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

User:   aes38@compute-52
Date:   Wed Aug 16 15:50:40 2023
Arch:   x86_64
Pid:    1080786
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/fd/eighthext
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: 8
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: 460.37 MiB
  Calculator: 350.86 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 190.26 MiB
      Arrays psit_nG: 164.50 MiB
      Eigensolver: 25.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.06 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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. 1.]],
                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: 2310.69 MiB
  Calculator: 350.86 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 190.26 MiB
      Arrays psit_nG: 164.50 MiB
      Eigensolver: 25.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.06 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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 15:59:50   -22.262243  +0.16  -4.12c   -2.0000
iter:   2 16:01:31   -22.635797  -0.67  -4.90c   -2.0000
iter:   3 16:03:25   -22.673249  -0.99  -5.12c   -2.0000
iter:   4 16:05:42   -22.720597  -0.75  -4.50c   -2.0000
iter:   5 16:08:12   -22.702304  +0.74  -3.15    -2.0000
iter:   6 16:11:04   -22.744349  +1.23  -4.63c   -2.0000
iter:   7 16:15:05   -22.441393  +1.91  -4.28c   -2.0000
iter:   8 16:18:56   -22.936685  -0.09  -5.48c   -2.0000
iter:   9 16:23:10   -22.636124  +1.72  -1.93    -2.0000
iter:  10 16:25:56   -24.269061  +0.18  -4.13c   -2.0000
iter:  11 16:27:15   -24.262567  +1.04  -5.06c   -2.0000
iter:  12 16:29:00   -24.123457  +1.78  -3.22    -2.0000
iter:  13 16:30:44   -23.666583  +2.24  -3.29    -2.0000
iter:  14 16:32:38   -24.412248  +0.25  -3.93    -2.0000
iter:  15 16:33:49   -24.423677  -0.24  -4.21c   -2.0000
iter:  16 16:34:59   -24.420617  +0.46  -3.75    -2.0000
iter:  17 16:36:41   -24.331235  +1.38  -3.76    -2.0000
iter:  18 16:38:24   -24.431533  -0.19  -3.82    -2.0000
iter:  19 16:39:35   -24.434493  -1.44  -4.06c   -2.0000
iter:  20 16:40:42   -24.434610c -0.86  -4.11c   -2.0000
iter:  21 16:41:53   -24.434544c -0.63  -4.87c   -2.0000
iter:  22 16:43:14   -24.420980  +0.55  -3.30    -2.0000
iter:  23 16:44:37   -24.435962  -1.82  -4.29c   -2.0000
iter:  24 16:45:36   -24.436078  -2.09  -4.28c   -2.0000
iter:  25 16:46:23   -24.435974c -1.17  -4.70c   -2.0000
iter:  26 16:47:32   -24.432691c -0.08  -4.81c   -2.0000
iter:  27 16:48:30   -24.436242c -1.88  -3.98    -2.0000
iter:  28 16:49:28   -24.436303c -2.80  -4.45c   -2.0000
iter:  29 16:50:27   -24.436316c -2.64  -5.02c   -2.0000
iter:  30 16:51:03   -24.436285c -1.96  -4.12c   -2.0000
iter:  31 16:51:39   -24.436331c -3.82  -4.24c   -2.0000
iter:  32 16:52:24   -24.436332c -4.00  -4.48c   -2.0000
iter:  33 16:53:22   -24.436330c -3.05  -4.84c   -2.0000
iter:  34 16:54:33   -24.436315c -2.34  -5.01c   -2.0000
iter:  35 16:55:33   -24.436334c -4.37  -4.47c   -2.0000
iter:  36 16:56:07   -24.436335c -5.50  -5.10c   -2.0000
iter:  37 16:56:44   -24.436334c -4.30  -4.75c   -2.0000
iter:  38 16:57:43   -24.436333c -3.32  -4.52c   -2.0000
iter:  39 16:58:30   -24.436334c -4.34  -4.51c   -2.0000
iter:  40 16:59:06   -24.436335c -4.65  -5.20c   -2.0000
iter:  41 16:59:42   -24.436335c -4.89  -5.42c   -2.0000
iter:  42 17:00:40   -24.436334c -4.10  -5.18c   -2.0000
iter:  43 17:01:36   -24.436335c -6.00  -4.72c   -2.0000
iter:  44 17:02:12   -24.436335c -4.84  -5.33c   -2.0000
iter:  45 17:02:48   -24.436335c -4.93  -5.27c   -2.0000
iter:  46 17:03:23   -24.436335c -4.35  -5.16c   -2.0000
iter:  47 17:04:00   -24.436335c -6.69  -5.78c   -2.0000
iter:  48 17:04:38   -24.436335c -5.87  -5.86c   -2.0000
iter:  49 17:05:11   -24.436335c -5.56  -5.61c   -2.0000
iter:  50 17:05:46   -24.436335c -4.45  -5.45c   -2.0000
iter:  51 17:06:22   -24.436335c -6.03  -6.09c   -2.0000
iter:  52 17:06:54   -24.436335c -7.21  -6.23c   -2.0000
iter:  53 17:07:30   -24.436335c -5.90  -5.88c   -2.0000
iter:  54 17:08:06   -24.436335c -5.72  -5.84c   -2.0000
iter:  55 17:08:42   -24.436335c -4.89  -5.54c   -2.0000
iter:  56 17:09:19   -24.436335c -6.83  -5.78c   -2.0000
iter:  57 17:09:54   -24.436335c -6.75  -6.13c   -2.0000
iter:  58 17:10:30   -24.436335c -6.04  -5.66c   -2.0000
iter:  59 17:11:06   -24.436335c -5.04  -5.56c   -2.0000
iter:  60 17:11:41   -24.436335c -5.41  -5.57c   -2.0000
iter:  61 17:12:28   -24.436335c -5.78  -5.04c   -2.0000
iter:  62 17:13:06   -24.436334c -4.06  -5.36c   -2.0000
iter:  63 17:13:41   -24.436335c -5.37  -5.51c   -2.0000
iter:  64 17:14:17   -24.436335c -7.60c -5.85c   -2.0000

Occupied states converged after 153 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:14:31  -11.797575     1.2e+00
iter:   2  17:14:46  -11.849992     2.4e+00
iter:   3  17:15:02  -11.823979     8.3e+00
iter:   4  17:15:18  -11.728109     1.8e+01
iter:   5  17:15:34  -11.570106     3.0e+01
iter:   6  17:15:50  -11.378916     4.1e+01
iter:   7  17:16:07  -11.575807     3.0e+01
iter:   8  17:16:23  -11.720727     1.9e+01
iter:   9  17:16:39  -11.812120     1.1e+01
iter:  10  17:16:55  -11.839454     6.1e+00
iter:  11  17:17:08  -11.822482     2.6e+00
iter:  12  17:17:19  -11.835965     7.2e+00
iter:  13  17:17:31  -11.773761     1.5e+01
iter:  14  17:17:42  -11.842804     5.8e+00
iter:  15  17:17:54  -11.766651     1.5e+01
iter:  16  17:18:05  -11.708303     1.8e+01
iter:  17  17:18:16  -11.776016     1.0e+01
iter:  18  17:18:27  -11.836380     5.1e+00
iter:  19  17:18:37  -11.857806     4.6e+00
iter:  20  17:18:49  -11.882076     9.3e+00
iter:  21  17:19:00  -11.873728     1.3e+01
iter:  22  17:19:10  -11.889936     6.6e+00
iter:  23  17:19:21  -11.903902     1.7e+00
iter:  24  17:19:32  -11.906955     6.9e-01
iter:  25  17:19:43  -11.904627     5.9e-01
iter:  26  17:19:55  -11.906936     7.5e-01
iter:  27  17:20:06  -11.909620     2.1e+00
iter:  28  17:20:17  -11.909263     1.1e+00
iter:  29  17:20:28  -11.909120     1.7e+00
iter:  30  17:20:39  -11.911178     1.1e+00
iter:  31  17:20:50  -11.917782     4.7e-01
iter:  32  17:21:01  -11.919241     5.0e-01
iter:  33  17:21:13  -11.919357     3.2e-01
iter:  34  17:21:24  -11.918849     1.5e-01
iter:  35  17:21:35  -11.919229     1.1e-01
iter:  36  17:21:46  -11.919543     1.0e+00
iter:  37  17:21:57  -11.919557     1.7e-01
iter:  38  17:22:08  -11.920034     8.7e-02
iter:  39  17:22:19  -11.919937     9.4e-02
iter:  40  17:22:30  -11.920515     1.6e-01
iter:  41  17:22:41  -11.918230     2.3e+00
iter:  42  17:22:52  -11.919742     2.7e-01
iter:  43  17:23:03  -11.920443     6.5e-02
iter:  44  17:23:14  -11.920749     9.3e-02
iter:  45  17:23:25  -11.920967     1.9e-01
iter:  46  17:23:36  -11.920693     1.5e-01
iter:  47  17:23:47  -11.921020     7.1e-02
iter:  48  17:23:59  -11.921154     1.7e-02
iter:  49  17:24:10  -11.921070     4.5e-02
iter:  50  17:24:22  -11.921117     4.5e-02
iter:  51  17:24:33  -11.921058     2.9e-02
iter:  52  17:24:44  -11.921091     1.3e-02
iter:  53  17:24:56  -11.920854     6.2e-02
iter:  54  17:25:07  -11.920979     8.9e-02
iter:  55  17:25:17  -11.921069     3.6e-02
iter:  56  17:25:28  -11.921204     1.6e-02
iter:  57  17:25:39  -11.921238     1.8e-02
iter:  58  17:25:50  -11.921091     2.6e-02
iter:  59  17:26:01  -11.920675     1.0e-01
iter:  60  17:26:12  -11.920730     6.1e-02
iter:  61  17:26:23  -11.921004     2.8e-02
iter:  62  17:26:34  -11.921163     1.3e-02
iter:  63  17:26:46  -11.921021     2.9e-02
iter:  64  17:26:57  -11.920326     1.1e-01
iter:  65  17:27:08  -11.920705     6.0e-02
iter:  66  17:27:20  -11.920936     3.4e-02
iter:  67  17:27:32  -11.921190     1.6e-02
iter:  68  17:27:43  -11.920882     4.5e-02
iter:  69  17:27:54  -11.919518     1.9e-01
iter:  70  17:28:04  -11.919872     1.2e-01
iter:  71  17:28:15  -11.920483     5.7e-02
iter:  72  17:28:26  -11.920851     2.5e-02
iter:  73  17:28:37  -11.920688     3.6e-02
iter:  74  17:28:48  -11.919758     1.1e-01
iter:  75  17:29:00  -11.920380     5.0e-02
iter:  76  17:29:11  -11.920643     2.7e-02
iter:  77  17:29:22  -11.920861     1.5e-02
iter:  78  17:29:33  -11.920594     3.9e-02
iter:  79  17:29:44  -11.919727     9.4e-02
iter:  80  17:29:55  -11.919857     6.2e-02
iter:  81  17:30:06  -11.920017     5.5e-02
iter:  82  17:30:17  -11.919647     9.5e-02
iter:  83  17:30:28  -11.920131     2.9e-02
iter:  84  17:30:40  -11.920240     1.5e-02
iter:  85  17:30:51  -11.920229     1.8e-02
iter:  86  17:31:02  -11.920084     4.0e-02
iter:  87  17:31:14  -11.919495     1.0e-01
iter:  88  17:31:25  -11.919392     7.1e-02
iter:  89  17:31:35  -11.919078     3.6e-02
iter:  90  17:31:46  -11.917869     1.6e-01
iter:  91  17:31:57  -11.918474     7.2e-02
iter:  92  17:32:08  -11.919048     3.2e-02
iter:  93  17:32:20  -11.919118     1.9e-02
iter:  94  17:32:30  -11.917818     1.7e-01
iter:  95  17:32:41  -11.917092     1.2e-01
iter:  96  17:32:53  -11.917176     7.5e-02
iter:  97  17:33:04  -11.916760     7.1e-02
iter:  98  17:33:14  -11.916477     5.0e-02
iter:  99  17:33:25  -11.915084     1.0e-01
iter: 100  17:33:37  -11.913173     1.8e-01
iter: 101  17:33:48  -11.911759     2.6e-01
iter: 102  17:33:58  -11.914197     7.4e-01
iter: 103  17:34:09  -11.913065     4.8e-01
iter: 104  17:34:20  -11.911374     2.1e-01
iter: 105  17:34:31  -11.912680     1.1e-01
iter: 106  17:34:43  -11.914552     3.0e-02
iter: 107  17:34:54  -11.914478     6.5e-02
iter: 108  17:35:06  -11.913344     1.1e-01
iter: 109  17:35:18  -11.910119     2.6e-01
iter: 110  17:35:30  -11.911728     1.2e-01
iter: 111  17:35:41  -11.912788     7.1e-02
iter: 112  17:35:52  -11.911626     2.4e-01
iter: 113  17:36:03  -11.912166     1.2e-01
iter: 114  17:36:15  -11.913221     4.7e-02
iter: 115  17:36:26  -11.913675     2.6e-02
iter: 116  17:36:38  -11.913933     4.6e-02
iter: 117  17:36:49  -11.912701     1.7e-01
iter: 118  17:37:00  -11.913305     7.0e-02
iter: 119  17:37:11  -11.913647     4.9e-02
iter: 120  17:37:22  -11.913884     3.8e-02
iter: 121  17:37:33  -11.914004     1.2e-02
iter: 122  17:37:43  -11.913860     3.3e-01
iter: 123  17:37:55  -11.913937     3.4e-02
iter: 124  17:38:06  -11.914083     1.4e-02
iter: 125  17:38:17  -11.914193     4.2e-03
iter: 126  17:38:28  -11.913986     3.3e-02
iter: 127  17:38:39  -11.913531     1.0e-01
iter: 128  17:38:50  -11.913950     3.2e-02
iter: 129  17:39:01  -11.914131     1.5e-02
iter: 130  17:39:12  -11.914290     9.2e-03
iter: 131  17:39:23  -11.913971     4.0e-02
iter: 132  17:39:35  -11.913550     5.6e-02
iter: 133  17:39:45  -11.913064     1.1e-01
iter: 134  17:39:56  -11.913899     1.4e-01
iter: 135  17:40:07  -11.914186     3.5e-02
iter: 136  17:40:18  -11.914404     3.7e-03
iter: 137  17:40:30  -11.914020     3.3e-02
iter: 138  17:40:40  -11.914113     4.2e-02
iter: 139  17:40:51  -11.914064     2.7e-02
iter: 140  17:41:02  -11.913938     3.1e-02
iter: 141  17:41:13  -11.913841     4.3e-02
iter: 142  17:41:24  -11.913428     7.2e-02
iter: 143  17:41:35  -11.913664     1.0e-01
iter: 144  17:41:45  -11.914013     5.0e-02
iter: 145  17:41:56  -11.913263     8.3e-02
iter: 146  17:42:07  -11.910305     2.8e-01
iter: 147  17:42:18  -11.910928     1.8e-01
iter: 148  17:42:30  -11.912926     7.1e-02
iter: 149  17:42:41  -11.913516     4.4e-02
iter: 150  17:42:52  -11.913386     1.5e-01
iter: 151  17:43:04  -11.912122     1.5e-01
iter: 152  17:43:15  -11.912069     1.3e-01
iter: 153  17:43:26  -11.913396     3.6e-01
iter: 154  17:43:37  -11.913660     8.9e-01
iter: 155  17:43:48  -11.914234     1.6e-02
iter: 156  17:43:59  -11.914304     4.5e-03
iter: 157  17:44:10  -11.914423     2.0e-02
iter: 158  17:44:21  -11.914282     2.7e-02
iter: 159  17:44:32  -11.914094     3.7e-02
iter: 160  17:44:43  -11.914053     2.2e-02
iter: 161  17:44:55  -11.913799     2.8e-02
iter: 162  17:45:05  -11.912655     1.9e-01
iter: 163  17:45:16  -11.912640     8.8e-02
iter: 164  17:45:28  -11.913005     4.7e-02
iter: 165  17:45:39  -11.912730     6.8e-02
iter: 166  17:45:50  -11.913003     7.1e-02
iter: 167  17:46:00  -11.913535     9.0e-02
iter: 168  17:46:11  -11.913349     4.6e-02
iter: 169  17:46:22  -11.913410     3.4e-02
iter: 170  17:46:33  -11.913728     9.8e-03
iter: 171  17:46:45  -11.913829     3.5e-03
iter: 172  17:46:56  -11.913722     1.7e-02
iter: 173  17:47:07  -11.913305     1.0e-01
iter: 174  17:47:18  -11.913530     3.2e-02
iter: 175  17:47:29  -11.913690     1.7e-02
iter: 176  17:47:40  -11.913870     2.6e-03
iter: 177  17:47:52  -11.913607     1.9e-02
iter: 178  17:48:03  -11.913330     2.6e-02
iter: 179  17:48:14  -11.913216     1.2e-02
iter: 180  17:48:25  -11.913294     4.7e-03
iter: 181  17:48:36  -11.913152     1.6e-02
iter: 182  17:48:48  -11.912811     5.3e-02
iter: 183  17:48:59  -11.913025     1.9e-02
iter: 184  17:49:11  -11.913218     6.7e-03
iter: 185  17:49:23  -11.913263     9.5e-03
iter: 186  17:49:34  -11.913232     7.4e-03
iter: 187  17:49:46  -11.913160     7.1e-03
iter: 188  17:49:57  -11.913138     9.3e-03
iter: 189  17:50:08  -11.913013     2.8e-02
iter: 190  17:50:19  -11.912961     3.5e-02
iter: 191  17:50:31  -11.912756     3.6e-02
iter: 192  17:50:42  -11.912950     1.1e-02
iter: 193  17:50:53  -11.913035     5.0e-03
iter: 194  17:51:05  -11.913073     9.2e-03
iter: 195  17:51:16  -11.913097     1.4e-02
iter: 196  17:51:27  -11.912914     9.4e-03
iter: 197  17:51:38  -11.912952     9.1e-03
iter: 198  17:51:50  -11.912911     1.7e-02
iter: 199  17:52:01  -11.912906     1.1e-02
iter: 200  17:52:11  -11.912888     3.4e-03
iter: 201  17:52:22  -11.912722     1.6e-02
iter: 202  17:52:33  -11.912649     2.0e-02
iter: 203  17:52:44  -11.912663     1.1e-02
iter: 204  17:52:56  -11.912630     4.3e-02
iter: 205  17:53:08  -11.912605     4.5e-03
iter: 206  17:53:19  -11.912593     8.0e-03
iter: 207  17:53:30  -11.912593     1.3e-02
iter: 208  17:53:40  -11.912607     3.0e-03
iter: 209  17:53:52  -11.912617     7.3e-04
iter: 210  17:54:03  -11.912609     1.7e-03
iter: 211  17:54:14  -11.912571     6.9e-03
iter: 212  17:54:25  -11.912577     6.8e-03
iter: 213  17:54:36  -11.912559     5.0e-02
iter: 214  17:54:47  -11.912595     1.0e-03
iter: 215  17:54:58  -11.912598     3.3e-04

Unoccupied orbitals converged after 215 iterations

Converged after 64 iterations.

Dipole moment: (-0.000021, 0.004862, 0.000053) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.188182)
   1 C  ( 0.000000,  0.000000, -0.188188)
   2 H  ( 0.000000,  0.000000,  0.002719)
   3 H  ( 0.000000,  0.000000,  0.002708)
   4 H  ( 0.000000,  0.000000,  0.002718)
   5 H  ( 0.000000,  0.000000,  0.002709)

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

Kinetic:        +33.267113
Potential:      -33.753360
External:        +0.000000
XC:             -24.038732
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    -22.63644    1.00000    -23.58974    1.00000
    1    -17.49209    1.00000    -17.96736    1.00000
    2    -14.87591    1.00000    -15.20314    1.00000
    3    -13.85541    1.00000    -14.16737    1.00000
    4    -11.66555    1.00000    -11.90490    1.00000
    5     -9.85505    0.00000    -11.80536    1.00000
    6     -3.82036    0.00000     -5.08978    0.00000
    7     -1.24557    0.00000     -2.06919    0.00000
    8     -0.59509    0.00000     -1.60238    1.00000
    9     -0.49565    0.00000     -1.26224    0.00000
   10      0.11029    0.00000     -0.76779    0.00000
   11      0.25992    0.00000     -0.32709    0.00000
   12      0.59228    0.00000     -0.32645    0.00000
   13      0.61538    0.00000     -0.22337    0.00000
   14      0.63850    0.00000     -0.10605    0.00000
   15      0.65682    0.00000     -0.02596    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.919     0.919   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                13.226     0.030   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.278     0.278   0.0% |
 Hartree integrate/restrict:                 0.509     0.509   0.0% |
 Poisson:                                    3.084     0.187   0.0% |
  Communicate from 1D:                       0.442     0.442   0.0% |
  Communicate from 2D:                       0.393     0.393   0.0% |
  Communicate to 1D:                         0.369     0.369   0.0% |
  Communicate to 2D:                         0.505     0.505   0.0% |
  FFT 1D:                                    0.594     0.594   0.0% |
  FFT 2D:                                    0.594     0.594   0.0% |
 XC 3D grid:                                 9.264     9.264   0.1% |
 vbar:                                       0.060     0.060   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                7406.192    10.303   0.1% |
 Apply hamiltonian:                          1.754     1.754   0.0% |
 Direct Minimisation step:                7345.527   337.490   4.5% |-|
  Get Search Direction:                   3057.243  3057.243  40.7% |---------------|
  Gradient unoccupied orbitals:            498.941   177.291   2.4% ||
   Apply hamiltonian:                      239.385   239.385   3.2% ||
   Orthonormalize:                          82.265     0.118   0.0% |
    calc_s_matrix:                          15.681    15.681   0.2% |
    inverse-cholesky:                       26.110    26.110   0.3% |
    projections:                             0.442     0.442   0.0% |
    rotate_psi_s:                           39.915    39.915   0.5% |
  Inner loop:                             3422.586   188.003   2.5% ||
   Energy and gradients:                   830.007    32.596   0.4% |
    Unitary gradients:                      61.060    61.060   0.8% |
    e/g grid calculations:                 736.351    37.171   0.5% |
     Apply hamiltonian:                    699.180   699.180   9.3% |---|
   Unitary matrix:                           0.188     0.188   0.0% |
   Update Kohn-Sham energy:               2404.387     0.704   0.0% |
    Density:                               165.125     0.024   0.0% |
     Atomic density matrices:               25.091    25.091   0.3% |
     Mix:                                  112.006   112.006   1.5% ||
     Multipole moments:                      4.990     4.990   0.1% |
     Pseudo density:                        23.014    22.986   0.3% |
      Symmetrize density:                    0.029     0.029   0.0% |
    Hamiltonian:                          2238.558     3.004   0.0% |
     Atomic:                                 0.124     0.123   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.324     0.324   0.0% |
     Communicate:                           46.401    46.401   0.6% |
     Hartree integrate/restrict:            67.423    67.423   0.9% |
     New Kinetic Energy:                   262.867   262.867   3.5% ||
     Poisson:                              343.617    14.936   0.2% |
      Communicate from 1D:                  53.086    53.086   0.7% |
      Communicate from 2D:                  48.900    48.900   0.7% |
      Communicate to 1D:                    49.872    49.872   0.7% |
      Communicate to 2D:                    62.569    62.569   0.8% |
      FFT 1D:                               46.741    46.741   0.6% |
      FFT 2D:                               67.514    67.514   0.9% |
     XC 3D grid:                          1508.908  1508.908  20.1% |-------|
     vbar:                                   5.891     5.891   0.1% |
  Orthonormalize:                           29.267     0.052   0.0% |
   calc_s_matrix:                            6.634     6.634   0.1% |
   inverse-cholesky:                         7.465     7.465   0.1% |
   projections:                              0.212     0.212   0.0% |
   rotate_psi_s:                            14.904    14.904   0.2% |
 Inner loop:                                44.744     1.824   0.0% |
  Energy and gradients:                     10.546     0.428   0.0% |
   Unitary gradients:                        0.845     0.845   0.0% |
   e/g grid calculations:                    9.274     0.687   0.0% |
    Apply hamiltonian:                       8.587     8.587   0.1% |
  Unitary matrix:                            0.002     0.002   0.0% |
  Update Kohn-Sham energy:                  32.372     0.006   0.0% |
   Density:                                  2.289     0.000   0.0% |
    Atomic density matrices:                 0.556     0.556   0.0% |
    Mix:                                     1.415     1.415   0.0% |
    Multipole moments:                       0.039     0.039   0.0% |
    Pseudo density:                          0.279     0.279   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             30.077     0.043   0.0% |
    Atomic:                                  0.002     0.002   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.003     0.003   0.0% |
    Communicate:                             0.566     0.566   0.0% |
    Hartree integrate/restrict:              1.090     1.090   0.0% |
    New Kinetic Energy:                      3.324     3.324   0.0% |
    Poisson:                                 4.760     0.206   0.0% |
     Communicate from 1D:                    0.833     0.833   0.0% |
     Communicate from 2D:                    0.826     0.826   0.0% |
     Communicate to 1D:                      0.716     0.716   0.0% |
     Communicate to 2D:                      0.861     0.861   0.0% |
     FFT 1D:                                 0.553     0.553   0.0% |
     FFT 2D:                                 0.766     0.766   0.0% |
    XC 3D grid:                             20.229    20.229   0.3% |
    vbar:                                    0.062     0.062   0.0% |
 Orthonormalize:                             1.146     0.000   0.0% |
  Orthonormalize:                            1.146     0.000   0.0% |
   calc_s_matrix:                            0.225     0.225   0.0% |
   inverse-cholesky:                         0.164     0.164   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.755     0.755   0.0% |
 Subspace diag:                              2.716     0.000   0.0% |
  calc_h_matrix:                             2.445     0.198   0.0% |
   Apply hamiltonian:                        2.247     2.247   0.0% |
  diagonalize:                               0.043     0.043   0.0% |
  rotate_psi:                                0.228     0.228   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      91.831    91.831   1.2% |
-------------------------------------------------------------------
Total:                                              7512.169 100.0%

Memory usage: 5.99 GiB
Date: Wed Aug 16 17:55:52 2023
