5.768196c -5.29  -4.13c   -2.0000           6
iter:  54 13:57:33    -5.768196c -5.48  -4.52c   -2.0000           1
iter:  55 13:58:41    -5.768176c -3.47  -2.33    -2.0000           6
iter:  56 13:59:37    -5.768196c -5.49  -3.09    -2.0000           5
iter:  57 13:59:49    -5.768196c -5.61  -4.57c   -2.0000           1
iter:  58 14:00:56    -5.768164c -3.34  -4.43c   -2.0000           6
iter:  59 14:02:05    -5.768196c -5.56  -4.46c   -2.0000           6
iter:  60 14:02:17    -5.768196c -5.67  -4.57c   -2.0000           1
iter:  61 14:03:26    -5.767842c -2.30  -4.33c   -2.0000           6
iter:  62 14:04:34    -5.768196c -5.48  -3.90    -2.0000           6
iter:  63 14:04:45    -5.768196c -5.69  -4.55c   -2.0000           1
iter:  64 14:06:16    -5.765754c -1.46  -4.05c   -2.0000           8
iter:  65 14:07:46    -5.768196c -5.30  -4.34c   -2.0000           8
iter:  66 14:07:58    -5.768196c -5.61  -4.43c   -2.0000           1
iter:  67 14:09:39    -5.761686  -1.01  -4.39c   -2.0000           9
iter:  68 14:11:10    -5.768196  -4.87  -3.86    -2.0000           8
iter:  69 14:11:44    -5.768196  -5.30  -3.35    -2.0000           3
iter:  70 14:11:55    -5.768196c -5.91  -5.15c   -2.0000           1
iter:  71 14:12:07    -5.768196c -5.12  -4.53c   -2.0000           1
iter:  72 14:12:40    -5.768195c -4.58  -3.21    -2.0000           3
iter:  73 14:12:52    -5.768196c -4.84  -4.58c   -2.0000           1
iter:  74 14:14:00    -5.768121c -2.87  -3.76    -2.0000           6
iter:  75 14:15:19    -5.768196c -5.01  -5.02c   -2.0000           7
iter:  76 14:15:30    -5.768196c -5.54  -4.66c   -2.0000           1
iter:  77 14:16:27    -5.768190c -3.88  -2.94    -2.0000           5
iter:  78 14:17:01    -5.768196c -4.83  -2.91    -2.0000           3
iter:  79 14:18:09    -5.768196c -4.75  -4.94c   -2.0000           6
iter:  80 14:18:20    -5.768196c -5.08  -4.78c   -2.0000           1
iter:  81 14:19:28    -5.768194c -4.18  -4.58c   -2.0000           6
iter:  82 14:19:39    -5.768197c -4.76  -4.30c   -2.0000           1
iter:  83 14:20:35    -5.768187c -3.46  -3.92    -2.0000           5
iter:  84 14:21:32    -5.768196c -5.06  -3.32    -2.0000           5
iter:  85 14:21:44    -5.768196c -5.28  -4.52c   -2.0000           1
iter:  86 14:22:40    -5.768193c -4.04  -3.75    -2.0000           5
iter:  87 14:22:52    -5.768197c -4.61  -4.20c   -2.0000           1
iter:  88 14:23:59    -5.768173c -3.19  -4.36c   -2.0000           6
iter:  89 14:24:56    -5.768196c -4.93  -3.24    -2.0000           5
iter:  90 14:25:08    -5.768196c -5.17  -4.37c   -2.0000           1
iter:  91 14:26:04    -5.768190c -3.75  -3.40    -2.0000           5
iter:  92 14:27:01    -5.768196c -5.35  -3.27    -2.0000           5
iter:  93 14:27:12    -5.768196c -5.50  -4.51c   -2.0000           1
iter:  94 14:28:08    -5.768192c -4.02  -3.33    -2.0000           5
iter:  95 14:29:05    -5.768196c -5.52  -3.35    -2.0000           5
iter:  96 14:29:17    -5.768196c -5.57  -4.57c   -2.0000           1
iter:  97 14:30:13    -5.768190c -3.90  -3.15    -2.0000           5
iter:  98 14:31:10    -5.768196c -5.68  -3.20    -2.0000           5
iter:  99 14:31:21    -5.768196c -5.75  -4.55c   -2.0000           1
iter: 100 14:32:18    -5.768185c -3.74  -3.07    -2.0000           5
iter: 101 14:33:15    -5.768196c -5.70  -3.08    -2.0000           5
iter: 102 14:33:49    -5.768196c -5.80  -3.71    -2.0000           3
iter: 103 14:34:00    -5.768196c -6.02c -4.72c   -2.0000           1

Occupied states converged after 374 e/g evaluations
Unoccupied states are not converged.

Converged after 103 iterations.

Dipole moment: (0.000567, 0.000127, -0.568474) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.705487)
   1 H  ( 0.000000,  0.000000,  0.008479)
   2 H  ( 0.000000,  0.000000,  0.008479)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:        +10.156718
Potential:       -8.410505
External:        +0.000000
XC:              -7.645782
Entropy (-ST):   +0.000000
Local:           +0.131373
SIC:             +0.000000
--------------------------
Free energy:     -5.768196
Extrapolated:    -5.768196

Spin contamination: 0.031368 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.70235    1.00000    -36.00873    1.00000
    1    -20.94727    1.00000    -21.53095    1.00000
    2    -16.87223    1.00000    -18.25150    1.00000
    3    -12.36368    0.00000    -17.72938    1.00000
    4     -2.61244    0.00000     -2.96677    0.00000
    5     -0.80588    0.00000     -1.50033    1.00000
    6     -0.21790    0.00000     -0.79228    0.00000
    7     -0.16929    0.00000     -0.61960    0.00000
    8     -0.12506    0.00000     -0.01022    0.00000
    9      0.19133    0.00000      0.34368    0.00000
   10      0.22542    0.00000      0.38372    0.00000
   11      0.23657    0.00000      0.40487    0.00000
   12      0.34368    0.00000      0.57408    0.00000
   13      0.40100    0.00000      0.84588    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.947     1.947   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.248     0.106   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.031     0.031   0.0% |
 Communicate:                                0.180     0.180   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.002     0.002   0.0% |
 XC 3D grid:                                 6.928     6.928   0.2% |
PWDescriptor:                                0.382     0.382   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4250.719     0.101   0.0% |
 Apply H:                                    1.423     1.423   0.0% |
  HMM T:                                     0.000     0.000   0.0% |
 Density:                                    2.435     0.000   0.0% |
  Atomic density matrices:                   0.000     0.000   0.0% |
  Mix:                                       2.151     2.151   0.1% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.284     0.284   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                4238.827     0.772   0.0% |
  Get Search Direction:                      2.361     2.361   0.1% |
  Inner loop:                             4235.353     1.690   0.0% |
   Energy and gradients:                   535.788     0.129   0.0% |
    Unitary gradients:                       0.378     0.378   0.0% |
    e/g grid calculations:                 535.281     0.845   0.0% |
     Apply H:                              534.436   534.298  12.5% |----|
      HMM T:                                 0.138     0.138   0.0% |
   Unitary matrix:                           0.105     0.105   0.0% |
   Update Kohn-Sham energy:               3697.770     0.349   0.0% |
    Density:                               909.036     0.008   0.0% |
     Atomic density matrices:                0.174     0.174   0.0% |
     Mix:                                  801.685   801.685  18.8% |-------|
     Multipole moments:                      0.036     0.036   0.0% |
     Pseudo density:                       107.134   107.128   2.5% ||
      Symmetrize density:                    0.006     0.006   0.0% |
    Hamiltonian:                          2788.385    41.248   1.0% |
     Atomic:                                 0.071     0.070   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:         11.411    11.411   0.3% |
     Communicate:                           22.149    22.149   0.5% |
     New Kinetic Energy:                     0.170     0.170   0.0% |
     Poisson:                                1.117     1.117   0.0% |
     XC 3D grid:                          2712.219  2712.219  63.5% |------------------------|
  Orthonormalize:                            0.342     0.020   0.0% |
   calc_s_matrix:                            0.054     0.054   0.0% |
   inverse-cholesky:                         0.035     0.035   0.0% |
   projections:                              0.184     0.184   0.0% |
   rotate_psi_s:                             0.048     0.048   0.0% |
 Hamiltonian:                                7.923     0.109   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.030     0.030   0.0% |
  Communicate:                               0.059     0.059   0.0% |
  New Kinetic Energy:                        0.000     0.000   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                7.721     7.721   0.2% |
 Orthonormalize:                             0.008     0.000   0.0% |
  Orthonormalize:                            0.008     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.003     0.003   0.0% |
   rotate_psi_s:                             0.000     0.000   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      12.117    12.117   0.3% |
-------------------------------------------------------------------
Total:                                              4272.413 100.0%

Memory usage: 1.71 GiB
Date: Sun Oct 22 14:34:13 2023
