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

User:   aes38@compute-47
Date:   Mon Oct  2 15:15:33 2023
Arch:   x86_64
Pid:    3012215
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/Real/secondext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  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: {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:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -2105.216880  # 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 

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: 132*144*148 grid
  Fine grid: 264*288*296 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 264*288*296 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: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.39 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -2105.216880  # 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 264*288*296 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: [0, 1, 2]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 246.95 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 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   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:15:48   -28.521888  -0.41  -4.44c   -2.0000           2
iter:   2 15:15:51   -28.542714  -0.81  -4.27c   -2.0000           2
iter:   3 15:15:56   -28.539086  +0.01  -5.04c   -2.0000           3
iter:   4 15:15:59   -28.544749c -0.97  -4.40c   -2.0000           2
iter:   5 15:16:02   -28.545490  -1.11  -4.27c   -2.0000           2
iter:   6 15:16:06   -28.545292c -0.67  -4.17c   -2.0000           2
iter:   7 15:16:10   -28.544591c -0.40  -4.84c   -2.0000           3
iter:   8 15:16:13   -28.546396c -1.52  -5.43c   -2.0000           2
iter:   9 15:16:17   -28.546521c -1.85  -5.26c   -2.0000           2
iter:  10 15:16:20   -28.546547c -1.73  -4.76c   -2.0000           2
iter:  11 15:16:23   -28.545471c -0.57  -4.68c   -2.0000           2
iter:  12 15:16:25   -28.546634c -2.22  -3.79    -2.0000           1
iter:  13 15:16:27   -28.546665c -3.55  -4.36c   -2.0000           1
iter:  14 15:16:30   -28.546660c -2.56  -5.24c   -2.0000           2
iter:  15 15:16:32   -28.546659c -2.42  -4.01c   -2.0000           1
iter:  16 15:16:35   -28.546573c -1.60  -5.23c   -2.0000           2
iter:  17 15:16:37   -28.546679c -3.59  -4.23c   -2.0000           1
iter:  18 15:16:39   -28.546681c -3.43  -4.65c   -2.0000           1
iter:  19 15:16:41   -28.546679c -2.79  -4.01c   -2.0000           1
iter:  20 15:16:44   -28.546661c -2.23  -5.02c   -2.0000           2
iter:  21 15:16:46   -28.546686c -3.71  -4.18c   -2.0000           1
iter:  22 15:16:48   -28.546687c -4.10  -4.87c   -2.0000           1
iter:  23 15:16:49   -28.546687c -3.40  -4.31c   -2.0000           1
iter:  24 15:16:51   -28.546682c -2.78  -4.30c   -2.0000           1
iter:  25 15:16:54   -28.546688c -3.99  -4.87c   -2.0000           1
iter:  26 15:16:56   -28.546689c -5.25  -5.00c   -2.0000           1
iter:  27 15:16:58   -28.546689c -4.45  -4.79c   -2.0000           1
iter:  28 15:17:00   -28.546689c -3.91  -4.75c   -2.0000           1
iter:  29 15:17:02   -28.546689c -4.15  -4.80c   -2.0000           1
iter:  30 15:17:04   -28.546689c -5.33  -5.23c   -2.0000           1
iter:  31 15:17:06   -28.546689c -5.17  -5.27c   -2.0000           1
iter:  32 15:17:08   -28.546689c -4.78  -5.10c   -2.0000           1
iter:  33 15:17:09   -28.546688c -3.80  -4.94c   -2.0000           1
iter:  34 15:17:11   -28.546689c -5.36  -5.65c   -2.0000           1
iter:  35 15:17:13   -28.546689c -5.82  -5.75c   -2.0000           1
iter:  36 15:17:15   -28.546689c -5.20  -5.30c   -2.0000           1
iter:  37 15:17:17   -28.546689c -4.89  -5.32c   -2.0000           1
iter:  38 15:17:19   -28.546689c -5.38  -5.60c   -2.0000           1
iter:  39 15:17:20   -28.546689c -5.46  -5.79c   -2.0000           1
iter:  40 15:17:22   -28.546689c -5.36  -5.54c   -2.0000           1
iter:  41 15:17:24   -28.546689c -5.13  -5.59c   -2.0000           1
iter:  42 15:17:26   -28.546689c -5.71  -6.06c   -2.0000           1
iter:  43 15:17:28   -28.546689c -5.71  -6.07c   -2.0000           1
iter:  44 15:17:30   -28.546689c -5.40  -5.90c   -2.0000           1
iter:  45 15:17:32   -28.546689c -5.68  -6.19c   -2.0000           1
iter:  46 15:17:34   -28.546689c -5.67  -6.02c   -2.0000           1
iter:  47 15:17:36   -28.546689c -5.61  -6.17c   -2.0000           1
iter:  48 15:17:38   -28.546689c -5.62  -6.40c   -2.0000           1
iter:  49 15:17:40   -28.546689c -5.24  -6.19c   -2.0000           1
iter:  50 15:17:42   -28.546689c -5.65  -6.28c   -2.0000           1
iter:  51 15:17:44   -28.546689c -5.67  -6.38c   -2.0000           1
iter:  52 15:17:46   -28.546688c -5.06  -6.02c   -2.0000           1
iter:  53 15:17:47   -28.546688c -5.75  -6.33c   -2.0000           1
iter:  54 15:17:49   -28.546688c -5.70  -6.63c   -2.0000           1
iter:  55 15:17:51   -28.546688c -4.69  -6.07c   -2.0000           1
iter:  56 15:17:53   -28.546688c -5.71  -6.41c   -2.0000           1
iter:  57 15:17:55   -28.546688c -5.98  -6.85c   -2.0000           1
iter:  58 15:17:57   -28.546688c -5.43  -6.71c   -2.0000           1
iter:  59 15:17:58   -28.546688c -4.75  -6.33c   -2.0000           1
iter:  60 15:18:00   -28.546688c -5.49  -6.47c   -2.0000           1
iter:  61 15:18:02   -28.546688c -5.76  -7.00c   -2.0000           1
iter:  62 15:18:04   -28.546688c -5.46  -6.95c   -2.0000           1
iter:  63 15:18:06   -28.546683c -3.37  -5.81c   -2.0000           1
iter:  64 15:18:08   -28.546688c -5.55  -5.85c   -2.0000           1
iter:  65 15:18:09   -28.546688c -5.63  -7.02c   -2.0000           1
iter:  66 15:18:11   -28.546688c -5.78  -6.99c   -2.0000           1
iter:  67 15:18:13   -28.546688c -5.45  -7.05c   -2.0000           1
iter:  68 15:18:15   -28.546677c -2.99  -5.70c   -2.0000           1
iter:  69 15:18:17   -28.546687c -3.94  -5.65c   -2.0000           1
iter:  70 15:18:19   -28.545628c -0.83  -4.64c   -2.0000           1
iter:  71 15:18:20   -28.546688c -5.04  -4.65c   -2.0000           1
iter:  72 15:18:22   -28.546688c -5.31  -6.68c   -2.0000           1
iter:  73 15:18:24   -28.546687c -5.06  -6.54c   -2.0000           1
iter:  74 15:18:26   -28.546687c -5.64  -7.04c   -2.0000           1
iter:  75 15:18:28   -28.546687c -5.65  -7.01c   -2.0000           1
iter:  76 15:18:30   -28.546687c -5.02  -6.69c   -2.0000           1
iter:  77 15:18:31   -28.546687c -5.22  -7.20c   -2.0000           1
iter:  78 15:18:33   -28.546686c -4.49  -6.36c   -2.0000           1
iter:  79 15:18:35   -28.546687c -5.06  -6.52c   -2.0000           1
iter:  80 15:18:37   -28.546687c -5.46  -6.89c   -2.0000           1
iter:  81 15:18:39   -28.546687c -5.18  -6.77c   -2.0000           1
iter:  82 15:18:41   -28.546687c -5.58  -7.15c   -2.0000           1
iter:  83 15:18:43   -28.546687c -5.69  -6.87c   -2.0000           1
iter:  84 15:18:45   -28.546687c -5.96  -7.13c   -2.0000           1
iter:  85 15:18:47   -28.546686c -6.02c -7.28c   -2.0000           1

Occupied states converged after 105 e/g evaluations
Unoccupied states are not converged.

Converged after 85 iterations.

Dipole moment: (0.000000, 0.000002, 0.000000) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.189624)
   1 C  ( 0.000000,  0.000000, -0.189624)
   2 H  ( 0.000000,  0.000000,  0.005573)
   3 H  ( 0.000000,  0.000000,  0.005573)
   4 H  ( 0.000000,  0.000000,  0.005573)
   5 H  ( 0.000000,  0.000000,  0.005573)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +33.644839
Potential:      -34.533089
External:        +0.000000
XC:             -27.750685
Entropy (-ST):   +0.000000
Local:           +0.092249
SIC:             +0.000000
--------------------------
Free energy:    -28.546686
Extrapolated:   -28.546686

Spin contamination: 0.033585 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.97384    1.00000    -23.88228    1.00000
    1    -17.61634    1.00000    -18.16011    1.00000
    2    -14.96516    1.00000    -15.22464    1.00000
    3    -13.84892    1.00000    -14.18528    1.00000
    4    -11.77287    1.00000    -11.91849    1.00000
    5     -9.25065    0.00000    -11.64982    1.00000
    6     -3.06443    0.00000     -4.69328    0.00000
    7     -0.91826    0.00000     -1.88451    1.00000
    8     -0.26013    0.00000     -1.00249    0.00000
    9     -0.13685    0.00000     -0.88921    0.00000
   10      0.23747    0.00000     -0.51460    0.00000
   11      0.43752    0.00000      0.00491    0.00000
   12      0.61703    0.00000      0.15947    0.00000
   13      0.66786    0.00000      0.21826    0.00000
   14      0.68178    0.00000      0.27947    0.00000
   15      0.72771    0.00000      0.39488    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.024     0.024   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.455     0.001   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:                                0.223     0.223   0.1% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.109     0.003   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.020     0.020   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 1.101     1.101   0.6% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 189.535     0.526   0.3% |
 Apply hamiltonian:                          0.195     0.195   0.1% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.019     0.019   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:                 187.600     6.150   3.1% ||
  Get Search Direction:                     26.244    26.244  13.3% |----|
  Inner loop:                              153.529     5.477   2.8% ||
   Energy and gradients:                    20.233     0.445   0.2% |
    Unitary gradients:                       0.851     0.851   0.4% |
    e/g grid calculations:                  18.936     0.370   0.2% |
     Apply hamiltonian:                     18.567    18.567   9.4% |---|
   Unitary matrix:                           0.068     0.068   0.0% |
   Update Kohn-Sham energy:                127.751     0.006   0.0% |
    Density:                                 2.786     0.003   0.0% |
     Atomic density matrices:                0.347     0.347   0.2% |
     Mix:                                    2.019     2.019   1.0% |
     Multipole moments:                      0.019     0.019   0.0% |
     Pseudo density:                         0.399     0.397   0.2% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           124.959     0.132   0.1% |
     Atomic:                                 0.026     0.026   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.038     0.038   0.0% |
     Communicate:                            9.478     9.478   4.8% |-|
     Hartree integrate/restrict:             1.825     1.825   0.9% |
     New Kinetic Energy:                     1.319     1.319   0.7% |
     Poisson:                               10.173     0.352   0.2% |
      Communicate from 1D:                   2.123     2.123   1.1% |
      Communicate from 2D:                   1.950     1.950   1.0% |
      Communicate to 1D:                     1.726     1.726   0.9% |
      Communicate to 2D:                     2.200     2.200   1.1% |
      FFT 1D:                                0.777     0.777   0.4% |
      FFT 2D:                                1.045     1.045   0.5% |
     XC 3D grid:                           101.753   101.753  51.6% |--------------------|
     vbar:                                   0.215     0.215   0.1% |
  Orthonormalize:                            1.677     0.036   0.0% |
   calc_s_matrix:                            0.279     0.279   0.1% |
   inverse-cholesky:                         0.246     0.246   0.1% |
   projections:                              0.024     0.024   0.0% |
   rotate_psi_s:                             1.090     1.090   0.6% |
 Hamiltonian:                                1.165     0.001   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:                               0.091     0.091   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.093     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.949     0.949   0.5% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.024     0.000   0.0% |
  Orthonormalize:                            0.024     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.008     0.008   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.093     6.093   3.1% ||
-------------------------------------------------------------------
Total:                                               197.108 100.0%

Memory usage: 536.38 MiB
Date: Mon Oct  2 15:18:50 2023
