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

User:   aes38@compute-52
Date:   Fri Sep 22 10:53:20 2023
Arch:   x86_64
Pid:    2764363
CWD:    /users/home/aes38/Rydberg/new/ethylene/Real/thirdext
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: 193.44 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:
  convergence: {eigenstates: 1e-06}
  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: 1e-06 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: 256.79 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                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
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 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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 10:53:38   -23.876373  +0.17  -5.61c   -0.0000           7
iter:   2 10:53:43   -24.234386  -0.68  -5.63c   -0.0000           7
iter:   3 10:53:46   -24.260150  -1.08  -3.61    -0.0000           5
iter:   4 10:53:49   -24.277375  -1.06  -4.27c   -0.0000           5
iter:   5 10:53:53   -24.270999  +0.06  -5.62c   -0.0000           6
iter:   6 10:53:56   -24.288422  +0.25  -4.46c   -0.0000           5
iter:   7 10:53:59   -24.292383  +0.30  -4.46c   -0.0000           5
iter:   8 10:54:02   -24.302013  -1.04  -4.59c   +0.0000           4
iter:   9 10:54:05   -24.302366  -0.89  -4.85c   +0.0000           4
iter:  10 10:54:07   -24.302762c -0.86  -4.88c   -0.0000           4
iter:  11 10:54:10   -24.299661c -0.07  -4.94c   +0.0000           4
iter:  12 10:54:12   -24.303372c -1.32  -3.06    +0.0000           3
iter:  13 10:54:14   -24.303582c -1.48  -2.70    +0.0000           3
iter:  14 10:54:16   -24.303337c -0.93  -2.41    +0.0000           3
iter:  15 10:54:19   -24.302997c -0.62  -4.54c   +0.0000           4
iter:  16 10:54:22   -24.294659  +0.32  -4.62c   +0.0000           5
iter:  17 10:54:25   -24.302917  -0.57  -4.23c   +0.0000           4
iter:  18 10:54:28   -24.298903  +0.09  -4.62c   +0.0000           5
iter:  19 10:54:32   -24.257759  +0.96  -4.71c   +0.0000           6
iter:  20 10:54:35   -24.246329  +1.07  -4.00c   +0.0000           5
iter:  21 10:54:39   -24.277415  +0.44  -4.28c   +0.0000           7
iter:  22 10:54:43   -24.039740  +1.74  -4.84c   -0.0000           6
iter:  23 10:54:47   -24.293814  -0.24  -4.87c   -0.0000           6
iter:  24 10:54:52   -24.262116  +0.70  -4.55c   +0.0000           6
iter:  25 10:54:58   -24.261356  +0.91  -2.20    +0.0000          10
iter:  26 10:55:05   -24.276797  +0.30  -4.15c   -0.0000          12
iter:  27 10:55:10   -24.209007  +1.24  -4.23c   -0.0000           9
iter:  28 10:55:16   -22.428149  +2.59  -4.36c   -0.0000          10
iter:  29 10:55:22   -24.291445  +0.41  -2.97    -0.0000           9
iter:  30 10:55:27   -24.307552  -0.32  -3.99    -0.0000           8
iter:  31 10:55:35   -17.154602  +3.07  -4.35c   -0.0000          15
iter:  32 10:55:44   -11.778708  +3.29  -5.44c   -0.0000          13
iter:  33 10:55:53     9.377728  +3.70  -5.47c   +0.0000          15
iter:  34 10:56:02   -10.801136  +3.33  -5.38c   +0.0000          15
iter:  35 10:56:10    11.382084  +3.72  -5.53c   +0.0000          15
iter:  36 10:56:19    45.308891  +4.00  -5.32c   +0.0000          15
iter:  37 10:56:28    89.745829  +4.21  -4.17c   +0.0000          15
iter:  38 10:56:39   145.827369  +4.37  -4.59c   +0.0000          19
iter:  39 10:56:45   211.350585  +4.51  -2.37    +0.0000          10
iter:  40 10:56:57    24.663522  +4.02  -4.78c   -0.0000          15
iter:  41 10:57:04    -2.284183  +3.65  -1.92    -0.0000          10
iter:  42 10:57:16   -17.538139  +2.97  -4.74c   +0.0000          14
iter:  43 10:57:23   -20.955566  +2.35  -4.41c   +0.0000          11
iter:  44 10:57:29   -22.122570  +1.50  -4.17c   -0.0000          10
iter:  45 10:57:52   -21.119352  +2.65  -4.40c   -0.0000          41
iter:  46 10:58:04   -22.401515  +2.02  -4.00c   +0.0000          18
iter:  47 10:58:15   -22.829898  +1.67  -4.33c   -0.0000          18
iter:  48 10:58:31   -22.853745  +1.77  -4.41c   -0.0000          29
iter:  49 10:58:45   -23.017688  +1.47  -2.94    +0.0000          24
iter:  50 10:59:00   -23.138918  +1.14  -4.90c   +0.0000          25
iter:  51 10:59:11   -23.090478  +1.76  -4.66c   +0.0000          20
iter:  52 10:59:25   -23.399414  +1.13  -4.94c   +0.0000          21
iter:  53 10:59:38   -23.558893  +0.46  -4.75c   +0.0000          22
iter:  54 10:59:52   -23.622570  +1.25  -4.55c   +0.0000          26
iter:  55 11:00:10   -23.444156  +1.92  -5.18c   +0.0000          30
iter:  56 11:00:29   -23.770262  +1.71  -4.62c   +0.0000          33
iter:  57 11:00:41   -23.919615  +1.58  -1.87    +0.0000          20
iter:  58 11:00:52   -24.152089  +0.81  -3.12    -0.0000          10
iter:  59 11:01:00   -24.112547  +0.53  -3.21    -0.0000           7
iter:  60 11:01:57   -24.083394  +1.23  -1.83    -0.0000         101
iter:  61 11:03:01   -24.213308  +0.27  -3.46    +0.0000          12
iter:  62 11:03:06   -24.224534  +0.49  -3.77    -0.0000           8
iter:  63 11:03:12   -24.096740  +1.35  -1.71    -0.0000          10
iter:  64 11:03:24   -23.498128  +2.11  -3.63    +0.0000          17
iter:  65 11:04:01   -24.217358  +1.18  -3.39    +0.0000          60
iter:  66 11:04:16   -24.184603  +0.98  -2.59    +0.0000          17
iter:  67 11:04:27   -24.284002  +0.53  -2.14    +0.0000          20
iter:  68 11:04:34   -24.222164  +1.21  -0.93    -0.0000           1
iter:  69 11:04:47   -24.214183  +0.78  -2.28    -0.0000          11
iter:  70 11:04:52   -24.194102  +1.08  -3.70    +0.0000           8
iter:  71 11:04:59   -24.171840  +1.02  -3.82    +0.0000          11
iter:  72 11:05:07   -24.274422  -0.15  -3.30    +0.0000          13
iter:  73 11:05:14   -24.250611  +0.68  -2.94    +0.0000          12
iter:  74 11:05:22   -24.227136  +0.06  -4.64c   -0.0000          14
iter:  75 11:06:18   -24.252416  +0.33  -1.84    -0.0000         101
iter:  76 11:06:24   -24.298789  -0.65  -4.10c   -0.0000          10
iter:  77 11:06:30   -24.087289  +1.18  -4.44c   -0.0000          10
iter:  78 11:06:37   -24.274539  +0.23  -3.21    -0.0000          12
iter:  79 11:06:43   -24.280046  +0.28  -3.03    -0.0000           9
iter:  80 11:06:49   -24.297647  -0.86  -3.51    -0.0000          10
iter:  81 11:06:55   -24.294981  -0.29  -3.26    -0.0000          11
iter:  82 11:07:35   -24.294708c -0.34  -1.88    -0.0000          70
iter:  83 11:07:47   -24.288701  +0.29  -0.92    +0.0000           1
iter:  84 11:09:47   -24.302328  -1.22  -1.85    +0.0000         101
iter:  85 11:09:55   -24.204693  +1.07  -4.31c   +0.0000          13
iter:  86 11:10:55   -24.292065  +0.11  -1.78    +0.0000         101
iter:  87 11:11:03   -24.297286  -0.20  -3.11    +0.0000          15
iter:  88 11:11:09   -24.301633  -1.22  -2.56    +0.0000          10
iter:  89 11:12:08   -24.301776c -1.17  -3.53    +0.0000         101
iter:  90 11:12:12   -24.301911c -1.16  -2.77    +0.0000           6
iter:  91 11:12:19   -24.302765c -2.35  -3.37    +0.0000          12
iter:  92 11:12:24   -24.303444c -1.33  -3.62    +0.0000           9
iter:  93 11:12:36   -24.301278c -0.31  -3.41    +0.0000          20
iter:  94 11:12:45   -24.262531  -0.16  -3.36    +0.0000           7
iter:  95 11:12:51   -24.122613  +1.53  -3.90    +0.0000          10
iter:  96 11:12:59   -24.269240  +0.20  -4.47c   +0.0000          14
iter:  97 11:13:05   -24.316181  -0.27  -2.91    +0.0000          10
iter:  98 11:13:17   -24.264922  +0.79  -4.29c   +0.0000          12
iter:  99 11:13:22   -24.287947  +0.20  -3.42    +0.0000           7
iter: 100 11:13:26   -24.297318  -0.89  -4.02c   -0.0000           7
iter: 101 11:13:29   -24.296208  -0.11  -3.29    -0.0000           5
iter: 102 11:13:40   -24.293960c +0.08  -2.82    -0.0000          16
iter: 103 11:13:44   -24.298557c -0.33  -3.78    -0.0000           7
iter: 104 11:13:50   -24.301505  -1.80  -3.82    -0.0000           8
iter: 105 11:13:53   -24.302040c -1.80  -4.16c   -0.0000           6
iter: 106 11:13:58   -24.301909c -0.67  -3.51    +0.0000           7
iter: 107 11:14:56   -24.301273c -0.55  -2.00    -0.0000         101
iter: 108 11:15:31   -24.310577  +0.35  -1.81    +0.0000          60
iter: 109 11:16:06   -24.243239  +1.08  -0.92    +0.0000           1
iter: 110 11:16:17   -24.350562  -0.84  -3.33    -0.0000           8
iter: 111 11:16:23   -24.276203  +0.52  -2.99    -0.0000          10
iter: 112 11:16:32   -24.186237  +1.19  -3.87    -0.0000          10
iter: 113 11:16:38   -24.161960  +1.55  -5.14c   +0.0000          10
iter: 114 11:16:47   -24.284200  -0.01  -4.20c   +0.0000          15
iter: 115 11:16:53   -24.263199  +0.76  -4.93c   -0.0000          11
iter: 116 11:16:59   -24.283340  +0.57  -3.97    +0.0000          10
iter: 117 11:17:04   -24.299243  -0.47  -4.25c   -0.0000           7
iter: 118 11:17:07   -24.300966  -1.30  -4.10c   +0.0000           5
iter: 119 11:17:13   -24.300620c -0.43  -2.92    +0.0000           8
iter: 120 11:17:16   -24.301961c -0.88  -3.19    +0.0000           5
iter: 121 11:17:20   -24.302774c -1.81  -3.60    +0.0000           6
iter: 122 11:17:24   -24.302364c -0.86  -4.39c   +0.0000           6
iter: 123 11:17:28   -24.302978c -2.18  -4.23c   +0.0000           6
iter: 124 11:17:29   -24.303027c -2.76  -4.21c   +0.0000           2
iter: 125 11:17:31   -24.303059c -2.97  -4.31c   -0.0000           2
iter: 126 11:17:34   -24.302681c -1.05  -3.54    -0.0000           5
iter: 127 11:17:37   -24.303066c -2.33  -3.21    -0.0000           4
iter: 128 11:17:38   -24.303090c -3.13  -4.31c   -0.0000           2
iter: 129 11:17:41   -24.303081c -2.57  -4.02c   -0.0000           5
iter: 130 11:17:43   -24.303093c -3.05  -4.44c   -0.0000           2
iter: 131 11:17:47   -24.303073c -2.68  -3.19    -0.0000           7
iter: 132 11:17:50   -24.303099c -4.45  -2.96    -0.0000           4
iter: 133 11:17:51   -24.303100c -4.60  -4.51c   -0.0000           2
iter: 134 11:17:55   -24.303086c -3.15  -3.61    -0.0000           5
iter: 135 11:17:58   -24.303100c -4.35  -5.04c   -0.0000           5
iter: 136 11:17:59   -24.303102c -4.65  -4.44c   -0.0000           2
iter: 137 11:18:03   -24.303077c -3.04  -4.70c   -0.0000           6
iter: 138 11:18:06   -24.303100c -4.47  -3.99    -0.0000           5
iter: 139 11:18:08   -24.303102c -4.84  -4.30c   -0.0000           2
iter: 140 11:18:11   -24.303077c -3.12  -3.98    -0.0000           5
iter: 141 11:18:14   -24.303101c -4.50  -4.35c   -0.0000           5
iter: 142 11:18:16   -24.303104c -4.67  -4.20c   -0.0000           2
iter: 143 11:18:19   -24.303076c -3.21  -4.32c   -0.0000           5
iter: 144 11:18:22   -24.303100c -4.53  -3.98    -0.0000           5
iter: 145 11:18:25   -24.303101c -5.20  -3.41    -0.0000           4
iter: 146 11:18:27   -24.303102c -5.54  -4.94c   -0.0000           2
iter: 147 11:18:30   -24.303097c -3.91  -4.27c   -0.0000           5
iter: 148 11:18:33   -24.303102c -5.34  -4.34c   -0.0000           5
iter: 149 11:18:35   -24.303102c -5.29  -4.53c   -0.0000           2
iter: 150 11:18:39   -24.303096c -3.37  -4.19c   -0.0000           5
iter: 151 11:18:42   -24.303102c -4.58  -4.51c   -0.0000           5
iter: 152 11:18:44   -24.303103c -4.59  -4.49c   -0.0000           2
iter: 153 11:18:48   -24.303090c -3.36  -4.67c   -0.0000           5
iter: 154 11:18:51   -24.303102c -4.93  -2.96    -0.0000           4
iter: 155 11:18:53   -24.303103c -5.06  -4.51c   -0.0000           2
iter: 156 11:18:56   -24.303083c -3.19  -3.67    -0.0000           5
iter: 157 11:18:59   -24.303102c -5.00  -4.32c   -0.0000           5
iter: 158 11:19:01   -24.303103c -5.13  -4.63c   -0.0000           2
iter: 159 11:19:04   -24.303083c -3.25  -3.98    -0.0000           5
iter: 160 11:19:07   -24.303102c -5.11  -3.64    -0.0000           5
iter: 161 11:19:09   -24.303103c -5.10  -4.47c   -0.0000           2
iter: 162 11:19:12   -24.303086c -3.01  -3.54    -0.0000           5
iter: 163 11:19:15   -24.303102c -5.22  -3.89    -0.0000           5
iter: 164 11:19:17   -24.303103c -5.10  -4.78c   -0.0000           2
iter: 165 11:19:21   -24.303083c -2.72  -3.87    -0.0000           5
iter: 166 11:19:24   -24.303102c -5.35  -3.59    -0.0000           5
iter: 167 11:19:26   -24.303103c -4.87  -4.74c   -0.0000           2
iter: 168 11:19:29   -24.303077c -2.43  -3.39    -0.0000           5
iter: 169 11:19:32   -24.303102c -5.50  -3.55    -0.0000           5
iter: 170 11:19:34   -24.303103c -4.36  -4.58c   -0.0000           2
iter: 171 11:19:37   -24.303094c -3.00  -4.30c   -0.0000           5
iter: 172 11:19:39   -24.303102c -5.03  -3.06    -0.0000           4
iter: 173 11:19:41   -24.303103c -4.30  -4.45c   -0.0000           2
iter: 174 11:19:44   -24.303056c -2.14  -3.35    -0.0000           5
iter: 175 11:19:47   -24.303102c -4.78  -3.57    -0.0000           5
iter: 176 11:19:49   -24.303103c -3.86  -4.33c   -0.0000           2
iter: 177 11:19:53   -24.303017c -1.99  -4.26c   -0.0000           6
iter: 178 11:19:56   -24.303102c -4.79  -3.26    -0.0000           5
iter: 179 11:19:59   -24.303102c -4.55  -4.00    -0.0000           5
iter: 180 11:20:01   -24.303103c -6.06c -5.21c   -0.0000           2

Occupied states converged after 329 e/g evaluations
Unoccupied states are not converged.

Converged after 180 iterations.

Dipole moment: (-0.000009, -0.000057, 0.003865) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.155744)
   1 C  ( 0.000000,  0.000000, -0.155623)
   2 H  ( 0.000000,  0.000000,  0.006213)
   3 H  ( 0.000000,  0.000000,  0.006215)
   4 H  ( 0.000000,  0.000000,  0.006218)
   5 H  ( 0.000000,  0.000000,  0.006215)

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

Kinetic:        +34.033799
Potential:      -34.754939
External:        +0.000000
XC:             -23.670614
Entropy (-ST):   +0.000000
Local:           +0.088651
SIC:             +0.000000
--------------------------
Free energy:    -24.303103
Extrapolated:   -24.303103

Spin contamination: 0.988713 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.17411    1.00000    -24.00604    1.00000
    1    -17.83098    1.00000    -18.17981    1.00000
    2    -15.40467    1.00000    -15.56142    1.00000
    3    -14.22788    1.00000    -14.41912    1.00000
    4    -12.13419    1.00000    -12.16905    1.00000
    5    -10.25659    0.00000    -12.16057    1.00000
    6     -4.09207    0.00000     -5.30271    0.00000
    7     -1.89565    0.00000     -1.24234    0.00000
    8     -1.59438    1.00000     -0.32102    0.00000
    9     -1.38186    0.00000     -0.24503    0.00000
   10     -0.07507    0.00000      0.09904    0.00000
   11      0.09137    0.00000      0.49730    0.00000
   12      0.13370    0.00000      0.66488    0.00000
   13      0.74216    0.00000      0.69182    0.00000
   14     32.50653    0.00000      0.74886    0.00000
   15     37.25012    0.00000      0.81934    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.031     0.031   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.504     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.038     0.038   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Poisson:                                    0.114     0.004   0.0% |
  Communicate from 1D:                       0.027     0.027   0.0% |
  Communicate from 2D:                       0.019     0.019   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.021     0.021   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.330     0.330   0.0% |
 vbar:                                       0.003     0.003   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1594.431     1.240   0.1% |
 Apply hamiltonian:                          0.082     0.082   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1591.662    13.610   0.8% |
  Get Search Direction:                     52.905    52.905   3.3% ||
  Inner loop:                             1521.464    57.863   3.6% ||
   Energy and gradients:                   138.452    11.023   0.7% |
    Unitary gradients:                      22.371    22.371   1.4% ||
    e/g grid calculations:                 105.058     9.772   0.6% |
     Apply hamiltonian:                     95.286    95.286   5.9% |-|
   Unitary matrix:                           1.118     1.118   0.1% |
   Update Kohn-Sham energy:               1324.031     0.116   0.0% |
    Density:                                66.404     0.059   0.0% |
     Atomic density matrices:                6.314     6.314   0.4% |
     Mix:                                   50.656    50.656   3.2% ||
     Multipole moments:                      0.817     0.817   0.1% |
     Pseudo density:                         8.558     8.504   0.5% |
      Symmetrize density:                    0.054     0.054   0.0% |
    Hamiltonian:                          1257.512     3.471   0.2% |
     Atomic:                                 0.562     0.554   0.0% |
      XC Correction:                         0.009     0.009   0.0% |
     Calculate atomic Hamiltonians:          0.894     0.894   0.1% |
     Communicate:                           95.944    95.944   6.0% |-|
     Hartree integrate/restrict:            44.818    44.818   2.8% ||
     New Kinetic Energy:                    34.891    34.891   2.2% ||
     Poisson:                              262.192     9.676   0.6% |
      Communicate from 1D:                  55.594    55.594   3.5% ||
      Communicate from 2D:                  47.876    47.876   3.0% ||
      Communicate to 1D:                    44.721    44.721   2.8% ||
      Communicate to 2D:                    57.430    57.430   3.6% ||
      FFT 1D:                               20.245    20.245   1.3% ||
      FFT 2D:                               26.649    26.649   1.7% ||
     XC 3D grid:                           809.275   809.275  50.5% |-------------------|
     vbar:                                   5.465     5.465   0.3% |
  Orthonormalize:                            3.682     0.072   0.0% |
   calc_s_matrix:                            0.585     0.585   0.0% |
   inverse-cholesky:                         0.621     0.621   0.0% |
   projections:                              0.049     0.049   0.0% |
   rotate_psi_s:                             2.355     2.355   0.1% |
 Hamiltonian:                                0.461     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:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.093     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:                                   0.008     0.008   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.299     0.299   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.021     0.000   0.0% |
  Orthonormalize:                            0.021     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 Subspace diag:                              0.941     0.004   0.0% |
  calc_h_matrix:                             0.672     0.098   0.0% |
   Apply hamiltonian:                        0.574     0.574   0.0% |
  diagonalize:                               0.047     0.047   0.0% |
  rotate_psi:                                0.218     0.218   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.912     7.912   0.5% |
-------------------------------------------------------------------
Total:                                              1602.879 100.0%

Memory usage: 763.93 MiB
Date: Fri Sep 22 11:20:03 2023
