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

User:   aes38@compute-50
Date:   Thu Aug 17 12:17:57 2023
Arch:   x86_64
Pid:    360166
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/fd/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 337.34 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: 1247.55 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 12:19:42   -26.295659  -0.67  -3.79    +0.0000
iter:   2 12:20:26   -26.343159  -1.46  -3.73    +0.0000
iter:   3 12:21:12   -26.345147  -1.68  -4.63c   +0.0000
iter:   4 12:21:57   -26.345849c -1.68  -5.26c   +0.0000
iter:   5 12:22:35   -26.345763c -1.19  -4.94c   -0.0000
iter:   6 12:23:13   -26.346033c -3.01  -5.72c   -0.0000
iter:   7 12:23:49   -26.346044c -2.58  -5.31c   -0.0000
iter:   8 12:24:28   -26.346009c -1.81  -4.89c   +0.0000
iter:   9 12:25:05   -26.345593c -0.96  -5.04c   +0.0000
iter:  10 12:25:37   -26.346077c -2.86  -4.20c   +0.0000
iter:  11 12:26:09   -26.346085c -4.44  -4.79c   +0.0000
iter:  12 12:26:38   -26.346084c -2.89  -4.29c   +0.0000
iter:  13 12:27:08   -26.346054c -2.03  -4.54c   +0.0000
iter:  14 12:27:39   -26.346089c -3.45  -5.18c   +0.0000
iter:  15 12:28:08   -26.346091c -4.94  -5.30c   +0.0000
iter:  16 12:28:38   -26.346091c -4.06  -5.05c   +0.0000
iter:  17 12:29:09   -26.346091c -4.25  -5.18c   +0.0000
iter:  18 12:29:39   -26.346089c -3.33  -5.11c   +0.0000
iter:  19 12:30:09   -26.346091c -5.68  -5.32c   +0.0000
iter:  20 12:30:41   -26.346091c -6.85  -6.11c   +0.0000
iter:  21 12:31:10   -26.346091c -5.26  -5.59c   +0.0000
iter:  22 12:31:40   -26.346091c -4.49  -5.86c   +0.0000
iter:  23 12:32:10   -26.346091c -6.04  -6.12c   +0.0000
iter:  24 12:32:40   -26.346091c -7.21  -6.70c   +0.0000
iter:  25 12:33:09   -26.346091c -6.64  -6.29c   +0.0000
iter:  26 12:33:39   -26.346091c -6.46  -6.49c   +0.0000
iter:  27 12:34:10   -26.346091c -6.88  -6.72c   +0.0000
iter:  28 12:34:40   -26.346091c -8.39c -7.01c   +0.0000

Occupied states converged after 45 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  12:34:52   -8.769926     4.4e-01
iter:   2  12:35:04   -8.784022     7.7e-01
iter:   3  12:35:17   -8.773701     8.3e+00
iter:   4  12:35:31   -8.783529     4.5e+00
iter:   5  12:35:45   -8.781703     1.7e+01
iter:   6  12:35:59   -8.772527     4.0e+01
iter:   7  12:36:13   -8.782634     1.2e+01
iter:   8  12:36:26   -8.786939     3.6e+00
iter:   9  12:36:40   -8.785391     1.0e+01
iter:  10  12:36:54   -8.755536     9.2e+01
iter:  11  12:37:07   -8.788548     1.9e+00
iter:  12  12:37:21   -8.788654     2.4e+00
iter:  13  12:37:35   -8.786203     1.0e+01
iter:  14  12:37:49   -8.786812     7.7e+00
iter:  15  12:38:03   -8.789547     2.8e-01
iter:  16  12:38:17   -8.789680     7.1e-02
iter:  17  12:38:30   -8.789039     1.9e+00
iter:  18  12:38:44   -8.782382     2.1e+01
iter:  19  12:38:59   -8.789518     7.2e-01
iter:  20  12:39:12   -8.789792     2.1e-02
iter:  21  12:39:26   -8.789495     8.9e-01
iter:  22  12:39:41   -8.789525     8.2e-01
iter:  23  12:39:54   -8.771769     5.1e+01
iter:  24  12:40:08   -8.789613     5.0e-01
iter:  25  12:40:22   -8.789787     5.7e-02
iter:  26  12:40:36   -8.789609     6.3e-01
iter:  27  12:40:50   -8.789270     1.5e+00
iter:  28  12:41:04   -8.789443     1.0e+00
iter:  29  12:41:17   -8.789817     2.8e-02
iter:  30  12:41:31   -8.789748     2.4e-01
iter:  31  12:41:45   -8.789760     2.4e-01
iter:  32  12:41:59   -8.786723     8.5e+00
iter:  33  12:42:12   -8.789806     9.3e-02
iter:  34  12:42:27   -8.789846     3.0e-03
iter:  35  12:42:40   -8.789821     7.7e-02
iter:  36  12:42:53   -8.789372     1.3e+00
iter:  37  12:43:06   -8.789759     2.5e-01
iter:  38  12:43:21   -8.789830     5.8e-02
iter:  39  12:43:34   -8.789800     1.3e-01
iter:  40  12:43:49   -8.789026     2.3e+00
iter:  41  12:44:02   -8.789762     2.2e-01
iter:  42  12:44:15   -8.789833     3.6e-02
iter:  43  12:44:30   -8.789769     2.0e-01
iter:  44  12:44:43   -8.789107     2.1e+00
iter:  45  12:44:58   -8.789648     5.4e-01
iter:  46  12:45:12   -8.789823     5.4e-02
iter:  47  12:45:26   -8.789758     2.3e-01
iter:  48  12:45:40   -8.789513     8.7e-01
iter:  49  12:45:54   -8.789353     1.3e+00
iter:  50  12:46:08   -8.789713     2.5e-01
iter:  51  12:46:23   -8.789755     1.4e-01
iter:  52  12:46:36   -8.789657     3.3e-01
iter:  53  12:46:50   -8.788699     3.1e+00
iter:  54  12:47:04   -8.789491     8.0e-01
iter:  55  12:47:18   -8.789706     1.9e-01
iter:  56  12:47:32   -8.789608     4.4e-01
iter:  57  12:47:46   -8.784035     1.5e+01
iter:  58  12:48:00   -8.789399     5.7e-01
iter:  59  12:48:12   -8.789245     1.0e+00
iter:  60  12:48:27   -8.787832     4.8e+00
iter:  61  12:48:41   -8.785260     1.2e+01
iter:  62  12:48:54   -8.781294     1.8e+01
iter:  63  12:49:08   -8.782436     5.3e+00
iter:  64  12:49:21   -8.775962     9.8e+00
iter:  65  12:49:35   -8.766695     2.0e+01
iter:  66  12:49:49   -8.748944     5.6e+01
iter:  67  12:50:03   -8.739669     7.4e+01
iter:  68  12:50:17   -8.725703     1.1e+02
iter:  69  12:50:31   -8.744666     7.8e+01
iter:  70  12:50:45   -8.768031     3.1e+01
iter:  71  12:50:58   -8.363490     1.2e+03
iter:  72  12:51:12   -8.785749     1.3e+00
iter:  73  12:51:26   -8.787062     2.9e+00
iter:  74  12:51:39   -8.759983     8.1e+01
iter:  75  12:51:53   -8.766904     6.3e+01
iter:  76  12:52:05   -8.787949     2.2e+00
iter:  77  12:52:19   -8.788699     6.9e-01
iter:  78  12:52:33   -8.782128     2.1e+01
iter:  79  12:52:47   -8.783124     1.7e+01
iter:  80  12:53:00   -8.716319     2.1e+02
iter:  81  12:53:15   -8.788327     1.7e+00
iter:  82  12:53:28   -8.789034     4.2e-01
iter:  83  12:53:42   -8.787692     5.0e+00
iter:  84  12:53:56   -8.785067     1.2e+01
iter:  85  12:54:09   -8.786621     7.2e+00
iter:  86  12:54:22   -8.788929     8.0e-01
iter:  87  12:54:35   -8.787939     3.6e+00
iter:  88  12:54:49   -8.779026     2.8e+01
iter:  89  12:55:02   -8.788720     1.7e+00
iter:  90  12:55:16   -8.789120     8.9e-01
iter:  91  12:55:30   -8.788450     2.5e+00
iter:  92  12:55:43   -8.780089     2.7e+01
iter:  93  12:55:57   -8.788215     2.0e+00
iter:  94  12:56:11   -8.788943     5.0e-01
iter:  95  12:56:24   -8.788971     2.4e-01
iter:  96  12:56:38   -8.775672     3.9e+01
iter:  97  12:56:51   -8.784812     1.2e+01
iter:  98  12:57:05   -8.788236     1.7e+00
iter:  99  12:57:19   -8.786908     5.6e+00
iter: 100  12:57:33   -8.781374     2.1e+01
iter: 101  12:57:47   -8.775698     3.1e+01
iter: 102  12:58:00   -8.786469     1.6e+00
iter: 103  12:58:13   -8.785151     8.2e+00
iter: 104  12:58:27   -8.781967     1.7e+01
iter: 105  12:58:41   -8.753837     1.0e+02
iter: 106  12:58:55   -8.779488     2.4e+01
iter: 107  12:59:08   -8.788032     1.2e+00
iter: 108  12:59:22   -8.787328     4.8e+00
iter: 109  12:59:36   -8.780824     2.3e+01
iter: 110  12:59:49   -8.783875     1.4e+01
iter: 111  13:00:02   -8.779288     2.6e+01
iter: 112  13:00:16   -8.786876     2.9e+00
iter: 113  13:00:30   -8.786206     6.4e+00
iter: 114  13:00:43   -8.784947     1.2e+01
iter: 115  13:00:57   -8.781587     2.0e+01
iter: 116  13:01:10   -8.789016     6.3e-01
iter: 117  13:01:25   -8.788242     3.3e+00
iter: 118  13:01:39   -8.787280     5.8e+00
iter: 119  13:01:52   -8.708763     2.3e+02
iter: 120  13:02:06   -8.785232     7.6e+00
iter: 121  13:02:20   -8.786943     4.2e+00
iter: 122  13:02:32   -8.783175     1.5e+01
iter: 123  13:02:46   -8.770247     5.3e+01
iter: 124  13:02:59   -8.787635     3.9e+00
iter: 125  13:03:12   -8.787865     3.8e+00
iter: 126  13:03:25   -8.786845     6.0e+00
iter: 127  13:03:39   -8.738224     1.4e+02
iter: 128  13:03:53   -8.784087     7.2e+00
iter: 129  13:04:06   -8.786121     1.9e+00
iter: 130  13:04:20   -8.782719     1.1e+01
iter: 131  13:04:34   -8.770831     4.7e+01
iter: 132  13:04:47   -8.771173     4.6e+01
iter: 133  13:05:00   -8.765946     5.9e+01
iter: 134  13:05:14   -8.784727     9.0e+00
iter: 135  13:05:28   -8.785857     7.5e+00
iter: 136  13:05:42   -8.783918     1.2e+01
iter: 137  13:05:55   -8.787091     2.8e+00
iter: 138  13:06:09   -8.788194     7.8e-02
iter: 139  13:06:22   -8.785833     7.3e+00
iter: 140  13:06:36   -8.781610     1.8e+01
iter: 141  13:06:49   -8.788361     5.8e-01
iter: 142  13:07:03   -8.788865     3.8e-02
iter: 143  13:07:16   -8.788809     9.7e-01
iter: 144  13:07:30   -8.779816     2.7e+01
iter: 145  13:07:43   -8.788269     4.9e-01
iter: 146  13:07:57   -8.788597     1.5e-01
iter: 147  13:08:11   -8.785928     8.1e+00
iter: 148  13:08:23   -8.786532     6.3e+00
iter: 149  13:08:37   -8.788713     6.7e-01
iter: 150  13:08:50   -8.788995     3.9e-01
iter: 151  13:09:03   -8.788806     9.0e-01
iter: 152  13:09:17   -8.777703     3.3e+01
iter: 153  13:09:31   -8.787822     2.4e+00
iter: 154  13:09:45   -8.788426     5.0e-01
iter: 155  13:09:58   -8.786719     4.9e+00
iter: 156  13:10:11   -8.786304     5.8e+00
iter: 157  13:10:24   -8.773930     4.1e+01
iter: 158  13:10:38   -8.787557     8.7e-01
iter: 159  13:10:52   -8.785247     9.2e+00
iter: 160  13:11:05   -8.785862     8.0e+00
iter: 161  13:11:19   -8.764167     6.9e+01
iter: 162  13:11:33   -8.787794     1.2e+00
iter: 163  13:11:47   -8.788308     1.1e-01
iter: 164  13:12:00   -8.788119     1.1e+00
iter: 165  13:12:14   -8.788104     1.1e+00
iter: 166  13:12:28   -8.774122     4.1e+01
iter: 167  13:12:42   -8.787565     1.8e+00
iter: 168  13:12:55   -8.788207     1.3e-01
iter: 169  13:13:08   -8.787738     1.2e+00
iter: 170  13:13:22   -8.787749     1.1e+00
iter: 171  13:13:36   -8.776365     3.2e+01
iter: 172  13:13:49   -8.787953     2.2e-01
iter: 173  13:14:03   -8.788095     9.8e-03
iter: 174  13:14:17   -8.787952     5.0e-01
iter: 175  13:14:31   -8.781802     1.8e+01
iter: 176  13:14:45   -8.787461     1.3e+00
iter: 177  13:14:58   -8.787756     3.4e-01
iter: 178  13:15:12   -8.787070     2.1e+00
iter: 179  13:15:26   -8.786588     3.2e+00
iter: 180  13:15:40   -8.787240     1.0e+00
iter: 181  13:15:53   -8.787558     2.1e-01
iter: 182  13:16:07   -8.787560     2.7e-01
iter: 183  13:16:21   -8.787231     1.2e+00
iter: 184  13:16:36   -8.785331     6.4e+00
iter: 185  13:16:50   -8.787510     1.3e-01
iter: 186  13:17:04   -8.787550     7.7e-02
iter: 187  13:17:18   -8.787261     9.0e-01
iter: 188  13:17:31   -8.787179     1.0e+00
iter: 189  13:17:45   -8.786844     1.7e+00
iter: 190  13:17:59   -8.787461     2.9e-02
iter: 191  13:18:13   -8.787419     2.4e-01
iter: 192  13:18:27   -8.787437     1.8e-01
iter: 193  13:18:41   -8.787376     3.3e-01
iter: 194  13:18:54   -8.787276     3.9e-01
iter: 195  13:19:07   -8.787426     7.6e-02
iter: 196  13:19:20   -8.787458     1.1e-02
iter: 197  13:19:34   -8.787434     5.8e-02
iter: 198  13:19:47   -8.786813     1.9e+00
iter: 199  13:20:00   -8.787355     2.0e-01
iter: 200  13:20:14   -8.787402     3.0e-02
iter: 201  13:20:27   -8.787354     1.5e-01
iter: 202  13:20:40   -8.787328     2.0e-01
iter: 203  13:20:55   -8.787310     1.9e-01
iter: 204  13:21:08   -8.787378     5.1e-03
iter: 205  13:21:22   -8.787359     5.9e-02
iter: 206  13:21:35   -8.787365     4.0e-02
iter: 207  13:21:48   -8.787187     4.7e-01
iter: 208  13:22:02   -8.787366     5.3e-03
iter: 209  13:22:16   -8.787370     1.0e-03
iter: 210  13:22:29   -8.787361     3.0e-02
iter: 211  13:22:43   -8.787175     5.8e-01
iter: 212  13:22:56   -8.787359     3.1e-02
iter: 213  13:23:10   -8.787369     4.6e-03
iter: 214  13:23:23   -8.787356     3.9e-02
iter: 215  13:23:36   -8.787359     3.0e-02
iter: 216  13:23:52   -8.787322     1.3e-01
iter: 217  13:24:06   -8.787368     5.9e-04
iter: 218  13:24:20   -8.787368     3.1e-04

Unoccupied orbitals converged after 218 iterations

Converged after 28 iterations.

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

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.016518)
   1 C  ( 0.000000,  0.000000, -0.016518)
   2 H  ( 0.000000,  0.000000,  0.000473)
   3 H  ( 0.000000,  0.000000,  0.000473)
   4 H  ( 0.000000,  0.000000,  0.000473)
   5 H  ( 0.000000,  0.000000,  0.000473)

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

Kinetic:        +38.739090
Potential:      -37.600988
External:        +0.000000
XC:             -27.571200
Entropy (-ST):   +0.000000
Local:           +0.087006
SIC:             +0.000000
--------------------------
Free energy:    -26.346091
Extrapolated:   -26.346091

Spin contamination: 0.371484 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -19.57842    1.00000    -19.92926    1.00000
    1    -14.64514    1.00000    -14.50394    1.00000
    2    -12.05285    1.00000    -12.09168    1.00000
    3    -10.75322    1.00000    -10.80648    1.00000
    4     -8.94289    1.00000     -8.89731    1.00000
    5     -7.29166    0.00000     -7.77991    1.00000
    6     -1.73144    1.00000     -1.49828    0.00000
    7     -0.61076    0.00000     -0.37402    0.00000
    8     -0.18204    0.00000      0.09658    0.00000
    9     -0.04650    0.00000      0.12774    0.00000
   10      0.03801    0.00000      0.32858    0.00000
   11      0.43054    0.00000      0.52902    0.00000
   12      0.48371    0.00000      0.61953    0.00000
   13      0.50675    0.00000      0.68136    0.00000
   14      0.56377    0.00000      0.69653    0.00000
   15      0.62706    0.00000      0.74306    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.310     0.310   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.174     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:                                0.179     0.179   0.0% |
 Hartree integrate/restrict:                 0.202     0.202   0.0% |
 Poisson:                                    0.987     0.045   0.0% |
  Communicate from 1D:                       0.163     0.163   0.0% |
  Communicate from 2D:                       0.138     0.138   0.0% |
  Communicate to 1D:                         0.146     0.146   0.0% |
  Communicate to 2D:                         0.178     0.178   0.0% |
  FFT 1D:                                    0.126     0.126   0.0% |
  FFT 2D:                                    0.190     0.190   0.0% |
 XC 3D grid:                                 2.795     2.795   0.1% |
 vbar:                                       0.007     0.007   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3959.143     4.966   0.1% |
 Apply hamiltonian:                          1.745     1.745   0.0% |
 Direct Minimisation step:                3944.487   292.172   7.3% |--|
  Get Search Direction:                   2881.852  2881.852  72.0% |----------------------------|
  Gradient unoccupied orbitals:            404.626    96.842   2.4% ||
   Apply hamiltonian:                      250.767   250.767   6.3% |--|
   Orthonormalize:                          57.017     0.082   0.0% |
    calc_s_matrix:                          10.948    10.948   0.3% |
    inverse-cholesky:                       19.566    19.566   0.5% |
    projections:                             0.073     0.073   0.0% |
    rotate_psi_s:                           26.348    26.348   0.7% |
  Inner loop:                              357.936    25.465   0.6% |
   Energy and gradients:                    97.294     1.501   0.0% |
    Unitary gradients:                      10.743    10.743   0.3% |
    e/g grid calculations:                  85.050     1.903   0.0% |
     Apply hamiltonian:                     83.148    83.148   2.1% ||
   Unitary matrix:                           0.031     0.031   0.0% |
   Update Kohn-Sham energy:                235.146     0.015   0.0% |
    Density:                                21.097     0.002   0.0% |
     Atomic density matrices:                4.343     4.343   0.1% |
     Mix:                                   13.982    13.982   0.3% |
     Multipole moments:                      0.872     0.872   0.0% |
     Pseudo density:                         1.897     1.896   0.0% |
      Symmetrize density:                    0.001     0.001   0.0% |
    Hamiltonian:                           214.034     0.133   0.0% |
     Atomic:                                 0.012     0.012   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.038     0.038   0.0% |
     Communicate:                            7.291     7.291   0.2% |
     Hartree integrate/restrict:             6.369     6.369   0.2% |
     New Kinetic Energy:                    32.588    32.588   0.8% |
     Poisson:                               31.702     1.865   0.0% |
      Communicate from 1D:                   5.135     5.135   0.1% |
      Communicate from 2D:                   4.948     4.948   0.1% |
      Communicate to 1D:                     4.813     4.813   0.1% |
      Communicate to 2D:                     6.307     6.307   0.2% |
      FFT 1D:                                3.460     3.460   0.1% |
      FFT 2D:                                5.174     5.174   0.1% |
     XC 3D grid:                           135.496   135.496   3.4% ||
     vbar:                                   0.405     0.405   0.0% |
  Orthonormalize:                            7.901     0.023   0.0% |
   calc_s_matrix:                            1.419     1.419   0.0% |
   inverse-cholesky:                         3.069     3.069   0.1% |
   projections:                              0.004     0.004   0.0% |
   rotate_psi_s:                             3.386     3.386   0.1% |
 Inner loop:                                 7.629     0.572   0.0% |
  Energy and gradients:                      2.214     0.014   0.0% |
   Unitary gradients:                        0.254     0.254   0.0% |
   e/g grid calculations:                    1.946     0.054   0.0% |
    Apply hamiltonian:                       1.892     1.892   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.843     0.000   0.0% |
   Density:                                  0.366     0.000   0.0% |
    Atomic density matrices:                 0.052     0.052   0.0% |
    Mix:                                     0.244     0.244   0.0% |
    Multipole moments:                       0.026     0.026   0.0% |
    Pseudo density:                          0.045     0.045   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.476     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:                             0.155     0.155   0.0% |
    Hartree integrate/restrict:              0.134     0.134   0.0% |
    New Kinetic Energy:                      0.654     0.654   0.0% |
    Poisson:                                 0.653     0.034   0.0% |
     Communicate from 1D:                    0.105     0.105   0.0% |
     Communicate from 2D:                    0.077     0.077   0.0% |
     Communicate to 1D:                      0.098     0.098   0.0% |
     Communicate to 2D:                      0.140     0.140   0.0% |
     FFT 1D:                                 0.075     0.075   0.0% |
     FFT 2D:                                 0.124     0.124   0.0% |
    XC 3D grid:                              2.858     2.858   0.1% |
    vbar:                                    0.020     0.020   0.0% |
 Orthonormalize:                             0.316     0.000   0.0% |
  Orthonormalize:                            0.316     0.001   0.0% |
   calc_s_matrix:                            0.053     0.053   0.0% |
   inverse-cholesky:                         0.074     0.074   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.189     0.189   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      36.713    36.713   0.9% |
-------------------------------------------------------------------
Total:                                              4000.341 100.0%

Memory usage: 2.92 GiB
Date: Thu Aug 17 13:24:38 2023
