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

User:   aes38@compute-55
Date:   Thu Aug 17 14:13:42 2023
Arch:   x86_64
Pid:    491558
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/startfd/thirdext
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: 337.58 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: 424.70 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 14:17:03   -23.923445  +0.15  -3.49    -2.0000
iter:   2 14:18:25   -24.277644  -0.67  -5.12c   -2.0000
iter:   3 14:19:34   -24.306752  -1.04  -4.41c   -2.0000
iter:   4 14:20:43   -24.329664  -0.97  -4.32c   -2.0000
iter:   5 14:21:59   -24.316743  +0.22  -4.37c   -2.0000
iter:   6 14:22:59   -24.349578  +0.15  -3.93    -2.0000
iter:   7 14:24:06   -24.355042  +0.20  -3.77    -2.0000
iter:   8 14:24:59   -24.360478  -0.23  -4.16c   -2.0000
iter:   9 14:26:00   -24.362938  -0.81  -4.13c   -2.0000
iter:  10 14:26:52   -24.363843c -1.36  -3.96    -2.0000
iter:  11 14:27:54   -24.362896c -0.53  -4.35c   -2.0000
iter:  12 14:28:47   -24.364133c -1.45  -4.77c   -2.0000
iter:  13 14:29:39   -24.364324c -1.91  -4.21c   -2.0000
iter:  14 14:30:23   -24.364251c -1.34  -3.53    -2.0000
iter:  15 14:31:09   -24.364365c -1.57  -4.65c   -2.0000
iter:  16 14:31:54   -24.364465c -2.13  -3.91    -2.0000
iter:  17 14:32:40   -24.364504c -2.64  -4.76c   -2.0000
iter:  18 14:33:34   -24.364462c -1.82  -5.31c   -2.0000
iter:  19 14:34:05   -24.364526c -2.63  -4.12c   -2.0000
iter:  20 14:34:50   -24.364535c -3.05  -4.10c   -2.0000
iter:  21 14:35:20   -24.364540c -3.83  -4.29c   -2.0000
iter:  22 14:35:49   -24.364526c -2.39  -4.10c   -2.0000
iter:  23 14:36:19   -24.364537c -2.77  -4.28c   -2.0000
iter:  24 14:36:49   -24.364543c -3.43  -4.69c   -2.0000
iter:  25 14:37:19   -24.364544c -3.50  -4.39c   -2.0000
iter:  26 14:37:50   -24.364546c -3.69  -4.34c   -2.0000
iter:  27 14:38:21   -24.364509c -2.06  -4.10c   -2.0000
iter:  28 14:38:53   -24.364547c -4.25  -4.64c   -2.0000
iter:  29 14:39:24   -24.364548c -5.60  -5.34c   -2.0000
iter:  30 14:39:55   -24.364548c -4.32  -4.85c   -2.0000
iter:  31 14:40:27   -24.364547c -3.53  -4.94c   -2.0000
iter:  32 14:40:58   -24.364548c -4.70  -5.57c   -2.0000
iter:  33 14:41:29   -24.364548c -6.10  -5.47c   -2.0000
iter:  34 14:42:48   -24.364548c -4.89  -5.26c   -2.0000
iter:  35 14:43:41   -24.364544c -3.04  -4.48c   -2.0000
iter:  36 14:44:42   -24.364547c -3.52  -3.77    -2.0000
iter:  37 14:45:12   -24.364507c -2.02  -4.46c   -2.0000
iter:  38 14:45:44   -24.364549c -5.28  -4.50c   -2.0000
iter:  39 14:46:16   -24.364549c -4.68  -5.34c   -2.0000
iter:  40 14:46:46   -24.364549c -4.10  -4.45c   -2.0000
iter:  41 14:48:03   -24.364542c -2.68  -5.17c   -2.0000
iter:  42 14:50:31   -17.852133  +3.19  -4.37c   -2.0000
iter:  43 14:53:00   -24.347636  +0.62  -3.44    -2.0000
iter:  44 14:55:28   -23.788871  +2.13  -4.19c   -2.0000
iter:  45 14:57:45   -24.359246  +0.10  -4.31c   -2.0000
iter:  46 14:59:42   -24.361142  -0.08  -3.98    -2.0000
iter:  47 15:01:17   -24.364533c -2.69  -3.87    -2.0000
iter:  48 15:02:18   -24.364527c -2.37  -4.88c   -2.0000
iter:  49 15:04:12   -24.364547c -2.47  -4.82c   -2.0000
iter:  50 15:06:06   -24.364497c -2.14  -3.68    -2.0000
iter:  51 15:09:13   -24.363356c -1.30  -3.98    -2.0000
iter:  52 15:11:13   -24.364306c -2.06  -4.69c   -2.0000
iter:  53 15:15:35   -24.362645c -1.11  -3.91    -2.0000
iter:  54 15:17:24   -24.363931c -2.03  -3.57    -2.0000
iter:  55 15:19:41   -24.358842c -0.40  -4.26c   -2.0000
iter:  56 15:21:20   -24.363561c -1.99  -4.39c   -2.0000
iter:  57 15:23:29   -24.354162  +0.01  -4.77c   -2.0000
iter:  58 15:25:06   -24.363233  -1.84  -4.59c   -2.0000
iter:  59 15:27:27   -24.346312  +0.38  -4.38c   -2.0000
iter:  60 15:29:07   -24.362842  -1.35  -4.19c   -2.0000
iter:  61 15:31:27   -24.343137  +0.44  -2.93    -2.0000
iter:  62 15:33:08   -24.362707  -1.16  -4.04c   -2.0000
iter:  63 15:35:25   -24.343287  +0.40  -2.59    -2.0000
iter:  64 15:37:05   -24.362858  -1.23  -4.07c   -2.0000
iter:  65 15:39:37   -24.345593  +0.29  -4.19c   -2.0000
iter:  66 15:41:22   -24.362638  -1.29  -3.92    -2.0000
iter:  67 15:43:30   -24.342576  +0.21  -4.17c   -2.0000
iter:  68 15:45:08   -24.361407  -0.76  -4.70c   -2.0000
iter:  69 15:47:18   -24.271089  +1.26  -4.58c   -2.0000
iter:  70 15:49:17   -24.357421  +0.03  -4.51c   -2.0000
iter:  71 15:51:29   -24.342805  +0.37  -4.29c   -2.0000
iter:  72 15:53:16   -24.362684  -0.77  -4.19c   -2.0000
iter:  73 15:55:24   -24.323430  +0.83  -4.76c   -2.0000
iter:  74 15:57:08   -24.362524  -0.76  -4.30c   -2.0000
iter:  75 15:59:30   -24.354935  -0.19  -4.45c   -2.0000
iter:  76 16:01:06   -24.363301  -1.21  -3.92    -2.0000
iter:  77 16:03:33   -24.328514  +0.83  -3.66    -2.0000
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iter: 576 23:29:19   -24.328055c -5.33  -3.90    -2.0000
iter: 577 23:29:48   -24.328055c -4.10  -3.72    -2.0000
iter: 578 23:30:22   -24.328055c -5.17  -2.89    -2.0000
iter: 579 23:30:45   -24.328055c -5.64  -5.70c   -2.0000
iter: 580 23:31:19   -24.328055c -4.99  -3.32    -2.0000
iter: 581 23:31:48   -24.328055c -5.08  -3.96    -2.0000
iter: 582 23:32:23   -24.328051c -3.28  -2.96    -2.0000
iter: 583 23:32:57   -24.328055c -4.27  -2.94    -2.0000
iter: 584 23:33:30   -24.328054c -3.81  -2.86    -2.0000
iter: 585 23:34:04   -24.328055c -5.19  -3.17    -2.0000
iter: 586 23:34:27   -24.328055c -4.96  -5.40c   -2.0000
iter: 587 23:34:51   -24.328055c -5.02  -5.12c   -2.0000
iter: 588 23:35:26   -24.328055c -4.89  -3.56    -2.0000
iter: 589 23:35:48   -24.328055c -5.60  -5.34c   -2.0000
iter: 590 23:36:12   -24.328055c -4.69  -4.96c   -2.0000
iter: 591 23:36:34   -24.328054c -4.23  -5.51c   -2.0000
iter: 592 23:36:57   -24.328055c -5.55  -5.69c   -2.0000
iter: 593 23:37:19   -24.328055c -6.76  -6.11c   -2.0000
iter: 594 23:37:42   -24.328055c -5.41  -5.40c   -2.0000
iter: 595 23:38:04   -24.328055c -5.35  -5.59c   -2.0000
iter: 596 23:38:39   -24.328054c -4.32  -3.38    -2.0000
iter: 597 23:39:01   -24.328055c -5.26  -5.28c   -2.0000
iter: 598 23:39:35   -24.328054c -4.33  -3.15    -2.0000
iter: 599 23:40:09   -24.328053c -3.53  -3.25    -2.0000
iter: 600 23:40:44   -24.328054c -4.16  -3.46    -2.0000
iter: 601 23:41:06   -24.328055c -4.86  -5.51c   -2.0000
iter: 602 23:41:29   -24.328055c -5.95  -4.91c   -2.0000
iter: 603 23:41:51   -24.328055c -4.55  -5.25c   -2.0000
iter: 604 23:42:14   -24.328055c -5.92  -5.43c   -2.0000
iter: 605 23:42:36   -24.328055c -6.13  -6.02c   -2.0000
iter: 606 23:42:59   -24.328055c -5.14  -5.58c   -2.0000
iter: 607 23:43:22   -24.328055c -5.00  -5.48c   -2.0000
iter: 608 23:43:44   -24.328055c -4.42  -5.26c   -2.0000
iter: 609 23:44:07   -24.328055c -5.85  -5.86c   -2.0000
iter: 610 23:44:29   -24.328055c -5.49  -5.78c   -2.0000
iter: 611 23:44:53   -24.328055c -5.24  -5.62c   -2.0000
iter: 612 23:45:15   -24.328055c -4.77  -5.30c   -2.0000
iter: 613 23:45:38   -24.328055c -5.77  -5.10c   -2.0000
iter: 614 23:46:13   -24.328054c -4.77  -3.26    -2.0000
iter: 615 23:46:35   -24.328055c -4.77  -5.05c   -2.0000
iter: 616 23:47:10   -24.328055c -5.11  -3.38    -2.0000
iter: 617 23:47:31   -24.328055c -4.50  -4.90c   -2.0000
iter: 618 23:47:54   -24.328055c -4.82  -5.07c   -2.0000
iter: 619 23:48:17   -24.328055c -5.79  -5.96c   -2.0000
iter: 620 23:48:41   -24.328055c -5.55  -5.90c   -2.0000
iter: 621 23:49:04   -24.328055c -4.98  -5.40c   -2.0000
iter: 622 23:49:39   -24.328055c -4.64  -3.67    -2.0000
iter: 623 23:50:01   -24.328055c -4.83  -5.50c   -2.0000
iter: 624 23:50:24   -24.328055c -4.68  -5.21c   -2.0000
iter: 625 23:50:58   -24.328055c -4.70  -3.50    -2.0000
iter: 626 23:51:21   -24.328055c -4.83  -5.03c   -2.0000
iter: 627 23:51:56   -24.328055c -5.93  -3.46    -2.0000
iter: 628 23:52:20   -24.328055c -5.09  -4.88c   -2.0000
iter: 629 23:52:56   -24.328053c -3.55  -3.26    -2.0000
iter: 630 23:53:31   -24.328055c -5.15  -3.41    -2.0000
iter: 631 23:53:54   -24.328055c -5.15  -5.70c   -2.0000
iter: 632 23:54:17   -24.328055c -6.31  -6.51c   -2.0000
iter: 633 23:54:39   -24.328055c -6.70  -6.20c   -2.0000
iter: 634 23:55:02   -24.328055c -6.21  -6.10c   -2.0000
iter: 635 23:55:25   -24.328055c -6.00  -5.99c   -2.0000
iter: 636 23:55:48   -24.328055c -5.37  -5.68c   -2.0000
iter: 637 23:56:10   -24.328055c -7.10  -6.24c   -2.0000
iter: 638 23:56:33   -24.328055c -6.62  -6.16c   -2.0000
iter: 639 23:56:55   -24.328055c -6.36  -6.06c   -2.0000
iter: 640 23:57:18   -24.328055c -5.50  -5.77c   -2.0000
iter: 641 23:57:41   -24.328055c -6.71  -5.87c   -2.0000
iter: 642 23:58:04   -24.328055c -6.34  -5.72c   -2.0000
iter: 643 23:58:33   -24.328055c -5.01  -4.54c   -2.0000
iter: 644 23:58:56   -24.328055c -5.31  -5.34c   -2.0000
iter: 645 23:59:31   -24.328055c -4.77  -3.69    -2.0000
iter: 646 23:59:53   -24.328055c -5.84  -5.68c   -2.0000
iter: 647 00:00:27   -24.328055c -4.79  -3.65    -2.0000
iter: 648 00:00:56   -24.328055c -4.97  -4.20c   -2.0000
iter: 649 00:01:31   -24.328055c -4.97  -3.25    -2.0000
iter: 650 00:02:05   -24.328054c -4.28  -3.78    -2.0000
iter: 651 00:02:39   -24.328051c -3.06  -3.35    -2.0000
iter: 652 00:03:13   -24.328055c -6.49  -3.40    -2.0000
iter: 653 00:03:36   -24.328055c -6.96  -5.74c   -2.0000
iter: 654 00:03:59   -24.328055c -5.15  -5.23c   -2.0000
iter: 655 00:04:21   -24.328055c -5.27  -5.70c   -2.0000
iter: 656 00:04:45   -24.328055c -6.00  -6.00c   -2.0000
iter: 657 00:05:07   -24.328055c -8.04c -5.99c   -2.0000

Occupied states converged after 1271 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  00:05:15  -11.925545     4.2e+00
iter:   2  00:05:25  -11.947010     1.8e+01
iter:   3  00:05:35  -11.945931     6.0e+01
iter:   4  00:05:46  -11.864467     1.0e+02
iter:   5  00:05:56  -11.720101     1.6e+02
iter:   6  00:06:06  -11.538952     1.6e+02
iter:   7  00:06:16  -11.728171     1.5e+02
iter:   8  00:06:26  -11.874431     1.3e+02
iter:   9  00:06:36  -11.977129     1.2e+01
iter:  10  00:06:46  -11.920960     1.0e+01
iter:  11  00:06:56  -11.942677     9.0e+01
iter:  12  00:07:06  -11.899503     1.1e+02
iter:  13  00:07:17  -11.767766     3.7e+02
iter:  14  00:07:27  -11.904807     4.7e+01
iter:  15  00:07:38  -11.882816     9.2e+01
iter:  16  00:07:48  -11.937389     6.9e+01
iter:  17  00:07:58  -11.953051     1.1e+02
iter:  18  00:08:08  -11.890927     1.1e+02
iter:  19  00:08:18  -11.965085     9.3e+01
iter:  20  00:08:28  -11.882760     2.4e+02
iter:  21  00:08:38  -11.990746     5.0e+01
iter:  22  00:08:49  -11.979218     5.3e+01
iter:  23  00:08:59  -11.946164     6.0e+01
iter:  24  00:09:09  -11.953609     7.2e+01
iter:  25  00:09:19  -11.954394     2.0e+01
iter:  26  00:09:29  -11.964080     8.4e+00
iter:  27  00:09:40  -11.993085     1.8e+00
iter:  28  00:09:50  -12.012479     6.3e+00
iter:  29  00:10:00  -12.010120     1.2e+01
iter:  30  00:10:10  -11.965794     1.7e+01
iter:  31  00:10:21  -12.004773     7.2e+00
iter:  32  00:10:31  -12.024554     2.2e+00
iter:  33  00:10:41  -12.018921     1.5e+01
iter:  34  00:10:51  -12.021702     5.2e+00
iter:  35  00:11:01  -12.027677     1.1e+00
iter:  36  00:11:12  -12.030265     3.7e-01
iter:  37  00:11:22  -12.030150     5.5e-01
iter:  38  00:11:32  -12.025552     7.5e+00
iter:  39  00:11:42  -12.024841     1.2e+01
iter:  40  00:11:52  -12.029385     7.0e-01
iter:  41  00:12:02  -12.028152     1.9e+00
iter:  42  00:12:12  -12.028626     2.7e+00
iter:  43  00:12:22  -12.024505     9.3e+00
iter:  44  00:12:33  -12.030152     3.0e-01
iter:  45  00:12:43  -12.030456     6.9e-02
iter:  46  00:12:53  -12.030507     1.1e-01
iter:  47  00:13:03  -12.030478     1.0e-01
iter:  48  00:13:13  -12.022575     1.9e+01
iter:  49  00:13:24  -12.030043     7.6e-01
iter:  50  00:13:34  -12.030325     6.2e-02
iter:  51  00:13:44  -12.030052     3.8e-01
iter:  52  00:13:54  -12.029890     3.9e-01
iter:  53  00:14:04  -12.028895     1.2e+00
iter:  54  00:14:14  -12.029635     4.7e-01
iter:  55  00:14:25  -12.029854     9.9e-02
iter:  56  00:14:35  -12.029881     3.2e-02
iter:  57  00:14:45  -12.029830     1.1e-01
iter:  58  00:14:55  -12.029613     6.7e-01
iter:  59  00:15:05  -12.029807     8.6e-02
iter:  60  00:15:16  -12.029813     7.6e-03
iter:  61  00:15:26  -12.029738     5.8e-02
iter:  62  00:15:36  -12.029699     8.6e-02
iter:  63  00:15:46  -12.029447     5.7e-01
iter:  64  00:15:56  -12.029666     5.9e-03
iter:  65  00:16:07  -12.029669     2.1e-02
iter:  66  00:16:17  -12.029581     1.3e-01
iter:  67  00:16:27  -12.029434     2.8e-01
iter:  68  00:16:37  -12.028426     2.4e+00
iter:  69  00:16:48  -12.029274     9.5e-02
iter:  70  00:16:58  -12.029343     2.5e-02
iter:  71  00:17:08  -12.029130     3.1e-01
iter:  72  00:17:18  -12.028728     5.0e-01
iter:  73  00:17:28  -12.027662     7.0e-01
iter:  74  00:17:39  -12.024953     8.3e-01
iter:  75  00:17:49  -12.022310     5.1e-01
iter:  76  00:17:59  -12.019495     5.7e-01
iter:  77  00:18:09  -12.016781     1.1e+00
iter:  78  00:18:19  -12.014238     1.1e+00
iter:  79  00:18:29  -12.012407     2.0e+00
iter:  80  00:18:40  -12.010807     2.2e+00
iter:  81  00:18:50  -12.006917     1.5e+01
iter:  82  00:19:00  -12.007090     9.8e+00
iter:  83  00:19:10  -12.010512     8.3e-01
iter:  84  00:19:21  -12.010984     9.8e-01
iter:  85  00:19:31  -12.012929     1.1e-01
iter:  86  00:19:41  -12.014625     6.1e-01
iter:  87  00:19:51  -12.011726     1.4e+01
iter:  88  00:20:01  -12.016156     1.9e-01
iter:  89  00:20:11  -12.015963     1.8e-02
iter:  90  00:20:21  -12.015306     3.5e-01
iter:  91  00:20:31  -12.011903     1.8e+00
iter:  92  00:20:42  -11.996026     4.1e+01
iter:  93  00:20:52  -12.006643     6.5e+00
iter:  94  00:21:02  -12.010557     1.1e+00
iter:  95  00:21:12  -12.010654     2.9e-01
iter:  96  00:21:22  -12.009840     9.7e-01
iter:  97  00:21:33  -12.007460     6.2e+00
iter:  98  00:21:43  -12.009898     4.1e-01
iter:  99  00:21:53  -12.010250     4.2e-02
iter: 100  00:22:03  -12.010022     1.0e+00
iter: 101  00:22:14  -12.009606     1.3e+00
iter: 102  00:22:24  -12.006216     8.4e+00
iter: 103  00:22:34  -12.008859     4.2e-01
iter: 104  00:22:45  -12.009142     4.9e-02
iter: 105  00:22:55  -12.008745     3.7e-01
iter: 106  00:23:05  -12.008006     2.2e-01
iter: 107  00:23:15  -12.002353     1.1e+01
iter: 108  00:23:26  -12.006244     7.9e-01
iter: 109  00:23:36  -12.006491     3.7e-01
iter: 110  00:23:46  -12.004828     2.3e+00
iter: 111  00:23:57  -12.002312     3.1e+00
iter: 112  00:24:07  -11.992679     1.6e+01
iter: 113  00:24:17  -11.997479     1.1e+00
iter: 114  00:24:27  -12.000145     5.0e-01
iter: 115  00:24:37  -11.999274     3.4e-01
iter: 116  00:24:47  -11.993412     4.3e+00
iter: 117  00:24:57  -11.987054     8.0e+00
iter: 118  00:25:07  -11.988387     3.5e-01
iter: 119  00:25:18  -11.984836     9.2e+00
iter: 120  00:25:27  -11.980301     9.4e+00
iter: 121  00:25:37  -11.972795     1.3e+01
iter: 122  00:25:47  -11.964503     8.2e+00
iter: 123  00:25:58  -11.951865     2.8e+01
iter: 124  00:26:08  -11.956619     7.2e+00
iter: 125  00:26:18  -11.968894     1.7e+00
iter: 126  00:26:29  -11.962360     1.8e-01
iter: 127  00:26:39  -11.947801     3.6e+00
iter: 128  00:26:49  -11.934650     7.6e-01
iter: 129  00:26:59  -11.930147     1.9e-01
iter: 130  00:27:09  -11.932483     1.3e-01
iter: 131  00:27:19  -11.930390     7.2e-01
iter: 132  00:27:29  -11.927496     3.9e+00
iter: 133  00:27:40  -11.926508     8.4e-02
iter: 134  00:27:50  -11.923929     9.3e-01
iter: 135  00:28:00  -11.919552     1.7e+00
iter: 136  00:28:10  -11.918299     5.1e-02
iter: 137  00:28:20  -11.918476     4.8e-02
iter: 138  00:28:31  -11.915740     2.5e+00
iter: 139  00:28:41  -11.909666     1.3e+01
iter: 140  00:28:51  -11.915228     7.4e-02
iter: 141  00:29:01  -11.915193     2.8e-03
iter: 142  00:29:12  -11.913924     7.3e-01
iter: 143  00:29:22  -11.912640     5.1e-01
iter: 144  00:29:32  -11.909438     2.0e+00
iter: 145  00:29:42  -11.910746     1.3e-02
iter: 146  00:29:52  -11.910808     1.4e-02
iter: 147  00:30:02  -11.910181     7.5e-02
iter: 148  00:30:12  -11.909385     1.5e-01
iter: 149  00:30:22  -11.906795     2.2e+00
iter: 150  00:30:33  -11.907947     4.3e-02
iter: 151  00:30:43  -11.907974     2.4e-03
iter: 152  00:30:54  -11.907440     7.3e-02
iter: 153  00:31:04  -11.906750     2.0e-01
iter: 154  00:31:14  -11.905272     2.6e-01
iter: 155  00:31:25  -11.905602     5.8e-03
iter: 156  00:31:34  -11.905650     2.1e-03
iter: 157  00:31:45  -11.905327     1.2e-02
iter: 158  00:31:55  -11.904869     7.6e-02
iter: 159  00:32:05  -11.904382     4.3e-03
iter: 160  00:32:15  -11.904363     2.3e-03
iter: 161  00:32:26  -11.904120     9.6e-02
iter: 162  00:32:36  -11.903852     9.0e-02
iter: 163  00:32:46  -11.903859     1.5e-02
iter: 164  00:32:57  -11.903679     7.2e-03
iter: 165  00:33:07  -11.903474     1.0e-02
iter: 166  00:33:17  -11.903007     2.5e-02
iter: 167  00:33:27  -11.903074     1.3e-03
iter: 168  00:33:38  -11.903082     3.3e-04

Unoccupied orbitals converged after 168 iterations

Converged after 657 iterations.

Dipole moment: (-0.002336, 0.002709, -0.014978) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.185893)
   1 C  ( 0.000000,  0.000000, -0.185973)
   2 H  ( 0.000000,  0.000000,  0.003110)
   3 H  ( 0.000000,  0.000000,  0.002778)
   4 H  ( 0.000000,  0.000000,  0.002634)
   5 H  ( 0.000000,  0.000000,  0.003073)

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

Kinetic:        +34.286812
Potential:      -34.823220
External:        +0.000000
XC:             -23.880030
Entropy (-ST):   +0.000000
Local:           +0.088602
SIC:             +0.000000
--------------------------
Free energy:    -24.327837
Extrapolated:   -24.327837

Spin contamination: 0.018925 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.81297    1.00000    -23.74047    1.00000
    1    -17.52800    1.00000    -18.02941    1.00000
    2    -15.04475    1.00000    -15.33953    1.00000
    3    -13.91867    1.00000    -14.24521    1.00000
    4    -11.77979    1.00000    -12.00407    1.00000
    5     -9.96369    0.00000    -11.93888    1.00000
    6     -3.86909    0.00000     -5.18086    0.00000
    7     -1.33273    0.00000     -2.06958    0.00000
    8     -0.70976    0.00000     -1.52954    1.00000
    9     -0.51535    0.00000     -1.52862    0.00000
   10      0.06933    0.00000     -0.80405    0.00000
   11      0.28959    0.00000     -0.55642    0.00000
   12      0.58130    0.00000     -0.41052    0.00000
   13      0.60910    0.00000     -0.19941    0.00000
   14      0.61228    0.00000     -0.18063    0.00000
   15      0.64289    0.00000     -0.08738    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.408     0.408   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.085     0.004   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:                                0.175     0.175   0.0% |
 Hartree integrate/restrict:                 0.224     0.224   0.0% |
 Poisson:                                    0.765     0.059   0.0% |
  Communicate from 1D:                       0.131     0.131   0.0% |
  Communicate from 2D:                       0.106     0.106   0.0% |
  Communicate to 1D:                         0.111     0.111   0.0% |
  Communicate to 2D:                         0.144     0.144   0.0% |
  FFT 1D:                                    0.094     0.094   0.0% |
  FFT 2D:                                    0.121     0.121   0.0% |
 XC 3D grid:                                 2.889     2.889   0.0% |
 vbar:                                       0.027     0.027   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               37239.658    80.731   0.2% |
 Apply hamiltonian:                          1.403     1.403   0.0% |
 Direct Minimisation step:               36991.883  1818.914   4.9% |-|
  Get Search Direction:                  12796.669 12796.669  34.3% |-------------|
  Gradient unoccupied orbitals:            253.932    71.867   0.2% |
   Apply hamiltonian:                      141.907   141.907   0.4% |
   Orthonormalize:                          40.157     0.074   0.0% |
    calc_s_matrix:                           6.751     6.751   0.0% |
    inverse-cholesky:                       15.479    15.479   0.0% |
    projections:                             0.037     0.037   0.0% |
    rotate_psi_s:                           17.816    17.816   0.0% |
  Inner loop:                            21936.480   969.259   2.6% ||
   Energy and gradients:                  6119.982    72.862   0.2% |
    Unitary gradients:                     674.216   674.216   1.8% ||
    e/g grid calculations:                5372.904   129.122   0.3% |
     Apply hamiltonian:                   5243.781  5243.781  14.1% |-----|
   Unitary matrix:                           2.315     2.315   0.0% |
   Update Kohn-Sham energy:              14844.924     0.277   0.0% |
    Density:                              1243.628     0.126   0.0% |
     Atomic density matrices:              212.776   212.776   0.6% |
     Mix:                                  851.528   851.528   2.3% ||
     Multipole moments:                     56.661    56.661   0.2% |
     Pseudo density:                       122.538   122.409   0.3% |
      Symmetrize density:                    0.129     0.129   0.0% |
    Hamiltonian:                         13601.019     9.974   0.0% |
     Atomic:                                 1.513     1.478   0.0% |
      XC Correction:                         0.035     0.035   0.0% |
     Calculate atomic Hamiltonians:          1.276     1.276   0.0% |
     Communicate:                          468.413   468.413   1.3% ||
     Hartree integrate/restrict:           411.094   411.094   1.1% |
     New Kinetic Energy:                  2030.338  2030.338   5.4% |-|
     Poisson:                             2046.254   117.054   0.3% |
      Communicate from 1D:                 334.537   334.537   0.9% |
      Communicate from 2D:                 306.800   306.800   0.8% |
      Communicate to 1D:                   317.115   317.115   0.9% |
      Communicate to 2D:                   419.776   419.776   1.1% |
      FFT 1D:                              223.894   223.894   0.6% |
      FFT 2D:                              327.079   327.079   0.9% |
     XC 3D grid:                          8602.409  8602.409  23.1% |--------|
     vbar:                                  29.749    29.749   0.1% |
  Orthonormalize:                          185.888     0.367   0.0% |
   calc_s_matrix:                           32.253    32.253   0.1% |
   inverse-cholesky:                        72.768    72.768   0.2% |
   projections:                              0.156     0.156   0.0% |
   rotate_psi_s:                            80.343    80.343   0.2% |
 Inner loop:                                58.986     2.509   0.0% |
  Energy and gradients:                     16.059     0.586   0.0% |
   Unitary gradients:                        1.924     1.924   0.0% |
   e/g grid calculations:                   13.549     0.350   0.0% |
    Apply hamiltonian:                      13.199    13.199   0.0% |
  Unitary matrix:                            0.004     0.004   0.0% |
  Update Kohn-Sham energy:                  40.414     0.000   0.0% |
   Density:                                  3.373     0.000   0.0% |
    Atomic density matrices:                 0.670     0.670   0.0% |
    Mix:                                     2.275     2.275   0.0% |
    Multipole moments:                       0.123     0.123   0.0% |
    Pseudo density:                          0.305     0.304   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             37.041     0.047   0.0% |
    Atomic:                                  0.015     0.015   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.003     0.003   0.0% |
    Communicate:                             1.322     1.322   0.0% |
    Hartree integrate/restrict:              1.205     1.205   0.0% |
    New Kinetic Energy:                      5.238     5.238   0.0% |
    Poisson:                                 5.644     0.306   0.0% |
     Communicate from 1D:                    0.942     0.942   0.0% |
     Communicate from 2D:                    1.185     1.185   0.0% |
     Communicate to 1D:                      0.687     0.687   0.0% |
     Communicate to 2D:                      1.073     1.073   0.0% |
     FFT 1D:                                 0.547     0.547   0.0% |
     FFT 2D:                                 0.904     0.904   0.0% |
    XC 3D grid:                             23.491    23.491   0.1% |
    vbar:                                    0.076     0.076   0.0% |
 Orthonormalize:                             0.334     0.000   0.0% |
  Orthonormalize:                            0.334     0.001   0.0% |
   calc_s_matrix:                            0.081     0.081   0.0% |
   inverse-cholesky:                         0.093     0.093   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.160     0.160   0.0% |
 Subspace diag:                            106.321     0.042   0.0% |
  calc_h_matrix:                            95.318     4.771   0.0% |
   Apply hamiltonian:                       90.547    90.547   0.2% |
  diagonalize:                               4.881     4.881   0.0% |
  rotate_psi:                                6.080     6.080   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      18.800    18.800   0.1% |
-------------------------------------------------------------------
Total:                                             37262.951 100.0%

Memory usage: 3.45 GiB
Date: Fri Aug 18 00:34:45 2023
