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

User:   aes38@compute-51
Date:   Fri Sep 22 10:53:22 2023
Arch:   x86_64
Pid:    2226558
CWD:    /users/home/aes38/Rydberg/new/ethylene/Real/sixthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
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: {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: 189.38 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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: all

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: 252.74 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 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         iter
                         energy  eigst   dens             inner loop
iter:   1 10:53:39   -22.701038  +0.18  -3.90    -0.0000           6
iter:   2 10:53:45   -23.109052  -0.66  -4.30c   -0.0000           9
iter:   3 10:53:49   -23.161598  -0.95  -3.71    -0.0000           7
iter:   4 10:53:53   -23.245108  -0.53  -3.35    -0.0000           6
iter:   5 10:53:57   -23.230203  +0.73  -5.01c   -0.0000           7
iter:   6 10:54:02   -23.373609  +0.90  -4.66c   -0.0000           7
iter:   7 10:54:06   -22.996903  +1.95  -3.49    -0.0000           7
iter:   8 10:54:10   -23.508864  +0.62  -4.13c   -0.0000           7
iter:   9 10:54:14   -23.519020  +0.73  -4.40c   -0.0000           6
iter:  10 10:54:19   -23.547268  +0.37  -4.94c   -0.0000           6
iter:  11 10:54:22   -23.526394  +0.82  -4.50c   +0.0000           5
iter:  12 10:54:25   -23.569379  -0.51  -4.52c   +0.0000           5
iter:  13 10:54:30   -23.572379  -0.06  -4.51c   +0.0000           8
iter:  14 10:54:34   -23.470022  +1.30  -4.82c   +0.0000           7
iter:  15 10:54:37   -23.578387  -0.58  -3.00    +0.0000           5
iter:  16 10:54:41   -23.580274  -1.93  -4.66c   +0.0000           5
iter:  17 10:54:46   -23.579581c -0.48  -4.56c   +0.0000           8
iter:  18 10:54:49   -23.571614  +0.22  -3.96    +0.0000           5
iter:  19 10:54:54   -23.581502  -0.96  -4.85c   +0.0000           8
iter:  20 10:54:57   -23.582367  -1.49  -4.20c   +0.0000           5
iter:  21 10:55:00   -23.582377c -1.14  -4.12c   +0.0000           5
iter:  22 10:55:03   -23.571951  +0.34  -4.02c   -0.0000           5
iter:  23 10:55:07   -23.583006  -1.75  -4.89c   -0.0000           6
iter:  24 10:55:08   -23.583132  -3.07  -3.83    -0.0000           1
iter:  25 10:55:10   -23.583039c -1.52  -3.97    -0.0000           3
iter:  26 10:55:13   -23.582031c -0.72  -4.34c   -0.0000           4
iter:  27 10:55:15   -23.583114c -1.57  -4.19c   -0.0000           4
iter:  28 10:55:18   -23.583260c -2.04  -3.68    -0.0000           5
iter:  29 10:55:21   -23.583229c -1.76  -3.92    -0.0000           3
iter:  30 10:55:23   -23.582640c -0.81  -3.91    -0.0000           4
iter:  31 10:55:24   -23.583331c -1.95  -3.45    -0.0000           1
iter:  32 10:55:25   -23.583397c -2.82  -3.92    -0.0000           1
iter:  33 10:55:27   -23.583413c -2.98  -4.11c   -0.0000           3
iter:  34 10:55:30   -23.583247c -1.53  -3.67    -0.0000           5
iter:  35 10:55:31   -23.583413c -2.28  -3.72    -0.0000           1
iter:  36 10:55:34   -23.583443c -2.83  -4.18c   -0.0000           3
iter:  37 10:55:37   -23.583433c -2.31  -4.75c   -0.0000           6
iter:  38 10:55:42   -23.583241c -1.42  -4.30c   -0.0000           6
iter:  39 10:55:43   -23.583455c -2.29  -3.97    -0.0000           1
iter:  40 10:55:47   -23.583480c -2.90  -4.13c   -0.0000           7
iter:  41 10:55:51   -23.583469c -2.38  -4.27c   -0.0000           5
iter:  42 10:55:54   -23.583400c -1.75  -2.99    -0.0000           5
iter:  43 10:55:59   -23.583064c -1.11  -5.00c   -0.0000           8
iter:  44 10:56:05   -23.574841  +0.18  -2.63    -0.0000          10
iter:  45 10:56:14   -22.796942  -0.51  -2.96    -0.0000           6
iter:  46 10:56:17   -22.797860  +1.17  -3.17    +0.0000           6
iter:  47 10:56:22   -21.974210  +2.37  -4.67c   -0.0000           8
iter:  48 10:56:26   -22.566845  +1.96  -4.56c   +0.0000           7
iter:  49 10:56:31   -22.410625  +2.14  -3.22    +0.0000           8
iter:  50 10:56:37   -22.994581  -0.13  -4.59c   -0.0000          10
iter:  51 10:56:43   -22.972440  +1.01  -3.58    -0.0000           9
iter:  52 10:56:50   -22.966198  +1.23  -4.31c   -0.0000          12
iter:  53 10:56:56   -23.024159  +0.87  -3.70    -0.0000          10
iter:  54 10:57:00   -22.469901  +2.11  -3.70    -0.0000           7
iter:  55 10:57:07   -23.037190  +0.86  -3.94    -0.0000          10
iter:  56 10:57:20   -23.071925  -0.27  -2.20    +0.0000           9
iter:  57 10:57:26   -23.064803  +0.40  -4.89c   +0.0000          10
iter:  58 10:57:31   -23.078237  -0.66  -4.66c   -0.0000           7
iter:  59 10:57:36   -23.068550  +0.43  -4.15c   -0.0000           7
iter:  60 10:57:39   -23.061106  +0.74  -3.10    -0.0000           6
iter:  61 10:57:45   -22.872520  +1.69  -3.18    -0.0000          10
iter:  62 10:57:50   -23.086039  -0.03  -3.79    -0.0000           8
iter:  63 10:57:55   -23.091552  -1.59  -4.69c   -0.0000           7
iter:  64 10:57:59   -23.070334  +0.72  -4.62c   -0.0000           8
iter:  65 10:58:04   -23.082781  +0.54  -4.44c   -0.0000           7
iter:  66 10:58:08   -23.019364  +1.22  -3.31    -0.0000           7
iter:  67 10:58:13   -23.098385  -0.41  -4.59c   -0.0000           9
iter:  68 10:58:18   -23.100314  -1.45  -4.97c   -0.0000           8
iter:  69 10:58:22   -23.099801c -0.55  -2.64    -0.0000           6
iter:  70 10:58:26   -23.100084c -0.55  -3.45    +0.0000           5
iter:  71 10:58:31   -23.092098  +0.30  -4.31c   +0.0000           7
iter:  72 10:58:36   -23.101603  -1.82  -4.87c   +0.0000           9
iter:  73 10:58:39   -23.101720  -2.57  -2.75    +0.0000           5
iter:  74 10:58:43   -23.101361c -0.89  -3.66    +0.0000           6
iter:  75 10:58:46   -23.098973c -0.15  -3.30    +0.0000           5
iter:  76 10:58:50   -23.101814c -1.31  -3.88    +0.0000           6
iter:  77 10:58:53   -23.102038c -1.85  -3.64    +0.0000           5
iter:  78 10:58:57   -23.101409c -0.75  -3.62    +0.0000           5
iter:  79 10:59:00   -23.101373c -0.70  -3.99    +0.0000           6
iter:  80 10:59:05   -23.095847c +0.10  -3.84    +0.0000           7
iter:  81 10:59:09   -23.054505  +0.96  -4.93c   +0.0000           8
iter:  82 10:59:14   -23.076825  +0.66  -3.46    +0.0000           7
iter:  83 10:59:18   -23.100629  -0.74  -3.26    +0.0000           7
iter:  84 10:59:23   -23.042495  +1.00  -4.78c   +0.0000           9
iter:  85 10:59:28   -23.093909  +0.18  -4.23c   +0.0000           7
iter:  86 10:59:33   -23.060497  +0.84  -5.00c   +0.0000           9
iter:  87 10:59:38   -23.103176  -1.18  -4.75c   +0.0000           8
iter:  88 10:59:42   -23.100478  -0.22  -3.66    +0.0000           6
iter:  89 10:59:46   -23.082913  +0.59  -3.04    +0.0000           6
iter:  90 10:59:50   -23.070341  +0.85  -4.08c   +0.0000           7
iter:  91 10:59:56   -22.659242  +2.02  -4.66c   +0.0000          10
iter:  92 11:00:05   -23.503224  +1.20  -3.91    +0.0000           6
iter:  93 11:00:08   -23.565276  +0.33  -3.15    -0.0000           5
iter:  94 11:00:13   -23.570019  +0.65  -4.53c   -0.0000           9
iter:  95 11:00:17   -23.573623  +0.64  -3.68    -0.0000           6
iter:  96 11:00:22   -23.548253  +0.97  -4.17c   -0.0000           7
iter:  97 11:00:27   -23.555124  +0.75  -3.88    -0.0000           8
iter:  98 11:00:32   -23.484436  +1.31  -4.58c   -0.0000           8
iter:  99 11:00:37   -23.420730  +1.55  -4.64c   -0.0000           8
iter: 100 11:00:42   -23.436345  +1.58  -4.08c   -0.0000           7
iter: 101 11:00:46   -23.596009  +1.29  -5.04c   -0.0000           8
iter: 102 11:00:51   -23.701943  +1.06  -4.17c   -0.0000           8
iter: 103 11:00:57   -23.766140  +0.83  -4.43c   -0.0000           9
iter: 104 11:01:03   -23.801411  +0.96  -4.80c   -0.0000          10
iter: 105 11:01:08   -24.802999  +0.02  -3.92    +0.0000           4
iter: 106 11:01:11   -24.788929  +1.07  -3.87    -0.0000           4
iter: 107 11:01:14   -24.764336  +1.41  -3.41    +0.0000           4
iter: 108 11:01:17   -24.393764  +2.06  -4.26c   +0.0000           5
iter: 109 11:01:20   -24.880506  +0.22  -4.39c   +0.0000           5
iter: 110 11:01:23   -24.890135  -0.51  -4.13c   +0.0000           4
iter: 111 11:01:26   -24.892338  -0.25  -4.68c   +0.0000           4
iter: 112 11:01:29   -24.853896  +0.97  -5.07c   +0.0000           5
iter: 113 11:01:32   -24.894967  -0.81  -3.39    +0.0000           4
iter: 114 11:01:33   -24.895756  -2.45  -4.32c   +0.0000           2
iter: 115 11:01:36   -24.895589c -1.02  -4.00    +0.0000           4
iter: 116 11:01:38   -24.895412c -0.75  -4.29c   +0.0000           3
iter: 117 11:01:40   -24.895408c -0.68  -3.95    +0.0000           3
iter: 118 11:01:42   -24.896216c -1.48  -4.53c   +0.0000           3
iter: 119 11:01:44   -24.896258c -1.42  -4.65c   +0.0000           3
iter: 120 11:01:47   -24.896014c -0.99  -4.57c   +0.0000           4
iter: 121 11:01:49   -24.896302c -1.37  -4.14c   +0.0000           3
iter: 122 11:01:51   -24.896480c -2.27  -4.49c   +0.0000           3
iter: 123 11:01:53   -24.896503c -2.41  -4.66c   +0.0000           3
iter: 124 11:01:55   -24.896485c -1.98  -4.34c   +0.0000           2
iter: 125 11:01:56   -24.896470c -1.80  -4.29c   +0.0000           2
iter: 126 11:01:58   -24.896535c -2.72  -4.40c   +0.0000           2
iter: 127 11:01:59   -24.896543c -3.04  -4.62c   +0.0000           2
iter: 128 11:02:01   -24.896545c -3.07  -4.62c   +0.0000           2
iter: 129 11:02:02   -24.896545c -3.01  -4.46c   +0.0000           2
iter: 130 11:02:04   -24.896548c -3.27  -4.64c   +0.0000           2
iter: 131 11:02:05   -24.896548c -3.23  -4.59c   +0.0000           1
iter: 132 11:02:06   -24.896551c -4.74  -4.97c   +0.0000           1
iter: 133 11:02:07   -24.896551c -4.46  -5.14c   +0.0000           1
iter: 134 11:02:09   -24.896550c -3.65  -4.82c   +0.0000           2
iter: 135 11:02:10   -24.896551c -5.30  -4.81c   +0.0000           2
iter: 136 11:02:11   -24.896551c -4.83  -5.05c   +0.0000           1
iter: 137 11:02:13   -24.896551c -3.97  -4.85c   +0.0000           2
iter: 138 11:02:14   -24.896551c -4.46  -4.68c   +0.0000           2
iter: 139 11:02:15   -24.896552c -5.07  -5.24c   +0.0000           1
iter: 140 11:02:17   -24.896552c -4.93  -4.90c   +0.0000           2
iter: 141 11:02:18   -24.896552c -5.08  -4.96c   +0.0000           2
iter: 142 11:02:20   -24.896552c -5.26  -5.15c   +0.0000           2
iter: 143 11:02:21   -24.896552c -5.10  -5.40c   +0.0000           2
iter: 144 11:02:22   -24.896552c -6.02  -5.85c   +0.0000           1
iter: 145 11:02:23   -24.896552c -5.46  -5.56c   +0.0000           1
iter: 146 11:02:25   -24.896552c -5.56  -5.84c   +0.0000           2
iter: 147 11:02:26   -24.896552c -5.48  -5.49c   +0.0000           1
iter: 148 11:02:27   -24.896552c -6.01  -5.72c   +0.0000           1
iter: 149 11:02:28   -24.896552c -5.81  -6.08c   +0.0000           1
iter: 150 11:02:29   -24.896552c -5.75  -6.12c   +0.0000           1
iter: 151 11:02:30   -24.896552c -6.83  -6.40c   +0.0000           1
iter: 152 11:02:31   -24.896552c -6.03  -6.17c   +0.0000           1
iter: 153 11:02:32   -24.896552c -5.98  -6.34c   +0.0000           1
iter: 154 11:02:33   -24.896552c -5.80  -6.35c   +0.0000           1
iter: 155 11:02:34   -24.896552c -6.59  -6.45c   +0.0000           1
iter: 156 11:02:35   -24.896552c -6.78  -6.31c   +0.0000           1
iter: 157 11:02:36   -24.896552c -6.66  -6.47c   +0.0000           1
iter: 158 11:02:37   -24.896552c -6.65  -5.76c   +0.0000           1
iter: 159 11:02:38   -24.896552c -5.47  -5.63c   +0.0000           1
iter: 160 11:02:39   -24.896551c -3.84  -4.76c   +0.0000           2
iter: 161 11:02:41   -24.896552c -5.47  -4.94c   +0.0000           2
iter: 162 11:02:43   -24.896552c -5.06  -4.92c   +0.0000           2
iter: 163 11:02:44   -24.896552c -5.93  -5.59c   -0.0000           2
iter: 164 11:02:46   -24.896548c -3.23  -4.47c   -0.0000           2
iter: 165 11:02:48   -24.896552c -4.79  -4.93c   -0.0000           3
iter: 166 11:02:49   -24.896552c -6.51  -5.31c   -0.0000           2
iter: 167 11:02:50   -24.896552c -5.49  -5.76c   -0.0000           1
iter: 168 11:02:52   -24.896552c -4.75  -5.01c   +0.0000           2
iter: 169 11:02:53   -24.896552c -5.51  -5.08c   +0.0000           2
iter: 170 11:02:55   -24.896552c -6.42  -5.27c   +0.0000           2
iter: 171 11:02:57   -24.896552c -6.93  -5.49c   +0.0000           2
iter: 172 11:02:58   -24.896552c -5.84  -6.04c   +0.0000           1
iter: 173 11:02:59   -24.896552c -5.19  -5.58c   +0.0000           1
iter: 174 11:03:00   -24.896552c -7.45c -5.66c   +0.0000           2

Occupied states converged after 155 e/g evaluations
Unoccupied states are not converged.

Converged after 174 iterations.

Dipole moment: (0.000021, 0.000000, 0.000004) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.151873)
   1 C  ( 0.000000,  0.000000, -0.151874)
   2 H  ( 0.000000,  0.000000,  0.005973)
   3 H  ( 0.000000,  0.000000,  0.005973)
   4 H  ( 0.000000,  0.000000,  0.005973)
   5 H  ( 0.000000,  0.000000,  0.005973)

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

Kinetic:        +33.713815
Potential:      -34.844775
External:        +0.000000
XC:             -23.854352
Entropy (-ST):   +0.000000
Local:           +0.088761
SIC:             +0.000000
--------------------------
Free energy:    -24.896552
Extrapolated:   -24.896552

Spin contamination: 0.952646 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.56990    1.00000    -23.40237    1.00000
    1    -17.33269    1.00000    -17.63787    1.00000
    2    -14.79884    1.00000    -14.92953    1.00000
    3    -13.75333    1.00000    -13.90253    1.00000
    4    -11.57302    1.00000    -11.59482    1.00000
    5     -9.63220    0.00000    -11.55980    1.00000
    6     -3.59784    0.00000     -4.80917    0.00000
    7     -1.95808    1.00000     -1.06374    0.00000
    8     -1.07363    0.00000     -0.35148    0.00000
    9     -1.02275    0.00000     -0.14248    0.00000
   10     -0.67004    0.00000      0.13887    0.00000
   11      0.21263    0.00000      0.42820    0.00000
   12      0.27148    0.00000      0.62009    0.00000
   13      1.14129    0.00000      0.65876    0.00000
   14      2.14465    0.00000      0.67228    0.00000
   15     18.99830    0.00000      0.73272    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.029     0.029   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.507     0.001   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:                                0.042     0.042   0.0% |
 Hartree integrate/restrict:                 0.016     0.016   0.0% |
 Poisson:                                    0.114     0.004   0.0% |
  Communicate from 1D:                       0.024     0.024   0.0% |
  Communicate from 2D:                       0.022     0.022   0.0% |
  Communicate to 1D:                         0.022     0.022   0.0% |
  Communicate to 2D:                         0.023     0.023   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.332     0.332   0.1% |
 vbar:                                       0.003     0.003   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 573.536     0.757   0.1% |
 Apply hamiltonian:                          0.041     0.041   0.0% |
 Density:                                    0.027     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.022     0.022   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 571.896    12.704   2.2% ||
  Get Search Direction:                     52.785    52.785   9.1% |---|
  Inner loop:                              502.861    22.499   3.9% |-|
   Energy and gradients:                    46.320     3.642   0.6% |
    Unitary gradients:                       7.594     7.594   1.3% ||
    e/g grid calculations:                  35.084     3.176   0.5% |
     Apply hamiltonian:                     31.907    31.907   5.5% |-|
   Unitary matrix:                           0.438     0.438   0.1% |
   Update Kohn-Sham energy:                433.604     0.044   0.0% |
    Density:                                22.259     0.023   0.0% |
     Atomic density matrices:                2.386     2.386   0.4% |
     Mix:                                   16.736    16.736   2.9% ||
     Multipole moments:                      0.199     0.199   0.0% |
     Pseudo density:                         2.915     2.898   0.5% |
      Symmetrize density:                    0.017     0.017   0.0% |
    Hamiltonian:                           411.301     1.107   0.2% |
     Atomic:                                 0.180     0.178   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.295     0.295   0.1% |
     Communicate:                           31.631    31.631   5.4% |-|
     Hartree integrate/restrict:            14.867    14.867   2.6% ||
     New Kinetic Energy:                    12.004    12.004   2.1% ||
     Poisson:                               86.088     3.035   0.5% |
      Communicate from 1D:                  18.150    18.150   3.1% ||
      Communicate from 2D:                  16.001    16.001   2.8% ||
      Communicate to 1D:                    14.526    14.526   2.5% ||
      Communicate to 2D:                    19.015    19.015   3.3% ||
      FFT 1D:                                6.638     6.638   1.1% |
      FFT 2D:                                8.723     8.723   1.5% ||
     XC 3D grid:                           263.308   263.308  45.3% |-----------------|
     vbar:                                   1.820     1.820   0.3% |
  Orthonormalize:                            3.546     0.069   0.0% |
   calc_s_matrix:                            0.551     0.551   0.1% |
   inverse-cholesky:                         0.521     0.521   0.1% |
   projections:                              0.048     0.048   0.0% |
   rotate_psi_s:                             2.357     2.357   0.4% |
 Hamiltonian:                                0.489     0.001   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:                               0.035     0.035   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.092     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.330     0.330   0.1% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.023     0.000   0.0% |
  Orthonormalize:                            0.023     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 Subspace diag:                              0.301     0.001   0.0% |
  calc_h_matrix:                             0.215     0.029   0.0% |
   Apply hamiltonian:                        0.186     0.186   0.0% |
  diagonalize:                               0.017     0.017   0.0% |
  rotate_psi:                                0.069     0.069   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.570     6.570   1.1% |
-------------------------------------------------------------------
Total:                                               580.643 100.0%

Memory usage: 651.29 MiB
Date: Fri Sep 22 11:03:03 2023
