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

User:   aes38@compute-54
Date:   Thu Aug 17 14:13:37 2023
Arch:   x86_64
Pid:    612161
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/startfd/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
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: 16
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: {force_complex_dtype: True,
         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: 328.90 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                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: 425.63 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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
                         energy  eigst   dens
iter:   1 14:16:25   -23.979496  +0.13  -3.73    -2.0000
iter:   2 14:17:54   -24.320093  -0.68  -4.50c   -2.0000
iter:   3 14:19:20   -24.353936  -1.02  -3.56    -2.0000
iter:   4 14:20:45   -24.385882  -0.77  -3.88    -2.0000
iter:   5 14:22:51   -24.353641  +0.51  -4.72c   -2.0000
iter:   6 14:24:07   -24.414051  +0.31  -4.11c   -2.0000
iter:   7 14:25:23   -24.422993  +0.27  -3.17    -2.0000
iter:   8 14:26:45   -24.429978  -0.17  -4.58c   -2.0000
iter:   9 14:28:17   -24.432909  -0.61  -4.07c   -2.0000
iter:  10 14:29:33   -24.433945c -0.69  -3.97    -2.0000
iter:  11 14:31:03   -24.428690c +0.15  -4.45c   -2.0000
iter:  12 14:31:48   -24.434871  -0.85  -4.81c   -2.0000
iter:  13 14:32:40   -24.435607  -1.35  -3.72    -2.0000
iter:  14 14:34:18   -24.435661c -1.14  -4.13c   -2.0000
iter:  15 14:35:57   -24.429246  +0.18  -4.41c   -2.0000
iter:  16 14:36:28   -24.436184  -1.94  -3.41    -2.0000
iter:  17 14:36:58   -24.436260  -3.25  -3.99    -2.0000
iter:  18 14:37:51   -24.436258c -2.05  -4.48c   -2.0000
iter:  19 14:38:51   -24.435931c -1.05  -3.93    -2.0000
iter:  20 14:39:21   -24.436302c -2.38  -4.29c   -2.0000
iter:  21 14:39:52   -24.436322c -3.13  -4.21c   -2.0000
iter:  22 14:40:21   -24.436316c -2.50  -4.07c   -2.0000
iter:  23 14:40:52   -24.436303c -2.20  -3.97    -2.0000
iter:  24 14:41:23   -24.436319c -2.52  -4.18c   -2.0000
iter:  25 14:41:55   -24.436333c -4.08  -4.52c   -2.0000
iter:  26 14:42:25   -24.436334c -4.66  -5.01c   -2.0000
iter:  27 14:42:56   -24.436334c -3.90  -4.61c   -2.0000
iter:  28 14:43:26   -24.436328c -2.77  -4.70c   -2.0000
iter:  29 14:43:56   -24.436335c -4.43  -5.40c   -2.0000
iter:  30 14:44:26   -24.436335c -5.87  -5.56c   -2.0000
iter:  31 14:44:57   -24.436335c -4.81  -5.18c   -2.0000
iter:  32 14:45:26   -24.436335c -4.64  -5.33c   -2.0000
iter:  33 14:46:33   -24.436334c -3.78  -3.96    -2.0000
iter:  34 14:47:04   -24.436335c -6.19  -5.32c   -2.0000
iter:  35 14:47:34   -24.436335c -6.71  -5.82c   -2.0000
iter:  36 14:48:05   -24.436335c -5.45  -5.47c   -2.0000
iter:  37 14:48:35   -24.436335c -4.64  -5.65c   -2.0000
iter:  38 14:49:06   -24.436335c -6.23  -5.94c   -2.0000
iter:  39 14:49:36   -24.436335c -7.15  -6.43c   -2.0000
iter:  40 14:50:07   -24.436335c -6.27  -5.73c   -2.0000
iter:  41 14:50:37   -24.436335c -6.18  -6.03c   -2.0000
iter:  42 14:51:08   -24.436335c -5.29  -5.61c   -2.0000
iter:  43 14:51:39   -24.436335c -7.20  -6.07c   -2.0000
iter:  44 14:52:10   -24.436335c -6.56  -6.31c   -2.0000
iter:  45 14:52:41   -24.436335c -5.53  -5.70c   -2.0000
iter:  46 14:53:27   -24.436335c -4.96  -4.51c   -2.0000
iter:  47 14:53:58   -24.436335c -6.45  -5.46c   -2.0000
iter:  48 14:54:58   -24.436334c -4.06  -3.63    -2.0000
iter:  49 14:55:59   -24.436335c -5.27  -5.08c   -2.0000
iter:  50 14:56:30   -24.436335c -5.29  -4.90c   -2.0000
iter:  51 14:57:01   -24.436335c -4.54  -5.31c   -2.0000
iter:  52 14:57:31   -24.436335c -5.29  -5.94c   -2.0000
iter:  53 14:58:01   -24.436335c -5.58  -5.40c   -2.0000
iter:  54 14:58:30   -24.436335c -5.10  -5.29c   -2.0000
iter:  55 14:59:37   -24.436335c -4.63  -3.63    -2.0000
iter:  56 15:00:07   -24.436335c -4.38  -4.97c   -2.0000
iter:  57 15:01:06   -24.436335c -5.75  -4.19c   -2.0000
iter:  58 15:01:37   -24.436335c -5.26  -5.02c   -2.0000
iter:  59 15:02:06   -24.436335c -5.36  -5.24c   -2.0000
iter:  60 15:02:36   -24.436335c -5.78  -5.29c   -2.0000
iter:  61 15:03:43   -24.436335c -5.15  -3.90    -2.0000
iter:  62 15:04:12   -24.436335c -5.36  -5.37c   -2.0000
iter:  63 15:04:42   -24.436335c -4.81  -5.15c   -2.0000
iter:  64 15:05:33   -24.436335c -5.27  -4.53c   -2.0000
iter:  65 15:06:04   -24.436335c -5.75  -5.32c   -2.0000
iter:  66 15:07:12   -24.436335c -4.49  -3.62    -2.0000
iter:  67 15:08:04   -24.436335c -5.88  -4.55c   -2.0000
iter:  68 15:08:35   -24.436335c -5.06  -5.29c   -2.0000
iter:  69 15:09:41   -24.436335c -5.72  -4.81c   -2.0000
iter:  70 15:10:12   -24.436335c -5.46  -5.16c   -2.0000
iter:  71 15:11:04   -24.436334c -4.16  -4.46c   -2.0000
iter:  72 15:12:12   -24.436335c -4.39  -4.35c   -2.0000
iter:  73 15:13:04   -24.436333c -3.38  -4.62c   -2.0000
iter:  74 15:13:35   -24.436335c -4.84  -4.95c   -2.0000
iter:  75 15:14:32   -24.436335c -5.10  -4.02c   -2.0000
iter:  76 15:15:01   -24.436335c -4.29  -5.13c   -2.0000
iter:  77 15:15:31   -24.436335c -5.41  -5.17c   -2.0000
iter:  78 15:16:39   -24.436335c -5.23  -4.33c   -2.0000
iter:  79 15:17:09   -24.436335c -5.25  -5.05c   -2.0000
iter:  80 15:18:18   -24.436334c -3.73  -4.23c   -2.0000
iter:  81 15:19:14   -24.436334c -4.15  -4.16c   -2.0000
iter:  82 15:19:56   -24.436335c -5.15  -4.58c   -2.0000
iter:  83 15:20:18   -24.436335c -4.97  -5.22c   -2.0000
iter:  84 15:20:40   -24.436335c -5.82  -5.15c   -2.0000
iter:  85 15:21:03   -24.436335c -6.71  -5.46c   -2.0000
iter:  86 15:22:02   -24.436334c -4.25  -3.89    -2.0000
iter:  87 15:22:49   -24.436335c -4.74  -3.99    -2.0000
iter:  88 15:23:11   -24.436334c -3.83  -4.80c   -2.0000
iter:  89 15:23:34   -24.436335c -5.57  -5.11c   -2.0000
iter:  90 15:23:57   -24.436335c -5.87  -5.35c   -2.0000
iter:  91 15:25:08   -24.436334c -4.45  -3.87    -2.0000
iter:  92 15:26:02   -24.436335c -5.34  -3.69    -2.0000
iter:  93 15:26:24   -24.436335c -4.31  -4.75c   -2.0000
iter:  94 15:26:46   -24.436334c -4.03  -5.06c   -2.0000
iter:  95 15:27:39   -24.436335c -4.45  -4.12c   -2.0000
iter:  96 15:28:01   -24.436335c -5.23  -5.39c   -2.0000
iter:  97 15:28:24   -24.436335c -5.80  -5.61c   -2.0000
iter:  98 15:28:46   -24.436335c -5.91  -5.36c   -2.0000
iter:  99 15:29:38   -24.436335c -4.80  -3.60    -2.0000
iter: 100 15:30:29   -24.436335c -5.04  -4.08c   -2.0000
iter: 101 15:30:51   -24.436334c -4.15  -4.91c   -2.0000
iter: 102 15:31:14   -24.436335c -6.02  -5.36c   -2.0000
iter: 103 15:31:37   -24.436335c -5.94  -5.79c   -2.0000
iter: 104 15:32:23   -24.436335c -4.89  -4.70c   -2.0000
iter: 105 15:32:46   -24.436335c -6.21  -5.08c   -2.0000
iter: 106 15:33:39   -24.436334c -4.36  -3.96    -2.0000
iter: 107 15:34:01   -24.436334c -4.02  -5.12c   -2.0000
iter: 108 15:34:42   -24.436334c -5.20  -4.65c   -2.0000
iter: 109 15:35:05   -24.436334c -4.70  -5.40c   -2.0000
iter: 110 15:35:57   -24.436334c -4.34  -4.83c   -2.0000
iter: 111 15:36:20   -24.436335c -5.48  -4.74c   -2.0000
iter: 112 15:36:41   -24.436335c -5.52  -5.22c   -2.0000
iter: 113 15:37:04   -24.436335c -5.16  -5.39c   -2.0000
iter: 114 15:37:27   -24.436335c -5.84  -5.32c   -2.0000
iter: 115 15:37:48   -24.436335c -5.69  -5.10c   -2.0000
iter: 116 15:38:30   -24.436334c -3.96  -4.35c   -2.0000
iter: 117 15:38:52   -24.436335c -5.42  -4.94c   -2.0000
iter: 118 15:39:44   -24.436335c -5.65  -4.54c   -2.0000
iter: 119 15:40:36   -24.436333c -3.60  -4.04c   -2.0000
iter: 120 15:40:58   -24.436335c -4.96  -4.86c   -2.0000
iter: 121 15:41:21   -24.436335c -5.80  -5.08c   -2.0000
iter: 122 15:42:15   -24.436335c -5.23  -4.15c   -2.0000
iter: 123 15:42:37   -24.436335c -5.33  -5.40c   -2.0000
iter: 124 15:43:00   -24.436335c -5.31  -5.33c   -2.0000
iter: 125 15:43:22   -24.436335c -6.17  -5.61c   -2.0000
iter: 126 15:44:02   -24.436334c -6.10  -5.07c   -2.0000
iter: 127 15:44:25   -24.436335c -6.15  -5.25c   -2.0000
iter: 128 15:45:17   -24.436333c -3.67  -3.46    -2.0000
iter: 129 15:46:09   -24.436331c -3.16  -3.68    -2.0000
iter: 130 15:46:31   -24.436335c -5.99  -4.83c   -2.0000
iter: 131 15:47:12   -24.436334c -5.54  -4.97c   -2.0000
iter: 132 15:47:34   -24.436334c -5.18  -5.16c   -2.0000
iter: 133 15:48:21   -24.436334c -4.07  -4.05c   -2.0000
iter: 134 15:48:44   -24.436334c -4.13  -5.09c   -2.0000
iter: 135 15:49:06   -24.436334c -6.28  -5.32c   -2.0000
iter: 136 15:49:28   -24.436334c -7.54c -6.18c   -2.0000

Occupied states converged after 428 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:49:36  -14.991942     3.4e+00
iter:   2  15:49:46  -15.173905     7.4e+00
iter:   3  15:49:56  -15.258643     6.5e+00
iter:   4  15:50:00  -15.279800     1.2e+01
iter:   5  15:50:02  -15.080689     5.5e+02
iter:   6  15:50:05  -15.154286     2.4e+02
iter:   7  15:50:07  -15.216667     5.4e+01
iter:   8  15:50:10  -15.197990     1.5e+02
iter:   9  15:50:12  -15.260131     5.1e+01
iter:  10  15:50:15  -15.230036     1.2e+02
iter:  11  15:50:17  -15.255662     3.1e+01
iter:  12  15:50:20  -15.258743     3.1e+01
iter:  13  15:50:22  -15.255449     5.9e+01
iter:  14  15:50:25  -15.278826     6.5e+00
iter:  15  15:50:28  -15.283547     3.8e+00
iter:  16  15:50:31  -15.278207     2.1e+01
iter:  17  15:50:33  -15.264747     4.2e+01
iter:  18  15:50:36  -15.278638     6.3e+00
iter:  19  15:50:38  -15.279142     1.4e+01
iter:  20  15:50:41  -15.278250     2.1e+01
iter:  21  15:50:43  -15.185997     2.8e+02
iter:  22  15:50:46  -15.282879     6.6e+00
iter:  23  15:50:48  -15.285758     3.5e-01
iter:  24  15:50:51  -15.283850     7.1e+00
iter:  25  15:50:53  -15.282645     7.1e+00
iter:  26  15:50:56  -15.255531     7.3e+01
iter:  27  15:50:59  -15.285290     8.7e-01
iter:  28  15:51:02  -15.286075     1.4e-01
iter:  29  15:51:05  -15.286260     4.2e-01
iter:  30  15:51:07  -15.281402     1.4e+01
iter:  31  15:51:10  -15.285647     1.2e+00
iter:  32  15:51:12  -15.286093     5.4e-01
iter:  33  15:51:15  -15.285905     1.3e+00
iter:  34  15:51:17  -15.284575     5.4e+00
iter:  35  15:51:20  -15.286144     1.7e-01
iter:  36  15:51:22  -15.286056     2.9e-01
iter:  37  15:51:25  -15.285813     4.1e-01
iter:  38  15:51:28  -15.276438     2.8e+01
iter:  39  15:51:31  -15.285583     1.0e+00
iter:  40  15:51:33  -15.286112     3.0e-02
iter:  41  15:51:36  -15.286054     8.3e-01
iter:  42  15:51:38  -15.286019     8.4e-01
iter:  43  15:51:41  -15.285239     2.4e+00
iter:  44  15:51:43  -15.285777     7.4e-01
iter:  45  15:51:46  -15.286164     1.9e-01
iter:  46  15:51:48  -15.286215     1.5e-01
iter:  47  15:51:51  -15.285739     1.0e+00
iter:  48  15:51:53  -15.285147     1.3e+00
iter:  49  15:51:56  -15.285229     2.6e-01
iter:  50  15:51:58  -15.284966     1.6e+00
iter:  51  15:52:01  -15.275258     3.0e+01
iter:  52  15:52:04  -15.285743     2.7e-01
iter:  53  15:52:06  -15.286057     2.1e-02
iter:  54  15:52:09  -15.286104     4.0e-01
iter:  55  15:52:11  -15.284929     3.6e+00
iter:  56  15:52:14  -15.285647     4.9e-01
iter:  57  15:52:16  -15.285558     3.5e-01
iter:  58  15:52:19  -15.284169     4.5e+00
iter:  59  15:52:21  -15.285169     1.5e+00
iter:  60  15:52:24  -15.285731     3.2e-01
iter:  61  15:52:26  -15.285271     8.8e-01
iter:  62  15:52:29  -15.279313     1.7e+01
iter:  63  15:52:31  -15.284960     2.1e+00
iter:  64  15:52:34  -15.285876     1.5e-01
iter:  65  15:52:36  -15.285769     5.8e-01
iter:  66  15:52:39  -15.285880     8.3e-01
iter:  67  15:52:42  -15.281762     9.9e+00
iter:  68  15:52:44  -15.285772     1.5e-01
iter:  69  15:52:47  -15.285913     7.9e-02
iter:  70  15:52:50  -15.285506     1.3e+00
iter:  71  15:52:52  -15.284122     4.7e+00
iter:  72  15:52:55  -15.284961     7.7e-01
iter:  73  15:52:57  -15.285311     5.4e-01
iter:  74  15:53:00  -15.265278     5.4e+01
iter:  75  15:53:02  -15.285877     4.5e-01
iter:  76  15:53:05  -15.286084     9.1e-03
iter:  77  15:53:07  -15.286045     1.7e-01
iter:  78  15:53:10  -15.285806     8.9e-01
iter:  79  15:53:12  -15.284861     2.6e+00
iter:  80  15:53:15  -15.285614     4.2e-01
iter:  81  15:53:17  -15.285500     9.0e-01
iter:  82  15:53:20  -15.284521     3.4e+00
iter:  83  15:53:23  -15.279838     1.5e+01
iter:  84  15:53:25  -15.285310     6.4e-01
iter:  85  15:53:28  -15.285699     2.1e-01
iter:  86  15:53:30  -15.285155     2.1e+00
iter:  87  15:53:33  -15.285136     1.9e+00
iter:  88  15:53:35  -15.279336     1.7e+01
iter:  89  15:53:38  -15.285384     3.5e-01
iter:  90  15:53:40  -15.285658     5.1e-02
iter:  91  15:53:43  -15.285710     3.6e-01
iter:  92  15:53:45  -15.285424     8.3e-01
iter:  93  15:53:48  -15.279071     1.7e+01
iter:  94  15:53:50  -15.285043     3.3e-01
iter:  95  15:53:53  -15.285365     1.9e-01
iter:  96  15:53:56  -15.284943     1.7e+00
iter:  97  15:53:59  -15.284749     1.8e+00
iter:  98  15:54:01  -15.279031     1.4e+01
iter:  99  15:54:04  -15.283826     6.5e-01
iter: 100  15:54:06  -15.283797     2.6e+00
iter: 101  15:54:09  -15.281849     5.9e+00
iter: 102  15:54:11  -15.279272     9.7e+00
iter: 103  15:54:14  -15.276379     1.3e+01
iter: 104  15:54:16  -15.278323     2.9e+00
iter: 105  15:54:19  -15.278687     1.7e+00
iter: 106  15:54:21  -15.255811     6.3e+01
iter: 107  15:54:24  -15.267177     1.7e+01
iter: 108  15:54:26  -15.256743     2.3e+01
iter: 109  15:54:29  -15.246988     4.8e+01
iter: 110  15:54:31  -15.267166     1.2e+01
iter: 111  15:54:34  -15.273487     1.3e+01
iter: 112  15:54:37  -15.280858     1.4e+00
iter: 113  15:54:40  -15.282734     3.2e+00
iter: 114  15:54:42  -15.270076     3.7e+01
iter: 115  15:54:45  -15.282173     2.1e+00
iter: 116  15:54:47  -15.283030     3.8e-01
iter: 117  15:54:50  -15.281945     2.4e+00
iter: 118  15:54:52  -15.281715     4.7e+00
iter: 119  15:54:55  -15.278726     9.4e+00
iter: 120  15:54:57  -15.282320     5.8e-01
iter: 121  15:55:00  -15.281472     2.2e+00
iter: 122  15:55:02  -15.279727     6.3e+00
iter: 123  15:55:05  -15.271191     2.6e+01
iter: 124  15:55:07  -15.281579     4.3e-01
iter: 125  15:55:10  -15.281939     2.0e+00
iter: 126  15:55:13  -15.282392     1.7e+00
iter: 127  15:55:16  -15.278024     1.3e+01
iter: 128  15:55:18  -15.282682     5.4e-01
iter: 129  15:55:21  -15.282953     1.7e-01
iter: 130  15:55:23  -15.282447     1.3e+00
iter: 131  15:55:26  -15.282245     1.4e+00
iter: 132  15:55:28  -15.270674     3.5e+01
iter: 133  15:55:31  -15.281951     1.3e+00
iter: 134  15:55:33  -15.282609     1.2e-01
iter: 135  15:55:36  -15.282458     9.0e-01
iter: 136  15:55:38  -15.281962     2.4e+00
iter: 137  15:55:41  -15.281534     1.9e+00
iter: 138  15:55:44  -15.282411     1.8e-01
iter: 139  15:55:47  -15.282580     2.0e-01
iter: 140  15:55:49  -15.282580     3.1e-01
iter: 141  15:55:52  -15.273646     2.5e+01
iter: 142  15:55:54  -15.282098     1.5e+00
iter: 143  15:55:57  -15.282685     2.0e-02
iter: 144  15:55:59  -15.282319     8.9e-01
iter: 145  15:56:02  -15.282256     9.6e-01
iter: 146  15:56:04  -15.279249     9.6e+00
iter: 147  15:56:07  -15.282460     1.4e-01
iter: 148  15:56:09  -15.282560     1.9e-02
iter: 149  15:56:12  -15.282537     1.3e-01
iter: 150  15:56:14  -15.282304     5.2e-01
iter: 151  15:56:17  -15.280426     4.5e+00
iter: 152  15:56:19  -15.282184     6.7e-02
iter: 153  15:56:22  -15.282302     8.7e-02
iter: 154  15:56:24  -15.282207     4.2e-01
iter: 155  15:56:27  -15.280598     5.0e+00
iter: 156  15:56:29  -15.282138     2.2e-01
iter: 157  15:56:32  -15.282214     6.2e-02
iter: 158  15:56:34  -15.282014     4.9e-01
iter: 159  15:56:37  -15.281893     5.7e-01
iter: 160  15:56:39  -15.278862     8.0e+00
iter: 161  15:56:42  -15.281699     5.4e-02
iter: 162  15:56:44  -15.281811     8.8e-02
iter: 163  15:56:47  -15.281802     3.7e-01
iter: 164  15:56:50  -15.281219     1.9e+00
iter: 165  15:56:53  -15.281674     6.5e-02
iter: 166  15:56:55  -15.281652     7.9e-02
iter: 167  15:56:58  -15.281187     9.3e-01
iter: 168  15:57:00  -15.280091     3.3e+00
iter: 169  15:57:03  -15.281299     4.1e-01
iter: 170  15:57:05  -15.281426     2.1e-01
iter: 171  15:57:08  -15.281356     2.0e-01
iter: 172  15:57:10  -15.276369     1.4e+01
iter: 173  15:57:13  -15.281015     3.9e-01
iter: 174  15:57:15  -15.281220     7.1e-03
iter: 175  15:57:18  -15.281167     1.3e-01
iter: 176  15:57:20  -15.280826     9.5e-01
iter: 177  15:57:23  -15.281045     1.5e-01
iter: 178  15:57:25  -15.281066     3.8e-02
iter: 179  15:57:28  -15.281025     3.9e-02
iter: 180  15:57:31  -15.280652     1.0e+00
iter: 181  15:57:34  -15.280925     2.2e-01
iter: 182  15:57:36  -15.280971     3.8e-02
iter: 183  15:57:39  -15.280955     5.9e-02
iter: 184  15:57:41  -15.280882     2.3e-01
iter: 185  15:57:44  -15.280856     2.8e-01
iter: 186  15:57:46  -15.280929     6.4e-02
iter: 187  15:57:49  -15.280925     1.3e-02
iter: 188  15:57:51  -15.280838     2.4e-01
iter: 189  15:57:54  -15.280878     1.6e-01
iter: 190  15:57:56  -15.280900     9.5e-02
iter: 191  15:57:59  -15.280919     5.5e-02
iter: 192  15:58:01  -15.280717     5.9e-01
iter: 193  15:58:04  -15.280895     1.1e-01
iter: 194  15:58:06  -15.280942     8.4e-03
iter: 195  15:58:09  -15.280949     2.5e-03
iter: 196  15:58:12  -15.280945     1.3e-02
iter: 197  15:58:14  -15.280844     2.5e-01
iter: 198  15:58:17  -15.280893     9.6e-02
iter: 199  15:58:20  -15.280914     1.2e-02
iter: 200  15:58:22  -15.280912     1.6e-02
iter: 201  15:58:25  -15.280247     1.8e+00
iter: 202  15:58:27  -15.280887     6.5e-02
iter: 203  15:58:30  -15.280912     3.6e-04

Unoccupied orbitals converged after 203 iterations

Converged after 136 iterations.

Dipole moment: (-0.000000, 0.016814, 0.000007) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.188184)
   1 C  ( 0.000000,  0.000000, -0.188184)
   2 H  ( 0.000000,  0.000000,  0.002728)
   3 H  ( 0.000000,  0.000000,  0.002699)
   4 H  ( 0.000000,  0.000000,  0.002729)
   5 H  ( 0.000000,  0.000000,  0.002698)

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

Kinetic:        +33.266568
Potential:      -33.752937
External:        +0.000000
XC:             -24.038609
Entropy (-ST):   +0.000000
Local:           +0.088644
SIC:             +0.000000
--------------------------
Free energy:    -24.436334
Extrapolated:   -24.436334

Spin contamination: 0.019188 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.63639    1.00000    -23.58970    1.00000
    1    -17.49204    1.00000    -17.96731    1.00000
    2    -14.87587    1.00000    -15.20860    1.00000
    3    -13.85536    1.00000    -14.16732    1.00000
    4    -11.66550    1.00000    -11.90485    1.00000
    5     -9.85501    0.00000    -11.80532    1.00000
    6     -3.82032    0.00000     -5.43672    0.00000
    7     -1.24556    0.00000     -2.06918    0.00000
    8     -0.59505    0.00000     -1.59684    1.00000
    9     -0.49562    0.00000     -1.26223    0.00000
   10      0.11028    0.00000     -0.76778    0.00000
   11      0.25995    0.00000     -0.32709    0.00000
   12      0.59226    0.00000     -0.32659    0.00000
   13      0.61538    0.00000     -0.22347    0.00000
   14      0.63848    0.00000     -0.10611    0.00000
   15      0.65671    0.00000     -0.02535    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.388     0.388   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.926     0.018   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:                                0.173     0.173   0.0% |
 Hartree integrate/restrict:                 0.188     0.188   0.0% |
 Poisson:                                    0.768     0.081   0.0% |
  Communicate from 1D:                       0.100     0.100   0.0% |
  Communicate from 2D:                       0.114     0.114   0.0% |
  Communicate to 1D:                         0.089     0.089   0.0% |
  Communicate to 2D:                         0.165     0.165   0.0% |
  FFT 1D:                                    0.096     0.096   0.0% |
  FFT 2D:                                    0.123     0.123   0.0% |
 XC 3D grid:                                 2.765     2.765   0.0% |
 vbar:                                       0.012     0.012   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                6280.497    12.789   0.2% |
 Apply hamiltonian:                          0.390     0.390   0.0% |
 Direct Minimisation step:                6263.826   348.187   5.5% |-|
  Get Search Direction:                   2677.457  2677.457  42.5% |----------------|
  Gradient unoccupied orbitals:            133.255    50.437   0.8% |
   Apply hamiltonian:                       54.677    54.677   0.9% |
   Orthonormalize:                          28.141     0.086   0.0% |
    calc_s_matrix:                           6.051     6.051   0.1% |
    inverse-cholesky:                        2.732     2.732   0.0% |
    projections:                             0.041     0.041   0.0% |
    rotate_psi_s:                           19.231    19.231   0.3% |
  Inner loop:                             3066.997   147.532   2.3% ||
   Energy and gradients:                   843.389     9.924   0.2% |
    Unitary gradients:                      96.548    96.548   1.5% ||
    e/g grid calculations:                 736.916    17.281   0.3% |
     Apply hamiltonian:                    719.636   719.636  11.4% |----|
   Unitary matrix:                           0.381     0.381   0.0% |
   Update Kohn-Sham energy:               2075.695     0.033   0.0% |
    Density:                               177.528     0.015   0.0% |
     Atomic density matrices:               33.378    33.378   0.5% |
     Mix:                                  119.015   119.015   1.9% ||
     Multipole moments:                      7.799     7.799   0.1% |
     Pseudo density:                        17.321    17.310   0.3% |
      Symmetrize density:                    0.011     0.011   0.0% |
    Hamiltonian:                          1898.134     1.479   0.0% |
     Atomic:                                 0.277     0.275   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.211     0.211   0.0% |
     Communicate:                           66.979    66.979   1.1% |
     Hartree integrate/restrict:            57.110    57.110   0.9% |
     New Kinetic Energy:                   282.354   282.354   4.5% |-|
     Poisson:                              289.644    16.750   0.3% |
      Communicate from 1D:                  49.095    49.095   0.8% |
      Communicate from 2D:                  45.315    45.315   0.7% |
      Communicate to 1D:                    43.643    43.643   0.7% |
      Communicate to 2D:                    60.963    60.963   1.0% |
      FFT 1D:                               30.005    30.005   0.5% |
      FFT 2D:                               43.872    43.872   0.7% |
     XC 3D grid:                          1196.259  1196.259  19.0% |-------|
     vbar:                                   3.821     3.821   0.1% |
  Orthonormalize:                           37.931     0.078   0.0% |
   calc_s_matrix:                            6.136     6.136   0.1% |
   inverse-cholesky:                        15.403    15.403   0.2% |
   projections:                              0.037     0.037   0.0% |
   rotate_psi_s:                            16.277    16.277   0.3% |
 Inner loop:                                 3.125     0.486   0.0% |
  Energy and gradients:                      0.511     0.028   0.0% |
   Unitary gradients:                        0.054     0.054   0.0% |
   e/g grid calculations:                    0.429     0.026   0.0% |
    Apply hamiltonian:                       0.403     0.403   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   2.127     0.000   0.0% |
   Density:                                  0.120     0.000   0.0% |
    Atomic density matrices:                 0.014     0.014   0.0% |
    Mix:                                     0.076     0.076   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.029     0.029   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              2.007     0.005   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:                             0.063     0.063   0.0% |
    Hartree integrate/restrict:              0.074     0.074   0.0% |
    New Kinetic Energy:                      0.136     0.136   0.0% |
    Poisson:                                 0.394     0.014   0.0% |
     Communicate from 1D:                    0.077     0.077   0.0% |
     Communicate from 2D:                    0.061     0.061   0.0% |
     Communicate to 1D:                      0.040     0.040   0.0% |
     Communicate to 2D:                      0.075     0.075   0.0% |
     FFT 1D:                                 0.062     0.062   0.0% |
     FFT 2D:                                 0.065     0.065   0.0% |
    XC 3D grid:                              1.325     1.325   0.0% |
    vbar:                                    0.011     0.011   0.0% |
 Orthonormalize:                             0.367     0.000   0.0% |
  Orthonormalize:                            0.367     0.000   0.0% |
   calc_s_matrix:                            0.049     0.049   0.0% |
   inverse-cholesky:                         0.132     0.132   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.186     0.186   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      16.271    16.271   0.3% |
-------------------------------------------------------------------
Total:                                              6301.084 100.0%

Memory usage: 2.03 GiB
Date: Thu Aug 17 15:58:38 2023
