
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-41
Date:   Fri Oct 20 14:07:38 2023
Arch:   x86_64
Pid:    1258512
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/seventhext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_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 /users/home/aes38/Rydberg/new/ethylene/Real/seventhext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-05,
                energy: 0.0005}
  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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  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}
  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: 1e-05 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 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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: 184.01 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

Input parameters:
  convergence: {eigenstates: 0.00031622776601683794}
  xc: TPSS

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: 0.000316228 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.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 247.44 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 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 14:08:00   -26.975940  -0.37  -3.45    +0.0000           4
iter:   2 14:08:07   -26.994879  -0.36  -3.00    +0.0000           5
iter:   3 14:08:14   -26.989271  +0.06  -3.65    +0.0000           5
iter:   4 14:08:20   -26.997344  -0.55  -3.31    +0.0000           4
iter:   5 14:08:23   -26.996400  -0.36  -4.40c   +0.0000           2
iter:   6 14:08:27   -26.998329c -0.69  -4.65c   +0.0000           2
iter:   7 14:08:39   -26.996559c +0.44  -2.83    +0.0000           9
iter:   8 14:08:49   -26.995568c -0.18  -4.20c   +0.0000           7
iter:   9 14:08:53   -26.998622c -0.60  -4.27c   +0.0000           2
iter:  10 14:08:56   -26.999074c -0.89  -4.27c   +0.0000           2
iter:  11 14:09:02   -26.998927c +0.83  -3.61    +0.0000           4
iter:  12 14:09:18   -26.995704c +1.45  -3.56    +0.0000          11
iter:  13 14:09:28   -26.995680c -0.07  -3.75    +0.0000           5
iter:  14 14:09:34   -26.999119c -0.66  -3.53    +0.0000           4
iter:  15 14:09:44   -26.999501c +0.66  -4.02c   +0.0000           6
iter:  16 14:09:51   -26.992092  +0.09  -4.25c   +0.0000           5
iter:  17 14:09:54   -26.998879  -0.53  -4.38c   +0.0000           2
iter:  18 14:09:58   -26.999701  -0.62  -4.27c   +0.0000           2
iter:  19 14:10:02   -27.000608c -1.08  -4.35c   +0.0000           2
iter:  20 14:10:05   -27.000769c -0.85  -4.21c   +0.0000           2
iter:  21 14:10:07   -27.001083c -1.16  -4.15c   +0.0000           1
iter:  22 14:10:10   -27.000983c -1.03  -4.22c   -0.0000           2
iter:  23 14:10:16   -27.001160c -1.23  -4.70c   -0.0000           4
iter:  24 14:10:19   -27.001180c -1.14  -4.59c   +0.0000           2
iter:  25 14:10:23   -27.001303c -0.54  -4.42c   -0.0000           2
iter:  26 14:10:26   -27.000975c -0.90  -4.33c   +0.0000           2
iter:  27 14:10:28   -27.001396c -1.27  -4.15c   +0.0000           1
iter:  28 14:10:34   -27.001528c -1.44  -4.18c   -0.0000           4
iter:  29 14:10:35   -27.001431c -0.52  -3.83    -0.0000           1
iter:  30 14:10:43   -26.999845c -0.67  -3.29    -0.0000           5
iter:  31 14:10:53   -27.001220c -1.23  -3.40    -0.0000           7
iter:  32 14:10:55   -27.001528c -1.32  -4.46c   -0.0000           1
iter:  33 14:10:57   -27.001474c -1.49  -4.13c   -0.0000           1
iter:  34 14:10:58   -27.001095c -1.24  -3.72    -0.0000           1
iter:  35 14:11:04   -27.000995c -1.41  -3.12    -0.0000           4
iter:  36 14:11:06   -27.001130c -1.01  -4.38c   -0.0000           1
iter:  37 14:11:16   -27.000985c -1.09  -2.86    +0.0000           7
iter:  38 14:11:26   -27.001287c -1.59  -3.46    -0.0000           7
iter:  39 14:11:28   -27.001422c -1.47  -4.54c   -0.0000           1
iter:  40 14:11:38   -27.001382c -1.55  -2.84    -0.0000           6
iter:  41 14:11:40   -27.001414c -1.64  -4.58c   -0.0000           1
iter:  42 14:11:51   -27.001044c -1.17  -3.05    -0.0000           8
iter:  43 14:11:54   -27.001400c -0.43  -4.16c   -0.0000           2
iter:  44 14:12:07   -26.999403c -0.54  -4.03c   -0.0000           9
iter:  45 14:12:14   -27.001360c -1.36  -3.37    -0.0000           5
iter:  46 14:12:27   -27.000157c -0.78  -3.63    -0.0000           9
iter:  47 14:12:35   -27.001486c -1.29  -2.64    -0.0000           5
iter:  48 14:12:46   -27.001381c -1.49  -4.13c   -0.0000           8
iter:  49 14:12:53   -27.001449c -1.95  -4.34c   -0.0000           5
iter:  50 14:13:04   -27.001410c -1.22  -4.11c   -0.0000           7
iter:  51 14:13:05   -27.001441c -1.80  -4.82c   -0.0000           1
iter:  52 14:13:07   -27.001434c -1.94  -5.02c   -0.0000           1
iter:  53 14:13:14   -27.001381c -1.97  -3.38    -0.0000           5
iter:  54 14:13:16   -27.001380c -2.17  -5.04c   -0.0000           1
iter:  55 14:13:25   -27.001281c -1.20  -2.78    -0.0000           6
iter:  56 14:13:28   -27.001322c -1.90  -4.06c   -0.0000           2
iter:  57 14:13:38   -27.001344c -1.82  -4.17c   -0.0000           7
iter:  58 14:13:40   -27.001336c -0.85  -4.65c   -0.0000           1
iter:  59 14:13:52   -27.001285c -1.69  -3.32    -0.0000           7
iter:  60 14:13:54   -27.001330c -2.03  -4.82c   -0.0000           1
iter:  61 14:14:01   -27.001346c -1.73  -2.90    -0.0000           5
iter:  62 14:14:08   -27.001347c -2.21  -4.74c   -0.0000           5
iter:  63 14:14:20   -27.000967c -1.11  -3.16    -0.0000           8
iter:  64 14:14:27   -27.001340c -1.25  -2.84    -0.0000           5
iter:  65 14:14:39   -27.001284c -1.71  -3.78    -0.0000           8
iter:  66 14:14:40   -27.001319c -2.07  -4.64c   -0.0000           1
iter:  67 14:14:52   -27.001020c -1.17  -2.84    -0.0000           8
iter:  68 14:15:00   -27.001343c -1.36  -2.95    -0.0000           5
iter:  69 14:15:09   -27.001191c -1.57  -3.06    -0.0000           6
iter:  70 14:15:11   -27.001320c -1.78  -4.37c   -0.0000           1
iter:  71 14:15:21   -27.000060c -0.84  -2.61    -0.0000           7
iter:  72 14:15:32   -27.001313c -1.69  -3.60    -0.0000           8
iter:  73 14:15:34   -27.001389c -1.17  -4.36c   -0.0000           1
iter:  74 14:15:36   -27.001400c -1.70  -5.01c   -0.0000           1
iter:  75 14:15:43   -27.001373c -2.03  -3.18    -0.0000           5
iter:  76 14:15:45   -27.001381c -2.17  -5.02c   -0.0000           1
iter:  77 14:15:55   -27.001066c -1.29  -3.20    -0.0000           7
iter:  78 14:16:04   -27.001364c -1.88  -2.61    -0.0000           6
iter:  79 14:16:06   -27.001385c -1.86  -4.63c   -0.0000           1
iter:  80 14:16:08   -27.001394c -1.73  -5.18c   -0.0000           1
iter:  81 14:16:11   -27.001268c -1.56  -3.99    -0.0000           2
iter:  82 14:16:21   -27.001332c -1.77  -2.41    -0.0000           6
iter:  83 14:16:23   -27.001385c -1.57  -4.67c   -0.0000           1
iter:  84 14:16:24   -27.001402c -1.73  -4.86c   -0.0000           1
iter:  85 14:16:34   -27.001377c -0.46  -3.45    -0.0000           7
iter:  86 14:16:36   -27.001353c -1.77  -5.21c   -0.0000           1
iter:  87 14:16:38   -27.001383c -2.16  -5.11c   -0.0000           1
iter:  88 14:16:49   -27.001350c -1.62  -3.00    -0.0000           8
iter:  89 14:16:58   -27.001377c -2.12  -3.09    -0.0000           6
iter:  90 14:17:01   -27.001344c -2.02  -4.22c   -0.0000           2
iter:  91 14:17:07   -27.001350c -2.03  -3.41    -0.0000           4
iter:  92 14:17:09   -27.001380c -1.81  -5.09c   -0.0000           1
iter:  93 14:17:21   -27.001090c -1.35  -2.82    -0.0000           8
iter:  94 14:17:28   -27.001379c -1.96  -3.62    -0.0000           5
iter:  95 14:17:40   -27.001296c -1.36  -3.58    -0.0000           7
iter:  96 14:17:47   -27.001389c -2.29  -3.37    -0.0000           5
iter:  97 14:17:49   -27.001387c -2.80  -5.46c   -0.0000           1
iter:  98 14:17:53   -27.001362c -2.35  -3.13    -0.0000           3
iter:  99 14:17:55   -27.001363c -2.79  -5.45c   -0.0000           1
iter: 100 14:17:58   -27.001354c -2.48  -4.56c   -0.0000           2
iter: 101 14:18:02   -27.001324c -1.90  -4.38c   -0.0000           2
iter: 102 14:18:08   -27.001266c -2.08  -3.38    -0.0000           4
iter: 103 14:18:11   -27.001267c -2.44  -4.97c   -0.0000           2
iter: 104 14:18:14   -27.001234c -1.98  -4.57c   -0.0000           2
iter: 105 14:18:17   -27.001207c -2.19  -4.36c   -0.0000           2
iter: 106 14:18:20   -27.001214c -2.23  -4.22c   -0.0000           2
iter: 107 14:18:26   -27.001177c -1.52  -1.99    -0.0000           4
iter: 108 14:18:30   -27.001217c -2.00  -4.39c   -0.0000           2
iter: 109 14:18:33   -27.001265c -2.41  -4.66c   -0.0000           2
iter: 110 14:18:36   -27.001266c -2.47  -4.67c   -0.0000           2
iter: 111 14:18:39   -27.001239c -2.10  -4.45c   -0.0000           2
iter: 112 14:18:42   -27.001258c -2.21  -4.48c   -0.0000           2
iter: 113 14:18:46   -27.001288c -2.23  -4.36c   -0.0000           2
iter: 114 14:18:49   -27.001303c -2.39  -4.22c   -0.0000           2
iter: 115 14:18:53   -27.001314c -2.22  -3.08    -0.0000           3
iter: 116 14:18:55   -27.001317c -2.53  -5.31c   -0.0000           1
iter: 117 14:18:57   -27.001324c -2.59  -4.96c   -0.0000           1
iter: 118 14:19:04   -27.001324c -2.36  -4.39c   -0.0000           5
iter: 119 14:19:06   -27.001336c -2.93  -5.30c   -0.0000           1
iter: 120 14:19:09   -27.001337c -3.10  -4.33c   -0.0000           2
iter: 121 14:19:15   -27.001325c -2.78  -3.82    -0.0000           4
iter: 122 14:19:17   -27.001332c -3.30  -5.29c   -0.0000           1
iter: 123 14:19:23   -27.001325c -2.42  -3.45    -0.0000           4
iter: 124 14:19:26   -27.001334c -3.05  -4.46c   -0.0000           2
iter: 125 14:19:32   -27.001331c -3.05  -3.89    -0.0000           4
iter: 126 14:19:34   -27.001334c -3.24  -5.28c   -0.0000           1
iter: 127 14:19:41   -27.001330c -2.65  -3.44    -0.0000           5
iter: 128 14:19:43   -27.001335c -3.33  -5.04c   -0.0000           1
iter: 129 14:19:49   -27.001323c -2.41  -3.52    -0.0000           4
iter: 130 14:19:51   -27.001336c -3.29  -5.03c   -0.0000           1
iter: 131 14:19:57   -27.001333c -2.71  -3.43    -0.0000           4
iter: 132 14:19:59   -27.001337c -3.29  -4.92c   -0.0000           1
iter: 133 14:20:05   -27.001310c -2.25  -3.40    -0.0000           4
iter: 134 14:20:13   -27.001339c -3.35  -4.08c   -0.0000           5
iter: 135 14:20:15   -27.001337c -2.79  -5.10c   -0.0000           1
iter: 136 14:20:16   -27.001339c -3.39  -5.34c   -0.0000           1
iter: 137 14:20:18   -27.001339c -3.39  -5.28c   -0.0000           1
iter: 138 14:20:26   -27.001335c -2.97  -3.90    -0.0000           4
iter: 139 14:20:27   -27.001339c -2.89  -5.07c   -0.0000           1
iter: 140 14:20:33   -27.001313c -2.10  -3.35    -0.0000           4
iter: 141 14:20:41   -27.001332c -2.43  -3.06    -0.0000           5
iter: 142 14:20:43   -27.001345c -1.67  -4.92c   -0.0000           1
iter: 143 14:20:45   -27.001341c -3.05  -5.76c   -0.0000           1
iter: 144 14:20:47   -27.001340c -3.44  -5.71c   -0.0000           1
iter: 145 14:20:48   -27.001340c -3.56c -5.59c   -0.0000           1

Occupied states converged after 510 e/g evaluations
Unoccupied states are not converged.

Converged after 145 iterations.

Dipole moment: (-0.000015, 0.000455, -0.002475) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.166712)
   1 C  ( 0.000000,  0.000000, -0.166717)
   2 H  ( 0.000000,  0.000000,  0.006941)
   3 H  ( 0.000000,  0.000000,  0.006940)
   4 H  ( 0.000000,  0.000000,  0.006941)
   5 H  ( 0.000000,  0.000000,  0.006941)

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

Kinetic:        +31.808335
Potential:      -32.057642
External:        +0.000000
XC:             -26.844387
Entropy (-ST):   +0.000000
Local:           +0.092354
SIC:             +0.000000
--------------------------
Free energy:    -27.001340
Extrapolated:   -27.001340

Spin contamination: 1.031372 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.66929    1.00000    -25.53751    1.00000
    1    -19.32818    1.00000    -19.73993    1.00000
    2    -16.69204    1.00000    -16.85952    1.00000
    3    -15.51810    1.00000    -15.73990    1.00000
    4    -13.47112    1.00000    -13.51542    1.00000
    5    -10.91396    0.00000    -13.27661    1.00000
    6     -4.61373    0.00000     -6.15935    0.00000
    7     -2.16777    0.00000     -1.77154    0.00000
    8     -1.55934    0.00000     -0.88016    0.00000
    9     -1.45527    0.00000     -0.57863    0.00000
   10     -0.98550    1.00000     -0.13822    0.00000
   11     -0.70027    0.00000      0.38361    0.00000
   12     -0.49971    0.00000      0.60869    0.00000
   13      0.78564    0.00000      0.61883    0.00000
   14      1.68622    0.00000      0.63185    0.00000
   15     15.11936    0.00000      0.64266    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.023     0.023   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.450     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:                                0.222     0.222   0.0% |
 Hartree integrate/restrict:                 0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.109     0.004   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.018     0.018   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.022     0.022   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 1.098     1.098   0.1% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 784.960     0.884   0.1% |
 Apply hamiltonian:                          0.177     0.177   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:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 782.695    10.231   1.3% ||
  Get Search Direction:                     44.649    44.649   5.6% |-|
  Inner loop:                              724.952    15.269   1.9% ||
   Energy and gradients:                    98.685     2.183   0.3% |
    Unitary gradients:                       4.030     4.030   0.5% |
    e/g grid calculations:                  92.472     1.854   0.2% |
     Apply hamiltonian:                     90.618    90.618  11.4% |----|
   Unitary matrix:                           0.219     0.219   0.0% |
   Update Kohn-Sham energy:                610.780     0.024   0.0% |
    Density:                                12.591     0.011   0.0% |
     Atomic density matrices:                1.231     1.231   0.2% |
     Mix:                                    9.639     9.639   1.2% |
     Multipole moments:                      0.085     0.085   0.0% |
     Pseudo density:                         1.624     1.614   0.2% |
      Symmetrize density:                    0.010     0.010   0.0% |
    Hamiltonian:                           598.165     0.642   0.1% |
     Atomic:                                 0.132     0.130   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.175     0.175   0.0% |
     Communicate:                           46.076    46.076   5.8% |-|
     Hartree integrate/restrict:             8.528     8.528   1.1% |
     New Kinetic Energy:                     6.252     6.252   0.8% |
     Poisson:                               48.105     1.988   0.3% |
      Communicate from 1D:                   9.921     9.921   1.3% ||
      Communicate from 2D:                   8.613     8.613   1.1% |
      Communicate to 1D:                     8.261     8.261   1.0% |
      Communicate to 2D:                    10.305    10.305   1.3% ||
      FFT 1D:                                3.833     3.833   0.5% |
      FFT 2D:                                5.184     5.184   0.7% |
     XC 3D grid:                           487.294   487.294  61.4% |------------------------|
     vbar:                                   0.960     0.960   0.1% |
  Orthonormalize:                            2.863     0.054   0.0% |
   calc_s_matrix:                            0.443     0.443   0.1% |
   inverse-cholesky:                         0.380     0.380   0.0% |
   projections:                              0.035     0.035   0.0% |
   rotate_psi_s:                             1.951     1.951   0.2% |
 Hamiltonian:                                1.155     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:                               0.091     0.091   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.103     0.004   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.031     0.031   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.929     0.929   0.1% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.025     0.000   0.0% |
  Orthonormalize:                            0.025     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.008     0.008   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.644     6.644   0.8% |
-------------------------------------------------------------------
Total:                                               793.079 100.0%

Memory usage: 516.93 MiB
Date: Fri Oct 20 14:20:52 2023
