
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-56
Date:   Fri Sep 22 10:53:32 2023
Arch:   x86_64
Pid:    1168511
CWD:    /users/home/aes38/Rydberg/new/ethylene/Real/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_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 ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                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: 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 

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: 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: 190.87 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: all

... initialized

Input parameters:
  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:
  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.)

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: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.38 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

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 10:53:49   -23.719408  +0.17  -5.40c   -2.0000           8
iter:   2 10:53:54   -24.114206  -0.60  -4.65c   -2.0000           8
iter:   3 10:53:59   -24.172361  -0.84  -4.82c   -2.0000           8
iter:   4 10:54:04   -24.260800  -0.35  -4.85c   -2.0000           7
iter:   5 10:54:08   -24.088761  +1.26  -4.73c   -2.0000           6
iter:   6 10:54:13   -24.324673  +1.16  -4.18c   -2.0000           7
iter:   7 10:54:18   -24.371791  +1.07  -2.62    -2.0000           8
iter:   8 10:54:21   -24.424755  -0.14  -4.36c   -2.0000           5
iter:   9 10:54:24   -24.428881  -0.37  -4.20c   -2.0000           5
iter:  10 10:54:27   -24.425733c +0.23  -4.22c   -2.0000           5
iter:  11 10:54:31   -24.420850  +0.47  -4.13c   -2.0000           5
iter:  12 10:54:34   -24.433001  -0.56  -4.47c   -2.0000           5
iter:  13 10:54:37   -24.434269  -0.78  -4.33c   -2.0000           5
iter:  14 10:54:41   -24.434705c -0.77  -4.17c   -2.0000           7
iter:  15 10:54:48   -24.417075  +0.65  -4.37c   -2.0000           8
iter:  16 10:54:51   -24.435825  -1.64  -4.18c   -2.0000           4
iter:  17 10:54:53   -24.435972  -2.77  -3.98    -2.0000           4
iter:  18 10:54:56   -24.435910c -1.26  -4.30c   -2.0000           5
iter:  19 10:55:00   -24.434775c -0.45  -4.33c   -2.0000           5
iter:  20 10:55:01   -24.436130c -1.57  -3.77    -2.0000           1
iter:  21 10:55:05   -24.436257c -2.31  -3.77    -2.0000           6
iter:  22 10:55:06   -24.436253c -1.98  -3.76    -2.0000           1
iter:  23 10:55:10   -24.435658c -0.80  -3.70    -2.0000           6
iter:  24 10:55:11   -24.436314c -2.88  -4.08c   -2.0000           1
iter:  25 10:55:12   -24.436322c -4.29  -4.66c   -2.0000           1
iter:  26 10:55:13   -24.436321c -3.01  -4.25c   -2.0000           1
iter:  27 10:55:18   -24.436306c -2.28  -3.69    -2.0000           8
iter:  28 10:55:19   -24.436326c -3.26  -4.36c   -2.0000           1
iter:  29 10:55:20   -24.436328c -3.76  -4.64c   -2.0000           1
iter:  30 10:55:23   -24.436329c -3.33  -4.83c   -2.0000           5
iter:  31 10:55:26   -24.436328c -3.59  -3.71    -2.0000           4
iter:  32 10:55:27   -24.436307c -2.21  -4.28c   -2.0000           1
iter:  33 10:55:29   -24.436331c -3.39  -4.25c   -2.0000           4
iter:  34 10:55:30   -24.436333c -4.92  -4.82c   -2.0000           1
iter:  35 10:55:31   -24.436333c -4.76  -4.79c   -2.0000           1
iter:  36 10:55:35   -24.436333c -3.53  -4.92c   -2.0000           6
iter:  37 10:55:36   -24.436333c -4.56  -4.18c   -2.0000           1
iter:  38 10:55:37   -24.436334c -4.01  -4.46c   -2.0000           1
iter:  39 10:55:39   -24.436329c -2.88  -4.83c   -2.0000           1
iter:  40 10:55:40   -24.436334c -4.79  -5.11c   -2.0000           1
iter:  41 10:55:41   -24.436334c -6.00  -5.65c   -2.0000           1
iter:  42 10:55:42   -24.436334c -4.73  -5.05c   -2.0000           1
iter:  43 10:55:43   -24.436334c -4.79  -5.24c   -2.0000           1
iter:  44 10:55:44   -24.436334c -4.01  -4.96c   -2.0000           1
iter:  45 10:55:45   -24.436334c -6.01  -5.64c   -2.0000           1
iter:  46 10:55:46   -24.436334c -5.59  -5.86c   -2.0000           1
iter:  47 10:55:47   -24.436334c -4.97  -5.40c   -2.0000           1
iter:  48 10:55:50   -24.436334c -4.09  -4.70c   -2.0000           4
iter:  49 10:55:51   -24.436335c -5.06  -5.31c   -2.0000           1
iter:  50 10:55:52   -24.436335c -4.63  -4.71c   -2.0000           1
iter:  51 10:55:54   -24.436334c -3.78  -4.78c   -2.0000           4
iter:  52 10:55:55   -24.436334c -3.89  -5.23c   -2.0000           1
iter:  53 10:55:56   -24.436333c -3.32  -4.85c   -2.0000           1
iter:  54 10:55:57   -24.436335c -5.72  -5.24c   -2.0000           1
iter:  55 10:55:58   -24.436335c -6.42  -6.17c   -2.0000           1
iter:  56 10:56:00   -24.436335c -6.07  -5.36c   -2.0000           1
iter:  57 10:56:01   -24.436335c -4.72  -5.48c   -2.0000           1
iter:  58 10:56:02   -24.436335c -5.55  -6.16c   -2.0000           1
iter:  59 10:56:03   -24.436335c -5.82  -5.72c   -2.0000           1
iter:  60 10:56:04   -24.436335c -5.44  -5.68c   -2.0000           1
iter:  61 10:56:05   -24.436335c -5.20  -5.34c   -2.0000           1
iter:  62 10:56:07   -24.436335c -4.51  -4.47c   -2.0000           4
iter:  63 10:56:08   -24.436335c -5.36  -5.60c   -2.0000           1
iter:  64 10:56:09   -24.436335c -4.93  -5.51c   -2.0000           1
iter:  65 10:56:10   -24.436335c -4.78  -4.87c   -2.0000           1
iter:  66 10:56:13   -24.436335c -4.27  -4.25c   -2.0000           4
iter:  67 10:56:14   -24.436335c -5.80  -4.79c   -2.0000           1
iter:  68 10:56:17   -24.436335c -4.37  -3.86    -2.0000           4
iter:  69 10:56:18   -24.436335c -4.85  -5.38c   -2.0000           1
iter:  70 10:56:19   -24.436335c -4.92  -5.00c   -2.0000           1
iter:  71 10:56:20   -24.436335c -4.60  -5.42c   -2.0000           1
iter:  72 10:56:21   -24.436335c -5.06  -5.83c   -2.0000           1
iter:  73 10:56:22   -24.436335c -5.50  -5.17c   -2.0000           1
iter:  74 10:56:23   -24.436335c -4.79  -5.48c   -2.0000           1
iter:  75 10:56:25   -24.436335c -5.00  -4.27c   -2.0000           4
iter:  76 10:56:26   -24.436335c -4.73  -5.21c   -2.0000           1
iter:  77 10:56:27   -24.436335c -5.14  -5.64c   -2.0000           1
iter:  78 10:56:28   -24.436335c -5.75  -5.98c   -2.0000           1
iter:  79 10:56:29   -24.436335c -6.19  -5.53c   -2.0000           1
iter:  80 10:56:30   -24.436335c -5.10  -5.66c   -2.0000           1
iter:  81 10:56:31   -24.436335c -5.65  -5.76c   -2.0000           1
iter:  82 10:56:32   -24.436335c -5.83  -5.43c   -2.0000           1
iter:  83 10:56:34   -24.436335c -5.08  -5.42c   -2.0000           1
iter:  84 10:56:37   -24.436335c -4.87  -4.09c   -2.0000           4
iter:  85 10:56:38   -24.436335c -5.66  -5.14c   -2.0000           1
iter:  86 10:56:41   -24.436335c -5.79  -4.28c   -2.0000           4
iter:  87 10:56:42   -24.436335c -4.49  -5.24c   -2.0000           1
iter:  88 10:56:43   -24.436335c -5.47  -5.54c   -2.0000           1
iter:  89 10:56:44   -24.436335c -5.56  -5.54c   -2.0000           1
iter:  90 10:56:47   -24.436333c -3.43  -4.15c   -2.0000           5
iter:  91 10:56:50   -24.436335c -4.57  -4.30c   -2.0000           5
iter:  92 10:56:53   -24.436335c -5.17  -4.33c   -2.0000           4
iter:  93 10:56:54   -24.436335c -5.28  -5.18c   -2.0000           1
iter:  94 10:56:57   -24.436335c -5.05  -4.09c   -2.0000           5
iter:  95 10:57:01   -24.436335c -4.68  -4.53c   -2.0000           5
iter:  96 10:57:03   -24.436335c -4.62  -4.20c   -2.0000           4
iter:  97 10:57:04   -24.436335c -6.16  -5.21c   -2.0000           1
iter:  98 10:57:07   -24.436335c -5.34  -4.21c   -2.0000           4
iter:  99 10:57:08   -24.436335c -5.89  -5.27c   -2.0000           1
iter: 100 10:57:12   -24.436332c -3.22  -3.92    -2.0000           7
iter: 101 10:57:17   -24.436335c -4.95  -3.97    -2.0000           7
iter: 102 10:57:18   -24.436335c -4.08  -5.14c   -2.0000           1
iter: 103 10:57:19   -24.436335c -5.99  -5.71c   -2.0000           1
iter: 104 10:57:20   -24.436335c -7.48c -5.56c   -2.0000           1

Occupied states converged after 303 e/g evaluations
Unoccupied states are not converged.

Converged after 104 iterations.

Dipole moment: (-0.000000, 0.000487, -0.000001) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.188183)
   1 C  ( 0.000000,  0.000000, -0.188183)
   2 H  ( 0.000000,  0.000000,  0.002714)
   3 H  ( 0.000000,  0.000000,  0.002713)
   4 H  ( 0.000000,  0.000000,  0.002714)
   5 H  ( 0.000000,  0.000000,  0.002713)

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

Kinetic:        +33.266538
Potential:      -33.752924
External:        +0.000000
XC:             -24.038593
Entropy (-ST):   +0.000000
Local:           +0.088644
SIC:             +0.000000
--------------------------
Free energy:    -24.436335
Extrapolated:   -24.436335

Spin contamination: 0.019188 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.63640    1.00000    -23.58971    1.00000
    1    -17.49206    1.00000    -17.96733    1.00000
    2    -14.87588    1.00000    -15.20861    1.00000
    3    -13.85538    1.00000    -14.16734    1.00000
    4    -11.66551    1.00000    -11.90487    1.00000
    5     -9.82406    0.00000    -11.80533    1.00000
    6     -3.70817    0.00000     -5.10812    0.00000
    7     -0.98080    0.00000     -1.95117    0.00000
    8     -0.32592    0.00000     -1.59687    1.00000
    9     -0.03105    0.00000     -1.11878    0.00000
   10      0.22169    0.00000     -0.48904    0.00000
   11      0.42220    0.00000      0.01992    0.00000
   12      0.65526    0.00000      0.04018    0.00000
   13      0.66568    0.00000      0.10510    0.00000
   14      0.66809    0.00000      0.30057    0.00000
   15      0.84384    0.00000      0.33895    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.030     0.030   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.155     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:                                0.047     0.047   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.749     0.003   0.0% |
  Communicate from 1D:                       0.038     0.038   0.0% |
  Communicate from 2D:                       0.034     0.034   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.041     0.041   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.603     0.603   0.3% |
 XC 3D grid:                                 0.338     0.338   0.1% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 222.935     0.404   0.2% |
 Apply hamiltonian:                          0.044     0.044   0.0% |
 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:                 221.977     7.626   3.3% ||
  Get Search Direction:                     32.389    32.389  14.1% |-----|
  Inner loop:                              179.859     9.337   4.1% |-|
   Energy and gradients:                    16.546     1.261   0.5% |
    Unitary gradients:                       2.649     2.649   1.2% |
    e/g grid calculations:                  12.635     1.081   0.5% |
     Apply hamiltonian:                     11.554    11.554   5.0% |-|
   Unitary matrix:                           0.180     0.180   0.1% |
   Update Kohn-Sham energy:                153.797     0.016   0.0% |
    Density:                                 8.087     0.008   0.0% |
     Atomic density matrices:                0.929     0.929   0.4% |
     Mix:                                    5.849     5.849   2.5% ||
     Multipole moments:                      0.114     0.114   0.0% |
     Pseudo density:                         1.188     1.182   0.5% |
      Symmetrize density:                    0.006     0.006   0.0% |
    Hamiltonian:                           145.693     0.416   0.2% |
     Atomic:                                 0.063     0.062   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.105     0.105   0.0% |
     Communicate:                           11.154    11.154   4.9% |-|
     Hartree integrate/restrict:             5.198     5.198   2.3% ||
     New Kinetic Energy:                     4.247     4.247   1.8% ||
     Poisson:                               30.569     0.988   0.4% |
      Communicate from 1D:                   6.489     6.489   2.8% ||
      Communicate from 2D:                   5.901     5.901   2.6% ||
      Communicate to 1D:                     5.149     5.149   2.2% ||
      Communicate to 2D:                     6.721     6.721   2.9% ||
      FFT 1D:                                2.317     2.317   1.0% |
      FFT 2D:                                3.005     3.005   1.3% ||
     XC 3D grid:                            93.307    93.307  40.6% |---------------|
     vbar:                                   0.634     0.634   0.3% |
  Orthonormalize:                            2.103     0.047   0.0% |
   calc_s_matrix:                            0.348     0.348   0.2% |
   inverse-cholesky:                         0.317     0.317   0.1% |
   projections:                              0.030     0.030   0.0% |
   rotate_psi_s:                             1.362     1.362   0.6% |
 Hamiltonian:                                0.465     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:                               0.037     0.037   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.094     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.018     0.018   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:                                0.301     0.301   0.1% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.022     0.000   0.0% |
  Orthonormalize:                            0.022     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.600     5.600   2.4% ||
-------------------------------------------------------------------
Total:                                               229.721 100.0%

Memory usage: 555.30 MiB
Date: Fri Sep 22 10:57:22 2023
