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

User:   aes38@compute-18
Date:   Mon Oct  2 15:22:49 2023
Arch:   x86_64
Pid:    1188235
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/fromg/fifthext
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: 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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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 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: 187.96 MiB
  Calculator: 42.81 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.40 MiB
      Arrays: 11.15 MiB
      XC: 1.24 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 15.30 MiB
      Arrays psit_nG: 13.23 MiB
      Eigensolver: 2.07 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 46
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... 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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/C.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=5.5469 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.6719 Bohr: 2p-sz confined orbital
    #     l=0, rc=3.0312 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.7500 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.6719 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 237.40 MiB
  Calculator: 42.81 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.40 MiB
      Arrays: 11.15 MiB
      XC: 1.24 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 15.30 MiB
      Arrays psit_nG: 13.23 MiB
      Eigensolver: 2.07 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 6
Number of atomic orbitals: 46
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 15:23:21   -23.197328  +0.47  -4.62c   -0.0000           4
iter:   2 15:23:33   -24.506656  +0.74  -4.43c   -0.0000           5
iter:   3 15:23:45   -25.064451  +1.79  -2.15    +0.0000           5
iter:   4 15:23:57   -24.855710  +2.36  -3.72    -0.0000           5
iter:   5 15:24:09   -25.729016  +1.87  -3.53    -0.0000           5
iter:   6 15:24:21   -25.523902  +2.22  -4.86c   +0.0000           5
iter:   7 15:24:33   -26.013840  +1.87  -3.56    -0.0000           5
iter:   8 15:24:43   -26.357273  +1.62  -4.77c   -0.0000           4
iter:   9 15:24:55   -26.515205  +1.67  -5.30c   +0.0000           5
iter:  10 15:25:05   -24.067799  +2.76  -4.57c   -0.0000           4
iter:  11 15:25:17   -25.693930  +2.37  -5.23c   -0.0000           5
iter:  12 15:25:29   -24.602464  +2.70  -5.01c   -0.0000           5
iter:  13 15:25:41   -26.192532  +2.16  -5.24c   +0.0000           5
iter:  14 15:25:53   -26.872970  +0.99  -4.90c   -0.0000           5
iter:  15 15:26:03   -26.903394  +0.60  -4.97c   -0.0000           4
iter:  16 15:26:11   -26.898403  +0.93  -3.98    -0.0000           3
iter:  17 15:26:20   -26.912068  +1.03  -5.48c   -0.0000           4
iter:  18 15:26:32   -26.497135  +2.02  -5.25c   -0.0000           5
iter:  19 15:26:40   -26.934840  +0.88  -4.32c   -0.0000           3
iter:  20 15:26:48   -26.916403  +1.20  -3.74    -0.0000           3
iter:  21 15:26:55   -26.983189  -0.03  -4.12c   -0.0000           3
iter:  22 15:27:03   -26.976632  +0.54  -4.06c   -0.0000           3
iter:  23 15:27:10   -26.969345  +0.77  -4.32c   -0.0000           3
iter:  24 15:27:22   -26.874983  +1.39  -4.43c   -0.0000           5
iter:  25 15:27:30   -26.996703  -0.56  -4.28c   -0.0000           3
iter:  26 15:27:37   -26.998525  -0.82  -4.71c   -0.0000           3
iter:  27 15:27:45   -26.998649c -0.54  -4.57c   -0.0000           3
iter:  28 15:27:53   -26.997991c -0.49  -4.88c   -0.0000           3
iter:  29 15:27:58   -27.000112c -1.01  -5.19c   -0.0000           2
iter:  30 15:28:04   -27.000460c -1.01  -5.22c   -0.0000           2
iter:  31 15:28:09   -27.000687c -0.94  -4.95c   -0.0000           2
iter:  32 15:28:14   -27.001091c -1.05  -5.30c   -0.0000           2
iter:  33 15:28:17   -27.001380c -1.53  -4.27c   -0.0000           1
iter:  34 15:28:23   -27.001389c -1.26  -5.22c   -0.0000           2
iter:  35 15:28:26   -27.001507c -1.50  -4.29c   -0.0000           1
iter:  36 15:28:31   -27.001418c -1.35  -5.13c   -0.0000           2
iter:  37 15:28:36   -27.001543c -1.48  -5.15c   -0.0000           2
iter:  38 15:28:39   -27.001543c -1.82  -4.41c   -0.0000           1
iter:  39 15:28:45   -27.001367c -1.73  -5.00c   -0.0000           2
iter:  40 15:28:48   -27.001172c -1.62  -4.21c   -0.0000           1
iter:  41 15:28:51   -27.000685c -1.29  -3.96    -0.0000           1
iter:  42 15:28:56   -27.000828c -1.53  -5.15c   -0.0000           2
iter:  43 15:28:59   -27.001088c -1.94  -4.51c   -0.0000           1
iter:  44 15:29:02   -27.001113c -2.11  -4.72c   -0.0000           1
iter:  45 15:29:05   -27.001014c -1.95  -4.50c   -0.0000           1
iter:  46 15:29:08   -27.000761c -1.63  -4.25c   -0.0000           1
iter:  47 15:29:11   -27.000707c -1.69  -4.40c   -0.0000           1
iter:  48 15:29:14   -27.000873c -2.19  -4.86c   -0.0000           1
iter:  49 15:29:18   -27.000887c -2.29  -4.75c   -0.0000           1
iter:  50 15:29:21   -27.000850c -2.06  -4.42c   -0.0000           1
iter:  51 15:29:24   -27.000806c -1.88  -4.34c   -0.0000           1
iter:  52 15:29:27   -27.000892c -2.07  -4.59c   -0.0000           1
iter:  53 15:29:30   -27.001011c -2.27  -4.79c   -0.0000           1
iter:  54 15:29:33   -27.001070c -2.25  -4.58c   -0.0000           1
iter:  55 15:29:36   -27.001134c -2.18  -4.51c   -0.0000           1
iter:  56 15:29:39   -27.001139c -2.20  -4.77c   -0.0000           1
iter:  57 15:29:42   -27.001142c -2.64  -5.25c   -0.0000           1
iter:  58 15:29:45   -27.001139c -2.71  -5.12c   -0.0000           1
iter:  59 15:29:48   -27.001117c -2.69  -4.96c   -0.0000           1
iter:  60 15:29:51   -27.001049c -2.35  -4.75c   -0.0000           1
iter:  61 15:29:54   -27.001047c -2.60  -5.12c   -0.0000           1
iter:  62 15:29:57   -27.001057c -2.72  -5.15c   -0.0000           1
iter:  63 15:30:00   -27.001051c -2.77  -4.96c   -0.0000           1
iter:  64 15:30:04   -27.001050c -2.58  -4.94c   -0.0000           1
iter:  65 15:30:07   -27.001067c -2.87  -5.40c   -0.0000           1
iter:  66 15:30:10   -27.001059c -3.03  -5.17c   -0.0000           1
iter:  67 15:30:13   -27.001055c -3.30  -5.31c   -0.0000           1
iter:  68 15:30:16   -27.001025c -3.19  -5.08c   -0.0000           1
iter:  69 15:30:23   -27.001003c -3.04  -4.81c   -0.0000           3
iter:  70 15:30:26   -27.000986c -3.10  -5.18c   -0.0000           1
iter:  71 15:30:30   -27.000964c -3.02  -4.94c   -0.0000           1
iter:  72 15:30:33   -27.000969c -2.95  -5.07c   -0.0000           1
iter:  73 15:30:36   -27.000985c -3.08  -5.18c   -0.0000           1
iter:  74 15:30:39   -27.001018c -3.04  -5.09c   -0.0000           1
iter:  75 15:30:46   -27.001036c -3.36  -4.77c   -0.0000           3
iter:  76 15:30:49   -27.001047c -3.35  -5.22c   -0.0000           1
iter:  77 15:30:52   -27.001056c -3.13  -5.13c   -0.0000           1
iter:  78 15:30:56   -27.001049c -3.38  -5.28c   -0.0000           1
iter:  79 15:30:59   -27.001034c -3.39  -5.20c   -0.0000           1
iter:  80 15:31:02   -27.001022c -3.34  -5.24c   -0.0000           1
iter:  81 15:31:11   -27.001015c -3.27  -5.22c   -0.0000           4
iter:  82 15:31:15   -27.001007c -3.05  -4.94c   -0.0000           1
iter:  83 15:31:24   -27.001021c -3.12  -4.98c   -0.0000           4
iter:  84 15:31:34   -27.001048c -2.78  -4.88c   -0.0000           4
iter:  85 15:31:37   -27.001062c -2.61  -4.78c   -0.0000           1
iter:  86 15:31:47   -27.001087c -2.75  -5.46c   -0.0000           4
iter:  87 15:31:57   -27.001110c -2.53  -5.07c   -0.0000           4
iter:  88 15:32:07   -27.001114c -2.37  -5.17c   -0.0000           4
iter:  89 15:32:23   -27.001043c -1.85  -4.95c   +0.0000           7
iter:  90 15:32:38   -27.000966c -1.80  -4.39c   +0.0000           6
iter:  91 15:32:59   -27.000566c -1.32  -4.87c   +0.0000           9
iter:  92 15:33:22   -26.998962c -0.74  -4.70c   +0.0000          10
iter:  93 15:33:43   -26.997140c -0.46  -3.31    +0.0000           9
iter:  94 15:34:09   -26.992514  -0.12  -3.97    +0.0000          11
iter:  95 15:34:37   -26.970061  +0.42  -4.41c   +0.0000          12
iter:  96 15:35:05   -26.922428  +0.80  -5.62c   +0.0000          12
iter:  97 15:35:48   -25.264428  +1.99  -4.62c   +0.0000          19
iter:  98 15:36:12   -21.895834  +2.40  -1.86    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  99 15:36:54   -23.617463  +1.84  -3.00    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 100 15:37:29   -26.690367  +1.45  -4.22c   +0.0000           7
iter: 101 15:37:48   -27.264764  +1.12  -3.97    +0.0000           8
iter: 102 15:38:03   -27.330059  +1.47  -4.08c   -0.0000           6
iter: 103 15:38:21   -26.442659  +2.14  -4.45c   -0.0000           8
iter: 104 15:38:43   -24.929203  +2.24  -4.25c   +0.0000           9
iter: 105 15:39:04   -26.468301  +2.13  -3.64    +0.0000           9
iter: 106 15:39:25   -24.964815  +2.24  -4.35c   +0.0000           9
iter: 107 15:39:44   -22.997422  +2.40  -4.80c   +0.0000           8
iter: 108 15:40:03   -24.910949  +2.24  -4.30c   +0.0000           8
iter: 109 15:40:24   -26.678268  +2.02  -4.67c   +0.0000           9
iter: 110 15:40:45   -25.236370  +2.20  -4.58c   +0.0000           9
iter: 111 15:41:04   -23.677034  +2.36  -4.84c   +0.0000           8
iter: 112 15:41:22   -23.588417  +2.28  -4.83c   +0.0000           8
iter: 113 15:41:41   -23.416538  +2.25  -4.98c   +0.0000           8
iter: 114 15:42:00   -23.086417  +2.28  -5.37c   +0.0000           8
iter: 115 15:42:22   -23.423162  +2.24  -5.24c   +0.0000           9
iter: 116 15:42:41   -23.679445  +2.29  -4.87c   +0.0000           8
iter: 117 15:43:02   -23.981681  +2.33  -4.32c   +0.0000           9
iter: 118 15:43:21   -24.231885  +2.40  -4.02c   +0.0000           8
iter: 119 15:43:40   -27.413728  +1.54  -4.45c   +0.0000           8
iter: 120 15:43:59   -27.762091  +1.10  -4.58c   +0.0000           8
iter: 121 15:44:18   -27.478972  +1.56  -4.17c   +0.0000           8
iter: 122 15:44:39   -27.837182  +1.74  -5.13c   +0.0000           9
iter: 123 15:44:58   -27.861025  +1.57  -4.61c   +0.0000           8
iter: 124 15:45:17   -27.963785  +1.59  -4.93c   +0.0000           8
iter: 125 15:45:36   -27.951925  +1.93  -3.93    +0.0000           8
iter: 126 15:45:54   -28.357030  +0.99  -3.76    +0.0000           8
iter: 127 15:46:13   -28.427558  +0.19  -4.71c   +0.0000           8
iter: 128 15:46:32   -28.439687  +0.51  -4.89c   +0.0000           8
iter: 129 15:46:51   -28.437457  +0.29  -4.81c   +0.0000           8
iter: 130 15:47:07   -28.379798  +1.13  -4.50c   +0.0000           7
iter: 131 15:47:26   -28.429417  +0.72  -4.82c   +0.0000           8
iter: 132 15:47:45   -28.471421  +0.08  -4.70c   +0.0000           8
iter: 133 15:48:02   -28.480219  -0.64  -4.70c   +0.0000           7
iter: 134 15:48:19   -28.482666  -0.94  -4.34c   +0.0000           7
iter: 135 15:48:38   -28.438973  +0.98  -5.52c   +0.0000           8
iter: 136 15:48:54   -28.482175  -0.17  -4.82c   +0.0000           7
iter: 137 15:49:11   -28.486020  -0.64  -4.51c   +0.0000           7
iter: 138 15:49:25   -28.486959c -0.73  -4.63c   +0.0000           6
iter: 139 15:49:42   -28.462350  +0.72  -4.83c   +0.0000           7
iter: 140 15:49:56   -28.485028  -0.15  -4.44c   +0.0000           6
iter: 141 15:50:13   -28.486889  -0.37  -4.55c   +0.0000           7
iter: 142 15:50:29   -28.483701c +0.05  -4.27c   +0.0000           7
iter: 143 15:50:46   -28.484108c +0.22  -4.64c   +0.0000           7
iter: 144 15:51:05   -28.443726  +0.93  -5.23c   +0.0000           8
iter: 145 15:51:24   -28.492418  -1.95  -5.66c   +0.0000           8
iter: 146 15:51:36   -28.492582  -2.75  -4.76c   +0.0000           5
iter: 147 15:51:48   -28.492630c -1.73  -4.53c   +0.0000           5
iter: 148 15:52:02   -28.490998c -0.43  -4.52c   +0.0000           6
iter: 149 15:52:14   -28.492702c -1.87  -4.68c   +0.0000           5
iter: 150 15:52:27   -28.492785c -2.54  -5.00c   +0.0000           5
iter: 151 15:52:39   -28.492692c -1.54  -4.62c   +0.0000           5
iter: 152 15:52:51   -28.492765c -1.74  -4.65c   +0.0000           5
iter: 153 15:53:03   -28.491696c -0.90  -4.61c   +0.0000           5
iter: 154 15:53:15   -28.492860c -3.54  -4.77c   +0.0000           5
iter: 155 15:53:18   -28.492862c -4.09  -5.12c   +0.0000           1
iter: 156 15:53:28   -28.492859c -3.23  -4.63c   +0.0000           4
iter: 157 15:53:38   -28.492838c -2.25  -4.82c   +0.0000           4
iter: 158 15:53:45   -28.492864c -3.42  -4.05c   +0.0000           3
iter: 159 15:53:53   -28.492866c -4.97  -4.24c   +0.0000           3
iter: 160 15:54:03   -28.492866c -3.95  -4.86c   +0.0000           4
iter: 161 15:54:10   -28.492866c -3.98  -4.55c   +0.0000           3
iter: 162 15:54:20   -28.492863c -3.53  -4.93c   +0.0000           4
iter: 163 15:54:23   -28.492867c -4.91  -4.97c   +0.0000           1
iter: 164 15:54:26   -28.492867c -5.42  -5.17c   +0.0000           1
iter: 165 15:54:36   -28.492867c -4.55  -5.53c   +0.0000           4
iter: 166 15:54:44   -28.492866c -4.03  -4.02c   +0.0000           3
iter: 167 15:54:47   -28.492867c -5.13  -5.27c   +0.0000           1
iter: 168 15:54:50   -28.492867c -6.14c -5.25c   +0.0000           1

Occupied states converged after 451 e/g evaluations
Unoccupied states are not converged.

Converged after 168 iterations.

Dipole moment: (0.000024, 0.000240, 0.000595) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.155100)
   1 C  ( 0.000000,  0.000000, -0.155081)
   2 H  ( 0.000000,  0.000000,  0.006908)
   3 H  ( 0.000000,  0.000000,  0.006908)
   4 H  ( 0.000000,  0.000000,  0.006908)
   5 H  ( 0.000000,  0.000000,  0.006908)

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

Kinetic:        +33.285434
Potential:      -34.289808
External:        +0.000000
XC:             -27.580900
Entropy (-ST):   +0.000000
Local:           +0.092408
SIC:             +0.000000
--------------------------
Free energy:    -28.492867
Extrapolated:   -28.492867

Spin contamination: 0.964744 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.10486    1.00000    -23.95398    1.00000
    1    -17.83721    1.00000    -18.15084    1.00000
    2    -15.12084    1.00000    -15.27336    1.00000
    3    -14.06312    1.00000    -14.17612    1.00000
    4    -11.93611    1.00000    -11.96011    1.00000
    5     -9.38740    0.00000    -11.68911    1.00000
    6     -2.89611    0.00000     -4.90464    0.00000
    7     -1.89437    1.00000      0.71056    0.00000
    8      1.23794    0.00000      1.07403    0.00000
    9      2.94633    0.00000      1.66271    0.00000
   10      6.64820    0.00000      4.08328    0.00000
   11      6.91458    0.00000      6.55242    0.00000
   12      7.06258    0.00000      6.60203    0.00000
   13      8.58292    0.00000      6.75813    0.00000
   14      8.60206    0.00000      7.25024    0.00000
   15     10.21792    0.00000      8.09467    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.044     0.044   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.088     0.002   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:                                0.254     0.254   0.0% |
 Hartree integrate/restrict:                 0.031     0.031   0.0% |
 Poisson:                                    0.233     0.008   0.0% |
  Communicate from 1D:                       0.060     0.060   0.0% |
  Communicate from 2D:                       0.069     0.069   0.0% |
  Communicate to 1D:                         0.031     0.031   0.0% |
  Communicate to 2D:                         0.033     0.033   0.0% |
  FFT 1D:                                    0.012     0.012   0.0% |
  FFT 2D:                                    0.020     0.020   0.0% |
 XC 3D grid:                                 1.560     1.560   0.1% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1914.826     1.111   0.1% |
 Apply hamiltonian:                          0.241     0.241   0.0% |
 Density:                                    0.045     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.038     0.038   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:                1910.890    21.552   1.1% |
  Get Search Direction:                     93.130    93.130   4.8% |-|
  Inner loop:                             1790.230    39.898   2.1% ||
   Energy and gradients:                   203.600     6.628   0.3% |
    Unitary gradients:                       8.626     8.626   0.4% |
    e/g grid calculations:                 188.346     6.471   0.3% |
     Apply hamiltonian:                    181.876   181.876   9.4% |---|
   Unitary matrix:                           0.502     0.502   0.0% |
   Update Kohn-Sham energy:               1546.231     0.037   0.0% |
    Density:                                34.285     0.021   0.0% |
     Atomic density matrices:                3.326     3.326   0.2% |
     Mix:                                   26.600    26.600   1.4% ||
     Multipole moments:                      0.121     0.121   0.0% |
     Pseudo density:                         4.217     4.198   0.2% |
      Symmetrize density:                    0.019     0.019   0.0% |
    Hamiltonian:                          1511.909     1.914   0.1% |
     Atomic:                                 0.219     0.216   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.292     0.292   0.0% |
     Communicate:                           97.152    97.152   5.0% |-|
     Hartree integrate/restrict:            27.952    27.952   1.5% ||
     New Kinetic Energy:                    13.661    13.661   0.7% |
     Poisson:                              160.417     4.816   0.3% |
      Communicate from 1D:                  36.585    36.585   1.9% ||
      Communicate from 2D:                  37.662    37.662   2.0% ||
      Communicate to 1D:                    24.323    24.323   1.3% ||
      Communicate to 2D:                    33.198    33.198   1.7% ||
      FFT 1D:                                9.534     9.534   0.5% |
      FFT 2D:                               14.299    14.299   0.7% |
     XC 3D grid:                          1207.245  1207.245  62.7% |------------------------|
     vbar:                                   3.058     3.058   0.2% |
  Orthonormalize:                            5.977     0.078   0.0% |
   calc_s_matrix:                            0.829     0.829   0.0% |
   inverse-cholesky:                         0.942     0.942   0.0% |
   projections:                              0.050     0.050   0.0% |
   rotate_psi_s:                             4.077     4.077   0.2% |
 Hamiltonian:                                1.960     0.002   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.118     0.118   0.0% |
  Hartree integrate/restrict:                0.033     0.033   0.0% |
  New Kinetic Energy:                        0.017     0.017   0.0% |
  Poisson:                                   0.216     0.005   0.0% |
   Communicate from 1D:                      0.059     0.059   0.0% |
   Communicate from 2D:                      0.033     0.033   0.0% |
   Communicate to 1D:                        0.030     0.030   0.0% |
   Communicate to 2D:                        0.059     0.059   0.0% |
   FFT 1D:                                   0.012     0.012   0.0% |
   FFT 2D:                                   0.018     0.018   0.0% |
  XC 3D grid:                                1.568     1.568   0.1% |
  vbar:                                      0.003     0.003   0.0% |
 Orthonormalize:                             0.036     0.000   0.0% |
  Orthonormalize:                            0.036     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.025     0.025   0.0% |
 Subspace diag:                              0.543     0.001   0.0% |
  calc_h_matrix:                             0.486     0.017   0.0% |
   Apply hamiltonian:                        0.469     0.469   0.0% |
  diagonalize:                               0.005     0.005   0.0% |
  rotate_psi:                                0.051     0.051   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.884     7.884   0.4% |
-------------------------------------------------------------------
Total:                                              1924.843 100.0%

Memory usage: 599.44 MiB
Date: Mon Oct  2 15:54:54 2023
