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

User:   aes38@compute-91
Date:   Mon Oct  2 15:12:25 2023
Arch:   x86_64
Pid:    1133245
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/thirdext
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/thirdext/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-06,
                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-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.)

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: 182.12 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: 1e-06}
  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: 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.)

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: 245.72 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                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
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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 15:13:28   -27.902201  -0.41  -3.91    +0.0000           6
iter:   2 15:13:38   -27.923306  -1.00  -3.39    -0.0000           7
iter:   3 15:15:58   -27.921474  -0.24  -1.79    -0.0000         101
iter:   4 15:16:14   -27.923755c -0.51  -2.75    -0.0000          11
iter:   5 15:16:23   -27.925616c -1.04  -4.48c   -0.0000           6
iter:   6 15:16:32   -27.926853c -1.39  -3.67    -0.0000           6
iter:   7 15:16:42   -27.924989c -0.22  -4.08c   -0.0000           7
iter:   8 15:19:03   -27.927413c -0.98  -2.12    -0.0000         101
iter:   9 15:21:41   -27.927544c -1.55  -4.57c   +0.0000          12
iter:  10 15:21:52   -27.927983c -2.15  -3.87    +0.0000           7
iter:  11 15:22:03   -27.928086c -2.23  -2.85    +0.0000           8
iter:  12 15:22:16   -27.928137c -2.66  -3.48    +0.0000           9
iter:  13 15:22:19   -27.928166c -2.71  -4.46c   +0.0000           2
iter:  14 15:24:39   -27.926820c -0.91  -1.79    +0.0000         101
iter:  15 15:24:55   -27.928249c -2.13  -2.54    +0.0000          10
iter:  16 15:25:12   -27.928253c -2.11  -4.22c   +0.0000          10
iter:  17 15:25:15   -27.928254c -1.98  -4.06c   +0.0000           2
iter:  18 15:27:37   -27.906072  +0.61  -2.64    +0.0000         101
iter:  19 15:30:03   -27.938402  -0.43  -1.86    +0.0000         101
iter:  20 15:32:40   -27.933465  -0.75  -1.89    +0.0000         101
iter:  21 15:32:54   -27.950504  -0.25  -1.80    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  22 15:33:17   -27.923864  -1.12  -3.45    -0.0000           8
iter:  23 15:33:28   -27.926751  -0.86  -2.26    -0.0000           7
iter:  24 15:33:40   -27.927470c -0.91  -3.51    -0.0000           8
iter:  25 15:33:46   -27.928084c -1.87  -3.05    +0.0000           4
iter:  26 15:33:56   -27.928125c -1.43  -4.37c   +0.0000           7
iter:  27 15:34:02   -27.928156c -1.37  -2.97    +0.0000           4
iter:  28 15:34:12   -27.928332c -2.84  -2.66    +0.0000           7
iter:  29 15:34:15   -27.928293c -1.70  -4.11c   +0.0000           2
iter:  30 15:34:25   -27.928226c -1.53  -3.40    +0.0000           7
iter:  31 15:34:36   -27.928356c -2.26  -3.41    +0.0000           7
iter:  32 15:34:39   -27.928383c -3.30  -4.41c   +0.0000           2
iter:  33 15:34:49   -27.928256c -1.78  -3.04    +0.0000           7
iter:  34 15:34:55   -27.928381c -2.94  -2.70    +0.0000           4
iter:  35 15:35:01   -27.928392c -3.39  -2.95    +0.0000           4
iter:  36 15:35:13   -27.928383c -2.78  -3.52    +0.0000           8
iter:  37 15:35:16   -27.928398c -2.79  -4.25c   +0.0000           2
iter:  38 15:35:28   -27.927417c -1.16  -3.14    +0.0000           8
iter:  39 15:35:39   -27.928370c -2.89  -3.70    +0.0000           8
iter:  40 15:35:51   -27.928362c -2.51  -3.56    +0.0000           8
iter:  41 15:36:01   -27.928397c -3.99  -3.17    +0.0000           7
iter:  42 15:36:04   -27.928400c -4.04  -4.58c   +0.0000           2
iter:  43 15:38:25   -27.928198c -1.99  -1.79    -0.0000         101
iter:  44 15:38:37   -27.928399c -3.37  -2.74    +0.0000           8
iter:  45 15:38:40   -27.928410c -3.71  -4.09c   +0.0000           2
iter:  46 15:38:51   -27.928121c -1.99  -3.15    +0.0000           7
iter:  47 15:38:59   -27.928389c -3.22  -3.81    -0.0000           6
iter:  48 15:39:10   -27.928397c -3.28  -3.32    -0.0000           7
iter:  49 15:39:13   -27.928412c -3.30  -4.15c   -0.0000           2
iter:  50 15:39:28   -27.927623c -1.33  -3.47    +0.0000          11
iter:  51 15:39:37   -27.928379c -2.87  -3.74    +0.0000           6
iter:  52 15:39:47   -27.928365c -2.37  -2.98    +0.0000           7
iter:  53 15:39:59   -27.928401c -3.84  -3.29    +0.0000           8
iter:  54 15:40:02   -27.928404c -3.91  -4.55c   +0.0000           2
iter:  55 15:42:22   -27.928411c -2.67  -1.78    +0.0000         101
iter:  56 15:42:39   -27.916669  -0.82  -2.98    +0.0000          12
iter:  57 15:42:50   -27.926790  -1.03  -3.26    +0.0000           8
iter:  58 15:43:05   -27.948901  -0.02  -1.76    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  59 15:43:26   -27.899028  -0.82  -2.09    +0.0000           7
iter:  60 15:43:38   -27.887697  +0.64  -4.27c   -0.0000           8
iter:  61 15:43:49   -27.868697  +0.84  -3.92    -0.0000           7
iter:  62 15:44:01   -27.920352  -0.20  -4.46c   +0.0000           8
iter:  63 15:44:09   -27.924312  -0.73  -4.76c   -0.0000           6
iter:  64 15:44:21   -27.923803c -0.45  -3.31    -0.0000           8
iter:  65 15:44:33   -27.922723c -0.29  -3.65    -0.0000           8
iter:  66 15:44:44   -27.908543  +0.45  -4.15c   -0.0000           8
iter:  67 15:44:57   -27.927368  -1.20  -3.56    -0.0000           9
iter:  68 15:45:07   -27.927816  -2.00  -3.16    -0.0000           7
iter:  69 15:45:10   -27.927915c -2.32  -4.14c   -0.0000           2
iter:  70 15:45:24   -27.926165c -0.66  -3.90    -0.0000           9
iter:  71 15:45:35   -27.926609c -0.79  -3.40    -0.0000           8
iter:  72 15:45:46   -27.920643c -0.12  -3.21    -0.0000           7
iter:  73 15:45:58   -27.927674  -1.17  -3.77    -0.0000           9
iter:  74 15:46:04   -27.927858  -1.08  -3.15    -0.0000           4
iter:  75 15:46:33   -27.926301c -0.84  -4.28c   -0.0000          20
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iter: 309 16:18:35   -27.928416c -3.82  -3.49    +0.0000           8
iter: 310 16:18:42   -27.928416c -4.96  -3.03    +0.0000           4
iter: 311 16:18:44   -27.928417c -5.34  -5.13c   +0.0000           1
iter: 312 16:18:50   -27.928409c -3.40  -3.73    +0.0000           4
iter: 313 16:18:57   -27.928415c -4.52  -3.95    +0.0000           4
iter: 314 16:19:01   -27.928417c -4.86  -4.39c   +0.0000           2
iter: 315 16:19:07   -27.928411c -3.61  -3.41    +0.0000           4
iter: 316 16:19:13   -27.928416c -3.73  -3.55    +0.0000           4
iter: 317 16:19:24   -27.928369c -2.36  -3.64    +0.0000           8
iter: 318 16:19:34   -27.928416c -5.39  -3.71    +0.0000           7
iter: 319 16:19:36   -27.928416c -5.51  -5.94c   +0.0000           1
iter: 320 16:19:38   -27.928415c -4.16  -4.69c   +0.0000           1
iter: 321 16:19:40   -27.928416c -4.71  -5.40c   +0.0000           1
iter: 322 16:19:42   -27.928416c -5.23  -5.57c   +0.0000           1
iter: 323 16:19:44   -27.928416c -5.10  -5.38c   +0.0000           1
iter: 324 16:19:46   -27.928416c -4.66  -5.16c   +0.0000           1
iter: 325 16:19:47   -27.928416c -4.80  -5.29c   +0.0000           1
iter: 326 16:19:49   -27.928416c -4.87  -5.29c   +0.0000           1
iter: 327 16:19:51   -27.928416c -5.19  -5.58c   +0.0000           1
iter: 328 16:19:53   -27.928416c -5.08  -5.36c   +0.0000           1
iter: 329 16:19:55   -27.928416c -5.15  -5.50c   +0.0000           1
iter: 330 16:19:57   -27.928416c -5.15  -5.61c   +0.0000           1
iter: 331 16:19:59   -27.928416c -5.17  -5.66c   +0.0000           1
iter: 332 16:20:01   -27.928416c -5.27  -5.76c   +0.0000           1
iter: 333 16:20:03   -27.928416c -5.24  -5.75c   +0.0000           1
iter: 334 16:20:05   -27.928416c -5.18  -5.82c   +0.0000           1
iter: 335 16:20:07   -27.928416c -5.00  -5.70c   +0.0000           1
iter: 336 16:20:08   -27.928416c -5.30  -5.96c   +0.0000           1
iter: 337 16:20:10   -27.928416c -5.21  -5.71c   +0.0000           1
iter: 338 16:20:14   -27.928415c -4.77  -4.54c   +0.0000           2
iter: 339 16:20:15   -27.928416c -5.11  -5.69c   +0.0000           1
iter: 340 16:20:17   -27.928416c -5.40  -5.42c   +0.0000           1
iter: 341 16:20:21   -27.928416c -5.37  -4.72c   +0.0000           2
iter: 342 16:20:24   -27.928415c -5.00  -4.93c   +0.0000           2
iter: 343 16:20:26   -27.928416c -5.30  -5.61c   +0.0000           1
iter: 344 16:20:28   -27.928416c -5.70  -5.62c   +0.0000           1
iter: 345 16:20:30   -27.928416c -5.15  -5.17c   +0.0000           1
iter: 346 16:20:33   -27.928415c -4.60  -4.91c   +0.0000           2
iter: 347 16:20:36   -27.928416c -5.08  -4.89c   +0.0000           2
iter: 348 16:20:38   -27.928416c -5.71  -5.43c   +0.0000           1
iter: 349 16:20:40   -27.928416c -5.65  -5.53c   +0.0000           1
iter: 350 16:20:43   -27.928416c -5.21  -4.89c   +0.0000           2
iter: 351 16:20:45   -27.928416c -5.94  -5.42c   +0.0000           1
iter: 352 16:20:48   -27.928415c -4.99  -5.12c   +0.0000           2
iter: 353 16:20:50   -27.928416c -5.65  -5.29c   +0.0000           1
iter: 354 16:20:53   -27.928416c -5.47  -5.03c   +0.0000           2
iter: 355 16:20:55   -27.928416c -6.19c -5.42c   +0.0000           1

Occupied states converged after 1527 e/g evaluations
Unoccupied states are not converged.

Converged after 355 iterations.

Dipole moment: (0.000001, 0.000123, 0.000481) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.158621)
   1 C  ( 0.000000,  0.000000, -0.158616)
   2 H  ( 0.000000,  0.000000,  0.007164)
   3 H  ( 0.000000,  0.000000,  0.007165)
   4 H  ( 0.000000,  0.000000,  0.007165)
   5 H  ( 0.000000,  0.000000,  0.007165)

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

Kinetic:        +33.545099
Potential:      -34.108581
External:        +0.000000
XC:             -27.457162
Entropy (-ST):   +0.000000
Local:           +0.092228
SIC:             +0.000000
--------------------------
Free energy:    -27.928416
Extrapolated:   -27.928416

Spin contamination: 1.000298 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.71513    1.00000    -24.56261    1.00000
    1    -18.33372    1.00000    -18.69330    1.00000
    2    -15.74407    1.00000    -15.90381    1.00000
    3    -14.52074    1.00000    -14.69483    1.00000
    4    -12.51232    1.00000    -12.53417    1.00000
    5    -10.00902    0.00000    -12.30101    1.00000
    6     -3.74772    0.00000     -5.23393    0.00000
    7     -1.80101    0.00000     -1.27944    0.00000
    8     -1.53055    1.00000     -0.45599    0.00000
    9     -1.23920    0.00000     -0.37009    0.00000
   10     -0.05419    0.00000      0.04798    0.00000
   11      0.09485    0.00000      0.46874    0.00000
   12      0.14145    0.00000      0.61016    0.00000
   13      0.75665    0.00000      0.66790    0.00000
   14     32.57561    0.00000      0.66972    0.00000
   15     37.28326    0.00000      0.69899    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.026     0.026   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.411     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:                                0.203     0.203   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.104     0.005   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.017     0.017   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.020     0.020   0.0% |
  FFT 1D:                                    0.007     0.007   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 1.080     1.080   0.0% |
 vbar:                                       0.003     0.003   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4066.344     2.330   0.1% |
 Apply hamiltonian:                          0.176     0.176   0.0% |
 Density:                                    0.023     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:                4061.868    25.436   0.6% |
  Get Search Direction:                    108.903   108.903   2.6% ||
  Inner loop:                             3920.463    65.581   1.6% ||
   Energy and gradients:                   531.095    11.905   0.3% |
    Unitary gradients:                      21.844    21.844   0.5% |
    e/g grid calculations:                 497.347    10.143   0.2% |
     Apply hamiltonian:                    487.204   487.204  11.8% |----|
   Unitary matrix:                           1.236     1.236   0.0% |
   Update Kohn-Sham energy:               3322.551     0.134   0.0% |
    Density:                                70.145     0.063   0.0% |
     Atomic density matrices:                6.946     6.946   0.2% |
     Mix:                                   53.014    53.014   1.3% ||
     Multipole moments:                      0.466     0.466   0.0% |
     Pseudo density:                         9.656     9.599   0.2% |
      Symmetrize density:                    0.058     0.058   0.0% |
    Hamiltonian:                          3252.272     3.153   0.1% |
     Atomic:                                 0.635     0.626   0.0% |
      XC Correction:                         0.009     0.009   0.0% |
     Calculate atomic Hamiltonians:          0.970     0.970   0.0% |
     Communicate:                          249.165   249.165   6.1% |-|
     Hartree integrate/restrict:            47.097    47.097   1.1% |
     New Kinetic Energy:                    32.907    32.907   0.8% |
     Poisson:                              260.949     9.947   0.2% |
      Communicate from 1D:                  53.549    53.549   1.3% ||
      Communicate from 2D:                  47.587    47.587   1.2% |
      Communicate to 1D:                    44.617    44.617   1.1% |
      Communicate to 2D:                    55.977    55.977   1.4% ||
      FFT 1D:                               20.976    20.976   0.5% |
      FFT 2D:                               28.296    28.296   0.7% |
     XC 3D grid:                          2651.002  2651.002  64.5% |-------------------------|
     vbar:                                   6.393     6.393   0.2% |
  Orthonormalize:                            7.066     0.154   0.0% |
   calc_s_matrix:                            1.205     1.205   0.0% |
   inverse-cholesky:                         0.995     0.995   0.0% |
   projections:                              0.102     0.102   0.0% |
   rotate_psi_s:                             4.609     4.609   0.1% |
 Hamiltonian:                                1.139     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:                               0.087     0.087   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.093     0.004   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:                        0.019     0.019   0.0% |
   FFT 1D:                                   0.008     0.008   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.927     0.927   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:                              0.786     0.002   0.0% |
  calc_h_matrix:                             0.723     0.023   0.0% |
   Apply hamiltonian:                        0.699     0.699   0.0% |
  diagonalize:                               0.009     0.009   0.0% |
  rotate_psi:                                0.053     0.053   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      45.403    45.403   1.1% |
-------------------------------------------------------------------
Total:                                              4113.185 100.0%

Memory usage: 630.68 MiB
Date: Mon Oct  2 16:20:58 2023
