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

User:   aes38@compute-92
Date:   Wed Aug 16 15:50:39 2023
Arch:   x86_64
Pid:    760890
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/fd/seventhext
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: 463.82 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. 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: 2313.25 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 16:02:46   -22.717766  +0.16  -4.46c   -2.0000
iter:   2 16:05:22   -23.113517  -0.67  -4.40c   -2.0000
iter:   3 16:07:33   -23.166599  -0.95  -3.76    -2.0000
iter:   4 16:09:30   -23.253148  -0.51  -3.69    -2.0000
iter:   5 16:11:36   -23.237953  +0.75  -4.28c   -2.0000
iter:   6 16:13:58   -23.363187  +1.06  -3.30    -2.0000
iter:   7 16:17:11   -22.750377  +0.02  -5.32c   -2.0000
iter:   8 16:19:16   -22.758161  +1.27  -4.26c   -2.0000
iter:   9 16:21:35   -22.245218  +2.14  -4.24c   -2.0000
iter:  10 16:22:51   -22.767645  +1.47  -3.39    -2.0000
iter:  11 16:24:09   -22.867964  +0.87  -4.14c   -2.0000
iter:  12 16:25:32   -22.875387  +1.17  -4.15c   -2.0000
iter:  13 16:26:40   -22.878519  +1.26  -4.20c   -2.0000
iter:  14 16:28:27   -22.179202  +2.29  -4.45c   -2.0000
iter:  15 16:30:08   -22.430068  +2.15  -3.48    -2.0000
iter:  16 16:31:37   -22.998946  +0.99  -4.51c   -2.0000
iter:  17 16:33:25   -22.300694  +1.62  -2.69    -2.0000
iter:  18 16:35:18   -23.503044  +0.82  -2.54    -2.0000
iter:  19 16:37:04   -23.536854  -0.04  -3.78    -2.0000
iter:  20 16:38:05   -23.472123  +1.28  -3.57    -2.0000
iter:  21 16:39:07   -23.523759  +1.07  -4.23c   -2.0000
iter:  22 16:40:36   -23.043595  +2.07  -4.40c   -2.0000
iter:  23 16:41:49   -23.566756  +0.56  -4.17c   -2.0000
iter:  24 16:42:50   -23.586838  -0.79  -3.72    -2.0000
iter:  25 16:43:50   -23.587333  -0.09  -3.71    -2.0000
iter:  26 16:44:43   -23.583406c +0.40  -3.57    -2.0000
iter:  27 16:45:54   -23.388570  +1.70  -3.59    -2.0000
iter:  28 16:46:55   -23.595509  -0.33  -3.75    -2.0000
iter:  29 16:47:39   -23.598131  -1.32  -3.70    -2.0000
iter:  30 16:48:41   -23.596443c -0.02  -4.55c   -2.0000
iter:  31 16:49:43   -23.595036c +0.13  -4.87c   -2.0000
iter:  32 16:50:44   -23.598590c -0.14  -4.36c   -2.0000
iter:  33 16:51:46   -23.600446c -0.49  -4.63c   -2.0000
iter:  34 16:52:47   -23.602256c -1.05  -4.68c   -2.0000
iter:  35 16:53:49   -23.597228c +0.30  -4.19c   -2.0000
iter:  36 16:55:36   -23.418747  +1.50  -3.09    -2.0000
iter:  37 16:57:20   -23.552648  +0.90  -3.66    -2.0000
iter:  38 16:58:23   -23.570218  +0.81  -4.21c   -2.0000
iter:  39 16:59:25   -23.585215  +0.75  -4.19c   -2.0000
iter:  40 17:00:36   -23.382275  +1.72  -3.95    -2.0000
iter:  41 17:01:37   -23.493180  +1.46  -4.48c   -2.0000
iter:  42 17:02:48   -23.630574  +0.50  -4.73c   -2.0000
iter:  43 17:04:08   -23.523727  +1.48  -5.63c   -2.0000
iter:  44 17:05:28   -23.219016  +2.03  -4.77c   -2.0000
iter:  45 17:06:50   -23.488096  +1.82  -4.25c   -2.0000
iter:  46 17:08:20   -23.635657  +1.51  -5.02c   -2.0000
iter:  47 17:10:06   -23.855832  +0.90  -4.59c   -2.0000
iter:  48 17:12:34   -22.796815  -0.19  -3.66    -2.0000
iter:  49 17:14:17   -22.950569  +0.92  -3.47    -2.0000
iter:  50 17:15:17   -22.962393  +1.32  -3.27    -2.0000
iter:  51 17:16:28   -23.061819  +0.60  -3.26    -2.0000
iter:  52 17:17:30   -23.073967  +0.46  -4.67c   -2.0000
iter:  53 17:18:42   -23.085936  +0.34  -4.39c   -2.0000
iter:  54 17:20:28   -22.824887  +0.08  -3.42    -2.0000
iter:  55 17:22:13   -24.853086  -0.43  -4.66c   -2.0000
iter:  56 17:23:13   -24.794924  +1.45  -4.84c   -2.0000
iter:  57 17:24:33   -24.217018  +2.25  -4.83c   -2.0000
iter:  58 17:25:27   -24.868538  +1.25  -4.15c   -2.0000
iter:  59 17:26:20   -24.945022  -0.05  -2.78    -2.0000
iter:  60 17:27:13   -24.947173  +0.19  -4.34c   -2.0000
iter:  61 17:28:07   -24.949028c +0.24  -3.47    -2.0000
iter:  62 17:29:00   -24.931556  +0.77  -4.09c   -2.0000
iter:  63 17:29:52   -24.957273  -0.84  -4.38c   -2.0000
iter:  64 17:30:36   -24.958047  -2.68  -4.59c   -2.0000
iter:  65 17:31:20   -24.957658c -0.84  -4.53c   -2.0000
iter:  66 17:32:14   -24.957874c -0.88  -5.07c   -2.0000
iter:  67 17:33:07   -24.954720c -0.04  -4.74c   -2.0000
iter:  68 17:34:01   -24.958563c -1.92  -4.73c   -2.0000
iter:  69 17:34:37   -24.958621c -2.19  -4.26c   -2.0000
iter:  70 17:35:21   -24.958595c -1.56  -4.75c   -2.0000
iter:  71 17:36:05   -24.958260c -0.93  -4.75c   -2.0000
iter:  72 17:36:40   -24.958734c -2.42  -4.16c   -2.0000
iter:  73 17:37:14   -24.958760c -2.84  -4.25c   -2.0000
iter:  74 17:37:50   -24.958746c -2.13  -4.28c   -2.0000
iter:  75 17:38:34   -24.958604c -1.38  -4.96c   -2.0000
iter:  76 17:39:08   -24.958779c -2.93  -4.20c   -2.0000
iter:  77 17:39:43   -24.958785c -4.30  -4.68c   -2.0000
iter:  78 17:40:20   -24.958784c -3.23  -4.96c   -2.0000
iter:  79 17:40:55   -24.958777c -2.59  -4.45c   -2.0000
iter:  80 17:41:30   -24.958786c -3.43  -4.39c   -2.0000
iter:  81 17:41:57   -24.958788c -4.51  -5.10c   -2.0000
iter:  82 17:42:32   -24.958788c -4.97  -5.24c   -2.0000
iter:  83 17:43:06   -24.958788c -4.03  -4.88c   -2.0000
iter:  84 17:43:41   -24.958787c -3.73  -4.53c   -2.0000
iter:  85 17:44:17   -24.958788c -4.83  -4.86c   -2.0000
iter:  86 17:44:42   -24.958788c -5.46  -5.68c   -2.0000
iter:  87 17:45:08   -24.958788c -5.43  -5.37c   -2.0000
iter:  88 17:45:44   -24.958788c -4.62  -5.06c   -2.0000
iter:  89 17:46:18   -24.958788c -5.01  -5.26c   -2.0000
iter:  90 17:46:45   -24.958788c -5.97  -6.06c   -2.0000
iter:  91 17:47:12   -24.958788c -5.85  -5.94c   -2.0000
iter:  92 17:47:38   -24.958788c -5.97  -5.68c   -2.0000
iter:  93 17:48:14   -24.958788c -5.09  -5.57c   -2.0000
iter:  94 17:48:40   -24.958788c -6.19  -6.49c   -2.0000
iter:  95 17:49:06   -24.958788c -5.94  -6.13c   -2.0000
iter:  96 17:49:32   -24.958788c -6.01  -5.97c   -2.0000
iter:  97 17:49:57   -24.958788c -5.69  -5.78c   -2.0000
iter:  98 17:50:23   -24.958788c -6.26  -5.77c   -2.0000
iter:  99 17:50:49   -24.958788c -6.18  -5.94c   -2.0000
iter: 100 17:51:16   -24.958788c -5.63  -6.34c   -2.0000
iter: 101 17:51:43   -24.958788c -6.26  -6.63c   -2.0000
iter: 102 17:52:09   -24.958788c -7.45c -6.19c   -2.0000

Occupied states converged after 120 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:52:19  -11.518365     1.4e+00
iter:   2  17:52:29  -11.523424     1.8e+00
iter:   3  17:52:40  -11.529512     1.4e+00
iter:   4  17:52:51  -11.541823     7.0e-01
iter:   5  17:53:03  -11.533079     1.0e+00
iter:   6  17:53:15  -11.536945     2.7e+00
iter:   7  17:53:26  -11.537109     1.5e+00
iter:   8  17:53:37  -11.539085     9.6e-01
iter:   9  17:53:49  -11.542034     9.0e-01
iter:  10  17:54:00  -11.537292     2.5e+00
iter:  11  17:54:12  -11.542816     2.0e+00
iter:  12  17:54:24  -11.543180     1.3e+00
iter:  13  17:54:35  -11.539318     1.1e+00
iter:  14  17:54:47  -11.527540     1.4e+01
iter:  15  17:54:59  -11.533353     3.4e+00
iter:  16  17:55:10  -11.537702     2.1e+00
iter:  17  17:55:22  -11.542090     1.1e+00
iter:  18  17:55:33  -11.542440     1.3e+00
iter:  19  17:55:45  -11.542714     2.2e+00
iter:  20  17:55:56  -11.543595     8.9e-01
iter:  21  17:56:08  -11.541133     1.1e+00
iter:  22  17:56:19  -11.540389     8.1e-01
iter:  23  17:56:31  -11.543008     4.5e-01
iter:  24  17:56:43  -11.540259     9.3e+00
iter:  25  17:56:55  -11.543708     4.4e-01
iter:  26  17:57:06  -11.544066     4.4e-01
iter:  27  17:57:18  -11.544090     4.1e-02
iter:  28  17:57:30  -11.543530     1.8e-01
iter:  29  17:57:41  -11.543156     1.8e+00
iter:  30  17:57:52  -11.543793     3.5e-01
iter:  31  17:58:04  -11.544155     1.6e-01
iter:  32  17:58:15  -11.544143     8.2e-02
iter:  33  17:58:27  -11.544184     8.6e-02
iter:  34  17:58:38  -11.543039     3.4e+00
iter:  35  17:58:49  -11.544105     2.3e-01
iter:  36  17:59:01  -11.544212     5.7e-03
iter:  37  17:59:12  -11.544203     7.8e-02
iter:  38  17:59:23  -11.544171     3.8e-02
iter:  39  17:59:35  -11.543297     2.6e+00
iter:  40  17:59:47  -11.544117     1.2e-01
iter:  41  17:59:58  -11.544100     3.0e-01
iter:  42  18:00:09  -11.544054     2.7e-01
iter:  43  18:00:20  -11.543976     6.3e-01
iter:  44  18:00:32  -11.544116     9.6e-02
iter:  45  18:00:43  -11.544070     1.2e-01
iter:  46  18:00:55  -11.543826     1.1e-01
iter:  47  18:01:06  -11.541865     5.9e+00
iter:  48  18:01:18  -11.543283     1.1e+00
iter:  49  18:01:29  -11.543502     1.2e+00
iter:  50  18:01:40  -11.543781     4.3e-01
iter:  51  18:01:51  -11.543784     2.1e-01
iter:  52  18:02:03  -11.544013     8.1e-02
iter:  53  18:02:14  -11.544094     6.3e-02
iter:  54  18:02:25  -11.544116     2.3e-02
iter:  55  18:02:37  -11.544148     3.1e-02
iter:  56  18:02:48  -11.544084     2.4e-01
iter:  57  18:02:59  -11.544174     1.6e-02
iter:  58  18:03:10  -11.544183     2.7e-02
iter:  59  18:03:22  -11.544170     6.2e-02
iter:  60  18:03:33  -11.544144     2.4e-01
iter:  61  18:03:44  -11.544227     9.6e-03
iter:  62  18:03:55  -11.544229     5.5e-03
iter:  63  18:04:07  -11.544205     1.6e-02
iter:  64  18:04:18  -11.544221     6.2e-03
iter:  65  18:04:29  -11.543699     1.6e+00
iter:  66  18:04:40  -11.544223     2.2e-02
iter:  67  18:04:52  -11.544239     3.8e-03
iter:  68  18:05:03  -11.544220     5.0e-02
iter:  69  18:05:14  -11.544246     5.8e-03
iter:  70  18:05:26  -11.544063     5.5e-01
iter:  71  18:05:37  -11.544254     3.2e-03
iter:  72  18:05:48  -11.544256     8.0e-03
iter:  73  18:05:59  -11.544245     3.2e-02
iter:  74  18:06:10  -11.544259     2.8e-03
iter:  75  18:06:22  -11.543893     1.1e+00
iter:  76  18:06:33  -11.544253     2.0e-03
iter:  77  18:06:44  -11.544256     3.6e-03
iter:  78  18:06:56  -11.544225     1.0e-01
iter:  79  18:07:07  -11.544168     2.7e-01
iter:  80  18:07:19  -11.544251     2.1e-02
iter:  81  18:07:30  -11.544253     2.7e-02
iter:  82  18:07:42  -11.544241     5.9e-02
iter:  83  18:07:53  -11.544249     3.6e-02
iter:  84  18:08:04  -11.544257     8.2e-03
iter:  85  18:08:15  -11.544260     2.4e-03
iter:  86  18:08:26  -11.544238     8.7e-03
iter:  87  18:08:38  -11.544146     1.4e-01
iter:  88  18:08:49  -11.543951     1.3e-01
iter:  89  18:09:01  -11.543494     8.9e-01
iter:  90  18:09:13  -11.543828     2.5e-01
iter:  91  18:09:25  -11.543597     1.7e+00
iter:  92  18:09:37  -11.541983     6.2e+00
iter:  93  18:09:49  -11.543714     5.6e-01
iter:  94  18:10:01  -11.544001     5.1e-02
iter:  95  18:10:12  -11.543909     4.7e-01
iter:  96  18:10:23  -11.542897     3.8e+00
iter:  97  18:10:35  -11.542991     3.6e+00
iter:  98  18:10:45  -11.544193     2.2e-02
iter:  99  18:10:57  -11.544165     6.5e-02
iter: 100  18:11:08  -11.544089     3.6e-01
iter: 101  18:11:20  -11.544218     3.6e-02
iter: 102  18:11:31  -11.544084     4.2e-01
iter: 103  18:11:42  -11.533095     3.3e+01
iter: 104  18:11:54  -11.543386     2.4e+00
iter: 105  18:12:05  -11.544190     6.6e-02
iter: 106  18:12:15  -11.543329     2.6e+00
iter: 107  18:12:27  -11.541929     6.4e+00
iter: 108  18:12:38  -11.541250     8.3e+00
iter: 109  18:12:49  -11.539788     1.2e+01
iter: 110  18:13:00  -11.543941     2.7e-01
iter: 111  18:13:11  -11.544143     6.2e-02
iter: 112  18:13:23  -11.544112     4.3e-01
iter: 113  18:13:35  -11.542755     4.2e+00
iter: 114  18:13:47  -11.534386     2.9e+01
iter: 115  18:13:59  -11.544084     2.1e-01
iter: 116  18:14:10  -11.544092     4.0e-01
iter: 117  18:14:21  -11.543672     1.7e+00
iter: 118  18:14:32  -11.544058     4.8e-01
iter: 119  18:14:44  -11.540253     1.2e+01
iter: 120  18:14:55  -11.544216     4.2e-02
iter: 121  18:15:06  -11.544079     5.5e-01
iter: 122  18:15:17  -11.543461     2.3e+00
iter: 123  18:15:29  -11.543208     2.5e+00
iter: 124  18:15:41  -11.543416     2.0e+00
iter: 125  18:15:53  -11.544087     9.0e-02
iter: 126  18:16:04  -11.544100     4.5e-01
iter: 127  18:16:15  -11.544116     2.0e-02
iter: 128  18:16:26  -11.538814     1.6e+01
iter: 129  18:16:37  -11.543921     6.2e-01
iter: 130  18:16:48  -11.544097     4.5e-01
iter: 131  18:17:00  -11.543932     8.3e-01
iter: 132  18:17:11  -11.542784     3.9e+00
iter: 133  18:17:22  -11.543884     3.6e-01
iter: 134  18:17:33  -11.544108     1.2e-01
iter: 135  18:17:45  -11.544235     1.6e-02
iter: 136  18:17:57  -11.542954     3.9e+00
iter: 137  18:18:07  -11.544140     1.0e-01
iter: 138  18:18:19  -11.544156     7.8e-02
iter: 139  18:18:30  -11.544171     1.5e-01
iter: 140  18:18:41  -11.544240     3.3e-02
iter: 141  18:18:53  -11.544163     1.4e-01
iter: 142  18:19:04  -11.544199     1.5e-02
iter: 143  18:19:15  -11.544210     3.3e-02
iter: 144  18:19:26  -11.544215     4.1e-02
iter: 145  18:19:37  -11.544172     2.1e-01
iter: 146  18:19:49  -11.542560     4.7e+00
iter: 147  18:20:00  -11.544150     2.9e-02
iter: 148  18:20:11  -11.544193     9.4e-03
iter: 149  18:20:23  -11.544196     1.8e-01
iter: 150  18:20:34  -11.544127     2.5e-01
iter: 151  18:20:45  -11.544140     5.7e-02
iter: 152  18:20:57  -11.544161     1.4e-02
iter: 153  18:21:08  -11.544170     5.6e-02
iter: 154  18:21:20  -11.543896     1.0e+00
iter: 155  18:21:32  -11.544144     4.4e-02
iter: 156  18:21:43  -11.544121     1.6e-02
iter: 157  18:21:54  -11.543985     1.2e-01
iter: 158  18:22:05  -11.544089     2.9e-01
iter: 159  18:22:16  -11.544068     3.6e-01
iter: 160  18:22:27  -11.542880     3.2e+00
iter: 161  18:22:38  -11.544080     1.6e-01
iter: 162  18:22:50  -11.544204     6.7e-03
iter: 163  18:23:01  -11.544248     4.7e-03
iter: 164  18:23:13  -11.544070     4.7e-01
iter: 165  18:23:24  -11.538970     1.6e+01
iter: 166  18:23:36  -11.544021     4.5e-01
iter: 167  18:23:47  -11.543960     6.9e-01
iter: 168  18:23:59  -11.543889     9.7e-01
iter: 169  18:24:11  -11.543886     7.8e-01
iter: 170  18:24:22  -11.544155     1.1e-01
iter: 171  18:24:33  -11.544219     8.8e-03
iter: 172  18:24:44  -11.544235     4.1e-03
iter: 173  18:24:56  -11.544225     2.9e-02
iter: 174  18:25:08  -11.544136     6.9e-02
iter: 175  18:25:19  -11.543480     1.7e+00
iter: 176  18:25:31  -11.543775     8.7e-01
iter: 177  18:25:41  -11.544160     1.0e-01
iter: 178  18:25:53  -11.544107     1.1e-01
iter: 179  18:26:04  -11.543925     7.5e-01
iter: 180  18:26:15  -11.544205     2.8e-02
iter: 181  18:26:26  -11.544218     1.6e-02
iter: 182  18:26:37  -11.543417     1.8e+00
iter: 183  18:26:49  -11.543685     6.1e-01
iter: 184  18:27:01  -11.543995     1.7e-01
iter: 185  18:27:12  -11.541370     8.5e+00
iter: 186  18:27:23  -11.544183     7.0e-02
iter: 187  18:27:35  -11.544232     1.1e-02
iter: 188  18:27:46  -11.544233     1.7e-02
iter: 189  18:27:57  -11.544151     2.1e-01
iter: 190  18:28:08  -11.544228     1.0e-02
iter: 191  18:28:19  -11.544240     8.5e-03
iter: 192  18:28:31  -11.544230     2.5e-02
iter: 193  18:28:42  -11.544177     1.7e-01
iter: 194  18:28:53  -11.539718     1.4e+01
iter: 195  18:29:05  -11.544196     1.2e-01
iter: 196  18:29:17  -11.544239     3.6e-03
iter: 197  18:29:29  -11.544202     1.2e-01
iter: 198  18:29:40  -11.544226     2.2e-02
iter: 199  18:29:52  -11.542330     5.7e+00
iter: 200  18:30:03  -11.544220     6.0e-02
iter: 201  18:30:14  -11.544243     2.2e-03
iter: 202  18:30:25  -11.544236     3.2e-02
iter: 203  18:30:36  -11.544226     5.8e-02
iter: 204  18:30:48  -11.544163     2.4e-01
iter: 205  18:31:00  -11.544245     5.5e-04
iter: 206  18:31:12  -11.544244     5.1e-03
iter: 207  18:31:23  -11.544225     5.3e-02
iter: 208  18:31:35  -11.544203     1.1e-01
iter: 209  18:31:46  -11.544222     5.0e-02
iter: 210  18:31:57  -11.544243     3.9e-03
iter: 211  18:32:09  -11.544203     1.1e-01
iter: 212  18:32:20  -11.544207     9.2e-02
iter: 213  18:32:32  -11.544233     3.0e-02
iter: 214  18:32:43  -11.544245     1.0e-03
iter: 215  18:32:55  -11.544245     3.1e-03
iter: 216  18:33:06  -11.544191     1.7e-01
iter: 217  18:33:18  -11.544235     8.9e-03
iter: 218  18:33:30  -11.544239     2.7e-03
iter: 219  18:33:41  -11.544236     2.8e-02
iter: 220  18:33:53  -11.544109     4.0e-01
iter: 221  18:34:04  -11.544245     3.3e-03
iter: 222  18:34:16  -11.544246     3.6e-04

Unoccupied orbitals converged after 222 iterations

Converged after 102 iterations.

Dipole moment: (-0.000002, 0.000017, -0.000016) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.187369)
   1 C  ( 0.000000,  0.000000, -0.187372)
   2 H  ( 0.000000,  0.000000,  0.004151)
   3 H  ( 0.000000,  0.000000,  0.004151)
   4 H  ( 0.000000,  0.000000,  0.004151)
   5 H  ( 0.000000,  0.000000,  0.004151)

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

Kinetic:        +33.901406
Potential:      -34.980801
External:        +0.000000
XC:             -23.968001
Entropy (-ST):   +0.000000
Local:           +0.088607
SIC:             +0.000000
--------------------------
Free energy:    -24.958788
Extrapolated:   -24.958788

Spin contamination: 0.026178 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.47340    1.00000    -23.37084    1.00000
    1    -17.14278    1.00000    -17.69044    1.00000
    2    -14.66360    1.00000    -14.93853    1.00000
    3    -13.58507    1.00000    -13.94584    1.00000
    4    -11.42099    1.00000    -11.61966    1.00000
    5     -9.57186    0.00000    -11.55521    1.00000
    6     -3.50086    0.00000     -4.84486    0.00000
    7     -1.08950    0.00000     -1.97251    1.00000
    8     -0.49590    0.00000     -1.38355    0.00000
    9     -0.40739    0.00000     -1.11888    0.00000
   10      0.18440    0.00000     -0.83107    0.00000
   11      0.32724    0.00000     -0.36965    0.00000
   12      0.59503    0.00000     -0.13211    0.00000
   13      0.60503    0.00000     -0.12749    0.00000
   14      0.61120    0.00000     -0.11514    0.00000
   15      0.67246    0.00000     -0.02082    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.116     1.116   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                13.856     0.056   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:                                0.330     0.330   0.0% |
 Hartree integrate/restrict:                 0.562     0.562   0.0% |
 Poisson:                                    2.925     0.162   0.0% |
  Communicate from 1D:                       0.457     0.457   0.0% |
  Communicate from 2D:                       0.303     0.303   0.0% |
  Communicate to 1D:                         0.394     0.394   0.0% |
  Communicate to 2D:                         0.471     0.471   0.0% |
  FFT 1D:                                    0.442     0.442   0.0% |
  FFT 2D:                                    0.696     0.696   0.0% |
 XC 3D grid:                                 9.895     9.895   0.1% |
 vbar:                                       0.087     0.087   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                9762.287    15.012   0.2% |
 Apply hamiltonian:                          1.830     1.830   0.0% |
 Direct Minimisation step:                9680.305   406.903   4.1% |-|
  Get Search Direction:                   3294.588  3294.588  33.4% |------------|
  Gradient unoccupied orbitals:            519.809   185.016   1.9% ||
   Apply hamiltonian:                      248.742   248.742   2.5% ||
   Orthonormalize:                          86.050     0.122   0.0% |
    calc_s_matrix:                          15.767    15.767   0.2% |
    inverse-cholesky:                       28.755    28.755   0.3% |
    projections:                             0.435     0.435   0.0% |
    rotate_psi_s:                           40.971    40.971   0.4% |
  Inner loop:                             5415.702   268.441   2.7% ||
   Energy and gradients:                  1261.732    50.973   0.5% |
    Unitary gradients:                     100.801   100.801   1.0% |
    e/g grid calculations:                1109.957    65.710   0.7% |
     Apply hamiltonian:                   1044.247  1044.247  10.6% |---|
   Unitary matrix:                           0.307     0.307   0.0% |
   Update Kohn-Sham energy:               3885.223     0.949   0.0% |
    Density:                               270.075     0.031   0.0% |
     Atomic density matrices:               53.444    53.444   0.5% |
     Mix:                                  174.916   174.916   1.8% ||
     Multipole moments:                      6.546     6.546   0.1% |
     Pseudo density:                        35.138    35.109   0.4% |
      Symmetrize density:                    0.028     0.028   0.0% |
    Hamiltonian:                          3614.200     4.099   0.0% |
     Atomic:                                 0.262     0.259   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.534     0.534   0.0% |
     Communicate:                           75.029    75.029   0.8% |
     Hartree integrate/restrict:           114.494   114.494   1.2% |
     New Kinetic Energy:                   394.045   394.045   4.0% |-|
     Poisson:                              580.410    23.516   0.2% |
      Communicate from 1D:                  99.470    99.470   1.0% |
      Communicate from 2D:                  93.356    93.356   0.9% |
      Communicate to 1D:                    81.397    81.397   0.8% |
      Communicate to 2D:                   112.105   112.105   1.1% |
      FFT 1D:                               69.678    69.678   0.7% |
      FFT 2D:                              100.888   100.888   1.0% |
     XC 3D grid:                          2435.133  2435.133  24.7% |---------|
     vbar:                                  10.195    10.195   0.1% |
  Orthonormalize:                           43.304     0.077   0.0% |
   calc_s_matrix:                            8.503     8.503   0.1% |
   inverse-cholesky:                        14.078    14.078   0.1% |
   projections:                              0.252     0.252   0.0% |
   rotate_psi_s:                            20.394    20.394   0.2% |
 Inner loop:                                45.203     2.139   0.0% |
  Energy and gradients:                     10.481     0.406   0.0% |
   Unitary gradients:                        0.827     0.827   0.0% |
   e/g grid calculations:                    9.248     0.611   0.0% |
    Apply hamiltonian:                       8.637     8.637   0.1% |
  Unitary matrix:                            0.002     0.002   0.0% |
  Update Kohn-Sham energy:                  32.580     0.006   0.0% |
   Density:                                  2.419     0.000   0.0% |
    Atomic density matrices:                 0.464     0.464   0.0% |
    Mix:                                     1.507     1.507   0.0% |
    Multipole moments:                       0.085     0.085   0.0% |
    Pseudo density:                          0.362     0.362   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             30.155     0.039   0.0% |
    Atomic:                                  0.002     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.004     0.004   0.0% |
    Communicate:                             0.615     0.615   0.0% |
    Hartree integrate/restrict:              1.141     1.141   0.0% |
    New Kinetic Energy:                      3.557     3.557   0.0% |
    Poisson:                                 5.126     0.240   0.0% |
     Communicate from 1D:                    0.842     0.842   0.0% |
     Communicate from 2D:                    0.917     0.917   0.0% |
     Communicate to 1D:                      0.718     0.718   0.0% |
     Communicate to 2D:                      1.092     1.092   0.0% |
     FFT 1D:                                 0.575     0.575   0.0% |
     FFT 2D:                                 0.740     0.740   0.0% |
    XC 3D grid:                             19.542    19.542   0.2% |
    vbar:                                    0.131     0.131   0.0% |
 Orthonormalize:                             1.244     0.000   0.0% |
  Orthonormalize:                            1.244     0.000   0.0% |
   calc_s_matrix:                            0.222     0.222   0.0% |
   inverse-cholesky:                         0.318     0.318   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.702     0.702   0.0% |
 Subspace diag:                             18.693     0.003   0.0% |
  calc_h_matrix:                            16.430     1.246   0.0% |
   Apply hamiltonian:                       15.184    15.184   0.2% |
  diagonalize:                               0.631     0.631   0.0% |
  rotate_psi:                                1.629     1.629   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      93.878    93.878   1.0% |
-------------------------------------------------------------------
Total:                                              9871.138 100.0%

Memory usage: 7.29 GiB
Date: Wed Aug 16 18:35:11 2023
