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

User:   aes38@compute-51
Date:   Thu Aug 17 12:17:53 2023
Arch:   x86_64
Pid:    546571
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/fd/secondext
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: 327.97 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: 1246.94 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 12:20:20   -24.509009  +0.12  -5.33c   -0.0000
iter:   2 12:21:26   -24.826867  -0.71  -5.35c   -0.0000
iter:   3 12:22:18   -24.851069  -1.09  -4.34c   -0.0000
iter:   4 12:23:18   -24.867237  -0.86  -4.89c   -0.0000
iter:   5 12:24:17   -24.852773  +0.57  -4.69c   -0.0000
iter:   6 12:25:10   -24.816338  +1.22  -4.33c   -0.0000
iter:   7 12:26:03   -24.891368  -1.14  -4.54c   -0.0000
iter:   8 12:26:48   -24.892599  -0.85  -4.34c   +0.0000
iter:   9 12:27:41   -24.893660c -0.59  -5.02c   +0.0000
iter:  10 12:28:26   -24.883250  +0.42  -4.01c   +0.0000
iter:  11 12:29:11   -24.894534  -0.71  -4.53c   -0.0000
iter:  12 12:29:55   -24.895504  -1.28  -4.35c   -0.0000
iter:  13 12:30:41   -24.895494c -0.99  -4.26c   -0.0000
iter:  14 12:31:26   -24.892698c -0.10  -4.07c   -0.0000
iter:  15 12:32:13   -24.895818c -0.92  -4.38c   +0.0000
iter:  16 12:32:58   -24.896373c -2.31  -4.66c   +0.0000
iter:  17 12:33:35   -24.896416c -2.46  -5.07c   +0.0000
iter:  18 12:34:22   -24.896337c -1.50  -4.90c   +0.0000
iter:  19 12:35:08   -24.895805c -0.82  -4.75c   -0.0000
iter:  20 12:35:39   -24.896457c -2.02  -3.96    -0.0000
iter:  21 12:36:15   -24.896509c -2.76  -4.78c   -0.0000
iter:  22 12:36:46   -24.896498c -2.14  -3.64    -0.0000
iter:  23 12:37:24   -24.896343c -1.34  -4.88c   -0.0000
iter:  24 12:37:55   -24.896541c -3.30  -4.06c   -0.0000
iter:  25 12:38:34   -24.896543c -3.29  -4.62c   -0.0000
iter:  26 12:39:04   -24.896540c -2.74  -4.05c   -0.0000
iter:  27 12:39:50   -24.896460c -1.71  -4.97c   -0.0000
iter:  28 12:40:20   -24.896548c -3.30  -4.38c   -0.0000
iter:  29 12:40:50   -24.896551c -4.96  -4.87c   -0.0000
iter:  30 12:41:21   -24.896551c -3.85  -4.72c   -0.0000
iter:  31 12:41:51   -24.896549c -3.25  -4.76c   -0.0000
iter:  32 12:42:20   -24.896552c -4.86  -5.08c   -0.0000
iter:  33 12:42:50   -24.896552c -5.43  -5.55c   -0.0000
iter:  34 12:43:21   -24.896552c -4.96  -5.19c   -0.0000
iter:  35 12:43:53   -24.896552c -4.26  -5.17c   -0.0000
iter:  36 12:44:24   -24.896552c -5.39  -5.72c   -0.0000
iter:  37 12:44:54   -24.896552c -6.08  -5.69c   -0.0000
iter:  38 12:45:25   -24.896552c -5.58  -5.65c   -0.0000
iter:  39 12:45:55   -24.896552c -5.07  -5.30c   -0.0000
iter:  40 12:46:26   -24.896552c -4.65  -5.27c   -0.0000
iter:  41 12:46:57   -24.896552c -6.82  -5.59c   -0.0000
iter:  42 12:47:27   -24.896552c -7.51c -6.43c   -0.0000

Occupied states converged after 105 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  12:47:38  -14.533568     3.6e+00
iter:   2  12:47:51  -14.735302     8.1e+00
iter:   3  12:48:05  -14.815489     8.1e+00
iter:   4  12:48:20  -14.829585     9.4e+00
iter:   5  12:48:34  -14.804112     8.5e+00
iter:   6  12:48:48  -14.766470     1.7e+00
iter:   7  12:49:03  -14.762633     1.4e+01
iter:   8  12:49:17  -14.691728     2.5e+02
iter:   9  12:49:32  -14.825155     1.6e+01
iter:  10  12:49:45  -14.814811     3.0e+01
iter:  11  12:50:00  -14.821549     1.2e+01
iter:  12  12:50:14  -14.810074     4.5e+01
iter:  13  12:50:27  -14.828056     9.2e+00
iter:  14  12:50:41  -14.825762     3.1e+01
iter:  15  12:50:54  -14.834657     9.7e+00
iter:  16  12:51:08  -14.829646     7.5e+00
iter:  17  12:51:22  -14.815098     3.4e+01
iter:  18  12:51:36  -14.829838     3.5e+00
iter:  19  12:51:49  -14.834003     3.5e-01
iter:  20  12:52:03  -14.836080     1.7e+00
iter:  21  12:52:17  -14.834084     6.4e+00
iter:  22  12:52:32  -14.751573     2.1e+02
iter:  23  12:52:45  -14.829251     1.3e+01
iter:  24  12:53:00  -14.836416     6.0e-01
iter:  25  12:53:14  -14.835864     3.8e+00
iter:  26  12:53:27  -14.834023     7.8e+00
iter:  27  12:53:41  -14.826640     2.3e+01
iter:  28  12:53:56  -14.836115     2.1e+00
iter:  29  12:54:10  -14.838593     6.9e-01
iter:  30  12:54:24  -14.837781     2.1e+00
iter:  31  12:54:39  -14.832604     3.1e+00
iter:  32  12:54:53  -14.750105     2.0e+02
iter:  33  12:55:07  -14.829981     8.4e+00
iter:  34  12:55:21  -14.832408     1.3e+01
iter:  35  12:55:35  -14.824697     2.9e+01
iter:  36  12:55:48  -14.813660     5.4e+01
iter:  37  12:56:01  -14.821466     2.2e+01
iter:  38  12:56:14  -14.827829     3.7e+00
iter:  39  12:56:27  -14.824680     1.2e+01
iter:  40  12:56:41  -14.821578     1.5e+01
iter:  41  12:56:54  -14.603626     5.6e+02
iter:  42  12:57:09  -14.811723     3.4e+01
iter:  43  12:57:22  -14.826161     2.4e+01
iter:  44  12:57:37  -14.830903     1.2e+01
iter:  45  12:57:51  -14.823116     2.2e+01
iter:  46  12:58:04  -14.721948     2.8e+02
iter:  47  12:58:18  -14.828570     9.1e+00
iter:  48  12:58:32  -14.836006     1.9e+00
iter:  49  12:58:47  -14.837778     9.4e-01
iter:  50  12:59:01  -14.814527     5.7e+01
iter:  51  12:59:15  -14.816348     5.2e+01
iter:  52  12:59:29  -14.837730     1.8e+00
iter:  53  12:59:43  -14.839186     1.5e-01
iter:  54  12:59:57  -14.837757     4.8e+00
iter:  55  13:00:10  -14.834386     1.2e+01
iter:  56  13:00:24  -14.837559     1.0e+00
iter:  57  13:00:38  -14.838647     3.4e-01
iter:  58  13:00:53  -14.831857     1.6e+01
iter:  59  13:01:06  -14.836660     2.8e+00
iter:  60  13:01:21  -14.838510     1.2e+00
iter:  61  13:01:35  -14.839483     5.5e-01
iter:  62  13:01:49  -14.838797     1.4e+00
iter:  63  13:02:02  -14.838957     4.4e-01
iter:  64  13:02:17  -14.832658     1.7e+01
iter:  65  13:02:32  -14.836039     1.1e+01
iter:  66  13:02:45  -14.840024     4.5e-01
iter:  67  13:02:59  -14.840158     2.7e-01
iter:  68  13:03:14  -14.839614     1.5e+00
iter:  69  13:03:28  -14.839360     1.7e+00
iter:  70  13:03:43  -14.839835     3.2e-01
iter:  71  13:03:56  -14.840027     2.3e-01
iter:  72  13:04:10  -14.839981     3.7e-01
iter:  73  13:04:25  -14.822600     4.7e+01
iter:  74  13:04:41  -14.839466     1.8e+00
iter:  75  13:04:55  -14.840231     7.9e-02
iter:  76  13:05:08  -14.839930     8.5e-01
iter:  77  13:05:24  -14.839948     7.2e-01
iter:  78  13:05:38  -14.838794     3.8e+00
iter:  79  13:05:52  -14.840230     5.8e-02
iter:  80  13:06:07  -14.840284     9.4e-03
iter:  81  13:06:22  -14.840169     2.1e-01
iter:  82  13:06:37  -14.840025     3.7e-01
iter:  83  13:06:53  -14.833585     1.8e+01
iter:  84  13:07:06  -14.840156     2.0e-01
iter:  85  13:07:22  -14.840261     4.8e-02
iter:  86  13:07:36  -14.840304     6.0e-02
iter:  87  13:07:50  -14.840267     1.5e-01
iter:  88  13:08:04  -14.840294     2.7e-02
iter:  89  13:08:19  -14.840308     1.6e-02
iter:  90  13:08:33  -14.840156     4.6e-01
iter:  91  13:08:46  -14.840295     7.5e-02
iter:  92  13:08:59  -14.840330     5.1e-03
iter:  93  13:09:14  -14.840308     2.7e-02
iter:  94  13:09:27  -14.840250     1.8e-01
iter:  95  13:09:41  -14.839907     6.9e-01
iter:  96  13:09:54  -14.840109     5.2e-02
iter:  97  13:10:08  -14.840111     2.1e-01
iter:  98  13:10:22  -14.839961     6.8e-01
iter:  99  13:10:36  -14.830899     2.2e+01
iter: 100  13:10:50  -14.838152     3.9e+00
iter: 101  13:11:03  -14.838500     2.5e+00
iter: 102  13:11:17  -14.818201     4.6e+01
iter: 103  13:11:30  -14.794843     9.3e+01
iter: 104  13:11:44  -14.790220     9.6e+01
iter: 105  13:11:58  -14.797489     1.1e+02
iter: 106  13:12:12  -14.829400     1.4e+01
iter: 107  13:12:25  -14.796596     1.2e+02
iter: 108  13:12:39  -14.837014     5.9e+00
iter: 109  13:12:54  -14.838178     2.3e+00
iter: 110  13:13:07  -14.835870     7.5e+00
iter: 111  13:13:21  -14.829864     2.1e+01
iter: 112  13:13:35  -14.551285     7.3e+02
iter: 113  13:13:50  -14.817035     4.4e+01
iter: 114  13:14:03  -14.816572     6.0e+01
iter: 115  13:14:17  -14.838627     1.4e+00
iter: 116  13:14:30  -14.830228     2.4e+01
iter: 117  13:14:44  -14.820537     4.9e+01
iter: 118  13:14:56  -14.821809     5.0e+01
iter: 119  13:15:10  -14.832691     1.8e+01
iter: 120  13:15:23  -14.839004     2.0e+00
iter: 121  13:15:38  -14.840176     3.7e-01
iter: 122  13:15:52  -14.839299     3.1e+00
iter: 123  13:16:05  -14.830419     2.8e+01
iter: 124  13:16:19  -14.839241     1.9e+00
iter: 125  13:16:33  -14.839976     5.5e-01
iter: 126  13:16:46  -14.839163     3.9e+00
iter: 127  13:17:00  -14.839250     4.0e+00
iter: 128  13:17:13  -14.826155     4.1e+01
iter: 129  13:17:27  -14.840043     1.2e+00
iter: 130  13:17:40  -14.840430     3.2e-01
iter: 131  13:17:54  -14.840397     2.9e-01
iter: 132  13:18:08  -14.839484     1.2e+00
iter: 133  13:18:22  -14.829463     3.2e+01
iter: 134  13:18:36  -14.839711     1.3e+00
iter: 135  13:18:49  -14.840310     1.3e-01
iter: 136  13:19:04  -14.839693     1.1e+00
iter: 137  13:19:18  -14.839753     1.9e+00
iter: 138  13:19:32  -14.839693     2.2e+00
iter: 139  13:19:45  -14.840551     6.7e-02
iter: 140  13:20:00  -14.840442     4.1e-01
iter: 141  13:20:13  -14.840057     9.4e-01
iter: 142  13:20:26  -14.831111     2.3e+01
iter: 143  13:20:39  -14.839986     5.9e-01
iter: 144  13:20:54  -14.840383     3.5e-02
iter: 145  13:21:07  -14.840308     5.5e-01
iter: 146  13:21:21  -14.840082     8.8e-01
iter: 147  13:21:35  -14.825646     4.3e+01
iter: 148  13:21:48  -14.839761     9.3e-01
iter: 149  13:22:02  -14.840316     3.0e-02
iter: 150  13:22:16  -14.840224     8.8e-01
iter: 151  13:22:29  -14.840506     2.1e-01
iter: 152  13:22:43  -14.839404     2.9e+00
iter: 153  13:22:57  -14.840517     2.4e-02
iter: 154  13:23:10  -14.840561     3.0e-02
iter: 155  13:23:24  -14.840516     2.3e-01
iter: 156  13:23:37  -14.840512     1.6e-01
iter: 157  13:23:52  -14.838121     6.4e+00
iter: 158  13:24:05  -14.840350     7.2e-02
iter: 159  13:24:18  -14.840289     6.6e-01
iter: 160  13:24:33  -14.840293     8.1e-01
iter: 161  13:24:47  -14.839837     1.7e+00
iter: 162  13:25:01  -14.840430     1.2e-01
iter: 163  13:25:15  -14.840499     3.1e-02
iter: 164  13:25:29  -14.840424     1.5e-01
iter: 165  13:25:45  -14.840388     2.4e-01
iter: 166  13:25:58  -14.833946     2.0e+01
iter: 167  13:26:11  -14.840060     1.1e+00
iter: 168  13:26:25  -14.840453     1.6e-02
iter: 169  13:26:38  -14.839983     1.3e+00
iter: 170  13:26:52  -14.839974     1.4e+00
iter: 171  13:27:07  -14.836186     1.2e+01
iter: 172  13:27:21  -14.840265     1.7e-01
iter: 173  13:27:35  -14.840386     2.0e-02
iter: 174  13:27:49  -14.840183     7.2e-01
iter: 175  13:28:02  -14.840027     9.5e-01
iter: 176  13:28:16  -14.839226     3.0e+00
iter: 177  13:28:30  -14.840142     2.1e-01
iter: 178  13:28:44  -14.840338     4.3e-02
iter: 179  13:28:58  -14.840279     1.2e-01
iter: 180  13:29:11  -14.840287     2.6e-01
iter: 181  13:29:25  -14.819721     6.1e+01
iter: 182  13:29:38  -14.840152     5.5e-01
iter: 183  13:29:53  -14.840403     3.0e-02
iter: 184  13:30:08  -14.840216     7.4e-01
iter: 185  13:30:22  -14.840321     3.6e-01
iter: 186  13:30:36  -14.839043     3.8e+00
iter: 187  13:30:50  -14.840453     4.0e-02
iter: 188  13:31:04  -14.840485     1.2e-01
iter: 189  13:31:18  -14.840448     3.0e-01
iter: 190  13:31:32  -14.840011     1.5e+00
iter: 191  13:31:47  -14.840379     1.7e-01
iter: 192  13:32:01  -14.840460     7.3e-02
iter: 193  13:32:16  -14.840471     5.8e-02
iter: 194  13:32:30  -14.840407     2.0e-01
iter: 195  13:32:44  -14.836554     1.1e+01
iter: 196  13:32:58  -14.840376     1.6e-01
iter: 197  13:33:12  -14.840486     4.8e-02
iter: 198  13:33:26  -14.840382     5.0e-01
iter: 199  13:33:40  -14.840011     1.6e+00
iter: 200  13:33:54  -14.840445     1.5e-01
iter: 201  13:34:08  -14.840465     4.8e-02
iter: 202  13:34:22  -14.840051     9.8e-01
iter: 203  13:34:37  -14.836785     9.9e+00
iter: 204  13:34:51  -14.840202     5.4e-01
iter: 205  13:35:05  -14.840449     1.9e-02
iter: 206  13:35:20  -14.840165     7.6e-01
iter: 207  13:35:34  -14.840025     1.0e+00
iter: 208  13:35:48  -14.823881     4.8e+01
iter: 209  13:36:03  -14.839893     5.8e-01
iter: 210  13:36:16  -14.839873     1.2e+00
iter: 211  13:36:30  -14.837302     8.8e+00
iter: 212  13:36:45  -14.836412     1.0e+01
iter: 213  13:37:00  -14.820425     5.4e+01
iter: 214  13:37:14  -14.839329     2.9e-01
iter: 215  13:37:28  -14.839431     1.8e+00
iter: 216  13:37:42  -14.838522     3.4e+00
iter: 217  13:37:55  -14.808928     9.0e+01
iter: 218  13:38:10  -14.838923     1.3e+00
iter: 219  13:38:24  -14.838145     5.6e+00
iter: 220  13:38:38  -14.835299     1.4e+01
iter: 221  13:38:52  -14.830592     2.5e+01
iter: 222  13:39:08  -14.837851     2.0e+00
iter: 223  13:39:22  -14.838429     1.6e+00
iter: 224  13:39:36  -14.761338     2.3e+02
iter: 225  13:39:50  -14.837488     3.4e+00
iter: 226  13:40:05  -14.838500     2.5e+00
iter: 227  13:40:19  -14.834814     1.4e+01
iter: 228  13:40:34  -14.833071     1.9e+01
iter: 229  13:40:49  -14.827880     2.8e+01
iter: 230  13:41:04  -14.829311     1.9e+01
iter: 231  13:41:17  -14.822685     3.0e+01
iter: 232  13:41:31  -14.782949     1.5e+02
iter: 233  13:41:44  -14.793101     1.1e+02
iter: 234  13:41:58  -14.467794     1.1e+03
iter: 235  13:42:13  -14.817017     5.4e+01
iter: 236  13:42:27  -14.837533     7.1e-01
iter: 237  13:42:41  -14.837510     1.8e+00
iter: 238  13:42:54  -14.718759     3.5e+02
iter: 239  13:43:08  -14.831805     1.5e+01
iter: 240  13:43:22  -14.824395     4.3e+01
iter: 241  13:43:37  -14.822343     4.7e+01
iter: 242  13:43:50  -14.738389     3.0e+02
iter: 243  13:44:04  -14.837789     9.4e-01
iter: 244  13:44:18  -14.836312     4.4e+00
iter: 245  13:44:31  -14.820075     5.4e+01
iter: 246  13:44:45  -14.736747     3.0e+02
iter: 247  13:44:59  -14.838338     1.1e+00
iter: 248  13:45:10  -14.839304     3.1e-01
iter: 249  13:45:20  -14.837682     6.5e+00
iter: 250  13:45:30  -14.828538     3.1e+01
iter: 251  13:45:40  -14.835497     9.4e+00
iter: 252  13:45:50  -14.839252     5.3e-01
iter: 253  13:46:00  -14.832304     2.1e+01
iter: 254  13:46:10  -14.833522     1.9e+01
iter: 255  13:46:20  -14.838704     4.5e+00
iter: 256  13:46:30  -14.839873     1.1e+00
iter: 257  13:46:40  -14.839589     1.2e+00
iter: 258  13:46:49  -14.832551     2.1e+01
iter: 259  13:47:00  -14.839108     2.6e+00
iter: 260  13:47:10  -14.840014     8.8e-01
iter: 261  13:47:20  -14.840234     2.5e-01
iter: 262  13:47:30  -14.837123     9.2e+00
iter: 263  13:47:40  -14.840166     3.9e-01
iter: 264  13:47:50  -14.840223     3.1e-01
iter: 265  13:48:01  -14.840127     5.1e-01
iter: 266  13:48:11  -14.836310     1.2e+01
iter: 267  13:48:21  -14.840001     8.4e-01
iter: 268  13:48:31  -14.840234     2.6e-01
iter: 269  13:48:41  -14.840070     6.9e-01
iter: 270  13:48:51  -14.836747     1.0e+01
iter: 271  13:49:01  -14.839508     2.1e+00
iter: 272  13:49:10  -14.840184     1.5e-01
iter: 273  13:49:20  -14.840073     4.8e-01
iter: 274  13:49:31  -14.836154     1.2e+01
iter: 275  13:49:41  -14.839824     1.4e+00
iter: 276  13:49:51  -14.840311     2.5e-02
iter: 277  13:50:01  -14.840180     3.7e-01
iter: 278  13:50:11  -14.839686     1.9e+00
iter: 279  13:50:21  -14.838931     3.9e+00
iter: 280  13:50:32  -14.840283     3.8e-02
iter: 281  13:50:42  -14.840327     2.9e-02
iter: 282  13:50:52  -14.840340     9.1e-02
iter: 283  13:51:02  -14.839440     2.5e+00
iter: 284  13:51:13  -14.840302     1.5e-01
iter: 285  13:51:23  -14.840371     2.6e-02
iter: 286  13:51:33  -14.840276     3.0e-01
iter: 287  13:51:43  -14.840173     5.3e-01
iter: 288  13:51:53  -14.838431     5.5e+00
iter: 289  13:52:08  -14.840161     2.2e-01
iter: 290  13:52:23  -14.840258     7.4e-02
iter: 291  13:52:37  -14.839989     9.6e-01
iter: 292  13:52:52  -14.840164     4.2e-01
iter: 293  13:53:07  -14.823140     5.0e+01
iter: 294  13:53:21  -14.840060     4.8e-01
iter: 295  13:53:33  -14.840280     2.1e-02
iter: 296  13:53:43  -14.839922     1.3e+00
iter: 297  13:53:53  -14.840023     8.7e-01
iter: 298  13:54:08  -14.839842     1.1e+00
iter: 299  13:54:22  -14.840273     3.1e-02
iter: 300  13:54:34  -14.840114     5.8e-01
iter: 301  13:54:46  -14.837987     6.5e+00
iter: 302  13:54:58  -14.840232     2.4e-01
iter: 303  13:55:10  -14.840348     1.1e-02
iter: 304  13:55:22  -14.840254     3.1e-01
iter: 305  13:55:34  -14.840276     1.9e-01
iter: 306  13:55:46  -14.824502     4.7e+01
iter: 307  13:55:58  -14.840114     5.1e-01
iter: 308  13:56:10  -14.840325     1.3e-02
iter: 309  13:56:22  -14.839962     1.2e+00
iter: 310  13:56:34  -14.840160     6.2e-01
iter: 311  13:56:46  -14.839845     1.3e+00
iter: 312  13:56:58  -14.840325     1.7e-02
iter: 313  13:57:10  -14.840326     1.4e-01
iter: 314  13:57:21  -14.840372     4.8e-02
iter: 315  13:57:33  -14.836071     1.3e+01
iter: 316  13:57:45  -14.840253     3.5e-01
iter: 317  13:57:57  -14.840334     1.6e-01
iter: 318  13:58:09  -14.840139     7.4e-01
iter: 319  13:58:21  -14.839924     1.4e+00
iter: 320  13:58:33  -14.840297     1.5e-01
iter: 321  13:58:45  -14.840361     5.2e-02
iter: 322  13:58:57  -14.840390     4.0e-02
iter: 323  13:59:09  -14.840374     1.4e-01
iter: 324  13:59:23  -14.839817     1.8e+00
iter: 325  13:59:35  -14.840417     2.1e-02
iter: 326  13:59:47  -14.840426     2.1e-03
iter: 327  13:59:59  -14.840407     5.7e-02
iter: 328  14:00:12  -14.840421     1.0e-02
iter: 329  14:00:24  -14.840347     2.0e-01
iter: 330  14:00:35  -14.840418     1.2e-03
iter: 331  14:00:47  -14.840413     3.2e-02
iter: 332  14:00:58  -14.840415     3.8e-02
iter: 333  14:01:10  -14.840352     2.2e-01

Unoccupied orbitals did not converge after 333 iterations

Converged after 42 iterations.

Dipole moment: (-0.000000, 0.000003, -0.000002) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.151872)
   1 C  ( 0.000000,  0.000000, -0.151872)
   2 H  ( 0.000000,  0.000000,  0.005972)
   3 H  ( 0.000000,  0.000000,  0.005972)
   4 H  ( 0.000000,  0.000000,  0.005972)
   5 H  ( 0.000000,  0.000000,  0.005972)

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

Kinetic:        +33.713940
Potential:      -34.844841
External:        +0.000000
XC:             -23.854411
Entropy (-ST):   +0.000000
Local:           +0.088760
SIC:             +0.000000
--------------------------
Free energy:    -24.896552
Extrapolated:   -24.896552

Spin contamination: 0.952643 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.56985    1.00000    -23.40232    1.00000
    1    -17.33265    1.00000    -17.63783    1.00000
    2    -14.79880    1.00000    -14.92949    1.00000
    3    -13.75329    1.00000    -13.90249    1.00000
    4    -11.57298    1.00000    -11.59479    1.00000
    5     -9.69398    0.00000    -11.55975    1.00000
    6     -3.67287    0.00000     -5.15090    0.00000
    7     -1.95807    1.00000     -1.29339    0.00000
    8     -1.39966    0.00000     -0.59850    0.00000
    9     -1.08555    0.00000     -0.54559    0.00000
   10     -0.81106    0.00000     -0.14469    0.00000
   11     -0.36300    0.00000      0.25530    0.00000
   12     -0.15342    0.00000      0.45280    0.00000
   13     -0.14250    0.00000      0.58511    0.00000
   14     -0.09396    0.00000      0.58721    0.00000
   15      0.08356    0.00000      0.59454    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.384     0.384   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.124     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:                                0.173     0.173   0.0% |
 Hartree integrate/restrict:                 0.171     0.171   0.0% |
 Poisson:                                    0.782     0.100   0.0% |
  Communicate from 1D:                       0.127     0.127   0.0% |
  Communicate from 2D:                       0.131     0.131   0.0% |
  Communicate to 1D:                         0.087     0.087   0.0% |
  Communicate to 2D:                         0.138     0.138   0.0% |
  FFT 1D:                                    0.071     0.071   0.0% |
  FFT 2D:                                    0.128     0.128   0.0% |
 XC 3D grid:                                 2.985     2.985   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                6176.150     6.358   0.1% |
 Apply hamiltonian:                          1.636     1.636   0.0% |
 Direct Minimisation step:                6160.460   429.068   6.9% |--|
  Get Search Direction:                   4290.198  4290.198  69.0% |---------------------------|
  Gradient unoccupied orbitals:            602.553   145.793   2.3% ||
   Apply hamiltonian:                      371.001   371.001   6.0% |-|
   Orthonormalize:                          85.760     0.197   0.0% |
    calc_s_matrix:                          16.543    16.543   0.3% |
    inverse-cholesky:                       29.465    29.465   0.5% |
    projections:                             0.117     0.117   0.0% |
    rotate_psi_s:                           39.437    39.437   0.6% |
  Inner loop:                              827.056    46.014   0.7% |
   Energy and gradients:                   227.308     3.448   0.1% |
    Unitary gradients:                      24.353    24.353   0.4% |
    e/g grid calculations:                 199.507     4.895   0.1% |
     Apply hamiltonian:                    194.613   194.613   3.1% ||
   Unitary matrix:                           0.055     0.055   0.0% |
   Update Kohn-Sham energy:                553.679     0.005   0.0% |
    Density:                                46.058     0.017   0.0% |
     Atomic density matrices:                8.156     8.156   0.1% |
     Mix:                                   31.157    31.157   0.5% |
     Multipole moments:                      2.128     2.128   0.0% |
     Pseudo density:                         4.600     4.596   0.1% |
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                           507.616     0.309   0.0% |
     Atomic:                                 0.027     0.027   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.043     0.043   0.0% |
     Communicate:                           17.166    17.166   0.3% |
     Hartree integrate/restrict:            14.911    14.911   0.2% |
     New Kinetic Energy:                    75.335    75.335   1.2% |
     Poisson:                               75.076     4.312   0.1% |
      Communicate from 1D:                  12.047    12.047   0.2% |
      Communicate from 2D:                  10.829    10.829   0.2% |
      Communicate to 1D:                    11.624    11.624   0.2% |
      Communicate to 2D:                    15.080    15.080   0.2% |
      FFT 1D:                                8.600     8.600   0.1% |
      FFT 2D:                               12.584    12.584   0.2% |
     XC 3D grid:                           323.680   323.680   5.2% |-|
     vbar:                                   1.068     1.068   0.0% |
  Orthonormalize:                           11.585     0.042   0.0% |
   calc_s_matrix:                            2.184     2.184   0.0% |
   inverse-cholesky:                         4.350     4.350   0.1% |
   projections:                              0.007     0.007   0.0% |
   rotate_psi_s:                             5.002     5.002   0.1% |
 Inner loop:                                 7.338     0.895   0.0% |
  Energy and gradients:                      1.898     0.072   0.0% |
   Unitary gradients:                        0.185     0.185   0.0% |
   e/g grid calculations:                    1.642     0.050   0.0% |
    Apply hamiltonian:                       1.592     1.592   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.545     0.000   0.0% |
   Density:                                  0.347     0.000   0.0% |
    Atomic density matrices:                 0.019     0.019   0.0% |
    Mix:                                     0.291     0.291   0.0% |
    Multipole moments:                       0.005     0.005   0.0% |
    Pseudo density:                          0.032     0.032   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.198     0.002   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:                             0.126     0.126   0.0% |
    Hartree integrate/restrict:              0.122     0.122   0.0% |
    New Kinetic Energy:                      0.616     0.616   0.0% |
    Poisson:                                 0.608     0.033   0.0% |
     Communicate from 1D:                    0.106     0.106   0.0% |
     Communicate from 2D:                    0.092     0.092   0.0% |
     Communicate to 1D:                      0.090     0.090   0.0% |
     Communicate to 2D:                      0.109     0.109   0.0% |
     FFT 1D:                                 0.074     0.074   0.0% |
     FFT 2D:                                 0.104     0.104   0.0% |
    XC 3D grid:                              2.703     2.703   0.0% |
    vbar:                                    0.020     0.020   0.0% |
 Orthonormalize:                             0.358     0.000   0.0% |
  Orthonormalize:                            0.358     0.001   0.0% |
   calc_s_matrix:                            0.063     0.063   0.0% |
   inverse-cholesky:                         0.120     0.120   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.174     0.174   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      33.940    33.940   0.5% |
-------------------------------------------------------------------
Total:                                              6214.600 100.0%

Memory usage: 2.92 GiB
Date: Thu Aug 17 14:01:28 2023
