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

User:   aes38@compute-23
Date:   Mon Oct  2 15:23:40 2023
Arch:   x86_64
Pid:    1466090
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/fromg/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: 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: 191.06 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: 239.59 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 15:24:17   -20.817404  +0.62  -4.15c   -0.0000           6
iter:   2 15:24:31   -22.634968  +0.41  -5.05c   -0.0000           6
iter:   3 15:24:50   -23.722353  +1.12  -4.07c   -0.0000           8
iter:   4 15:25:11   -23.506451  +2.27  -4.85c   +0.0000           9
iter:   5 15:25:37   -24.633684  +1.08  -4.30c   +0.0000          11
iter:   6 15:26:04   -24.625113  +1.80  -4.13c   +0.0000          12
iter:   7 15:26:37   -24.932564  +1.62  -4.50c   +0.0000          14
iter:   8 15:27:00   -24.528761  +1.77  -2.49    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   9 15:27:33   -26.423737  +0.92  -4.15c   +0.0000           7
iter:  10 15:27:54   -26.675134  +2.08  -4.55c   -0.0000           9
iter:  11 15:28:20   -25.078730  +2.42  -5.16c   -0.0000          11
iter:  12 15:28:41   -26.456313  +1.72  -4.80c   +0.0000           9
iter:  13 15:29:07   -26.884076  +1.88  -5.60c   +0.0000          11
iter:  14 15:29:30   -27.150348  +1.99  -5.44c   +0.0000          10
iter:  15 15:29:51   -27.635385  +1.21  -5.68c   +0.0000           9
iter:  16 15:30:10   -27.764344  +1.33  -3.46    +0.0000           8
iter:  17 15:30:33   -27.849163  +1.34  -5.47c   +0.0000          10
iter:  18 15:30:52   -27.921058  +1.03  -2.70    +0.0000           8
iter:  19 15:31:15   -27.964592  +0.54  -4.23c   +0.0000          10
iter:  20 15:31:34   -27.895030  +1.35  -4.37c   +0.0000           8
iter:  21 15:31:53   -27.968819  +0.87  -3.42    +0.0000           8
iter:  22 15:32:10   -28.006794  -0.33  -4.66c   +0.0000           7
iter:  23 15:32:28   -28.010485  -1.02  -4.86c   +0.0000           8
iter:  24 15:32:47   -28.010318c -0.37  -4.09c   -0.0000           8
iter:  25 15:33:09   -27.993474  +0.63  -6.11c   -0.0000           9
iter:  26 15:33:27   -28.012624  -0.63  -4.85c   -0.0000           8
iter:  27 15:33:47   -28.014088  -1.29  -4.93c   -0.0000           8
iter:  28 15:34:06   -28.014000c -0.89  -5.14c   -0.0000           8
iter:  29 15:34:25   -28.010786c -0.11  -4.88c   -0.0000           8
iter:  30 15:34:34   -28.014474c -1.29  -4.86c   -0.0000           4
iter:  31 15:34:53   -28.014834c -1.75  -5.54c   -0.0000           8
iter:  32 15:35:12   -28.014966c -2.13  -5.03c   +0.0000           8
iter:  33 15:35:31   -28.014731c -1.25  -4.37c   +0.0000           8
iter:  34 15:35:50   -28.015029c -2.42  -5.65c   +0.0000           8
iter:  35 15:36:06   -28.015051c -2.61  -4.74c   +0.0000           7
iter:  36 15:36:25   -28.015059c -2.57  -4.97c   +0.0000           8
iter:  37 15:36:44   -28.015029c -2.06  -5.29c   +0.0000           8
iter:  38 15:36:52   -28.015077c -3.30  -3.05    +0.0000           3
iter:  39 15:37:00   -28.015080c -3.77  -3.49    +0.0000           3
iter:  40 15:37:16   -28.015078c -3.43  -5.16c   +0.0000           7
iter:  41 15:37:33   -28.015076c -3.15  -4.79c   +0.0000           7
iter:  42 15:37:49   -28.015078c -3.39  -4.91c   +0.0000           7
iter:  43 15:37:59   -28.015081c -4.02  -5.72c   +0.0000           4
iter:  44 15:38:16   -28.015081c -4.21  -5.65c   +0.0000           7
iter:  45 15:38:33   -28.015081c -4.13  -4.96c   +0.0000           7
iter:  46 15:38:41   -28.015081c -4.16  -3.80    +0.0000           3
iter:  47 15:38:44   -28.015081c -4.37  -5.31c   +0.0000           1
iter:  48 15:38:47   -28.015082c -4.46  -5.41c   +0.0000           1
iter:  49 15:38:50   -28.015082c -4.53  -5.57c   +0.0000           1
iter:  50 15:38:53   -28.015082c -4.55  -5.65c   +0.0000           1
iter:  51 15:38:56   -28.015082c -4.61  -5.74c   +0.0000           1
iter:  52 15:38:59   -28.015082c -4.59  -5.70c   +0.0000           1
iter:  53 15:39:02   -28.015082c -4.83  -5.92c   +0.0000           1
iter:  54 15:39:05   -28.015082c -4.89  -5.83c   +0.0000           1
iter:  55 15:39:08   -28.015082c -4.93  -6.06c   +0.0000           1
iter:  56 15:39:11   -28.015082c -4.56  -5.76c   +0.0000           1
iter:  57 15:39:14   -28.015082c -4.82  -6.13c   +0.0000           1
iter:  58 15:39:17   -28.015082c -4.82  -5.89c   +0.0000           1
iter:  59 15:39:21   -28.015082c -4.78  -5.89c   +0.0000           1
iter:  60 15:39:24   -28.015081c -4.25  -5.59c   +0.0000           1
iter:  61 15:39:27   -28.015082c -4.67  -6.25c   +0.0000           1
iter:  62 15:39:30   -28.015082c -4.52  -5.72c   +0.0000           1
iter:  63 15:39:33   -28.015082c -4.67  -5.97c   +0.0000           1
iter:  64 15:39:36   -28.015082c -4.64  -5.92c   +0.0000           1
iter:  65 15:39:39   -28.015082c -5.04  -6.39c   +0.0000           1
iter:  66 15:39:42   -28.015082c -5.25  -6.32c   +0.0000           1
iter:  67 15:39:45   -28.015082c -5.05  -6.08c   +0.0000           1
iter:  68 15:39:48   -28.015081c -4.56  -5.82c   +0.0000           1
iter:  69 15:39:51   -28.015081c -4.66  -6.00c   +0.0000           1
iter:  70 15:39:54   -28.015082c -4.84  -6.01c   +0.0000           1
iter:  71 15:39:57   -28.015082c -4.97  -5.93c   +0.0000           1
iter:  72 15:40:00   -28.015081c -4.19  -5.47c   +0.0000           1
iter:  73 15:40:03   -28.015082c -4.78  -6.01c   +0.0000           1
iter:  74 15:40:06   -28.015082c -4.88  -5.85c   +0.0000           1
iter:  75 15:40:10   -28.015082c -5.04  -6.00c   +0.0000           1
iter:  76 15:40:13   -28.015082c -4.68  -5.75c   +0.0000           1
iter:  77 15:40:16   -28.015082c -4.80  -5.91c   +0.0000           1
iter:  78 15:40:19   -28.015082c -4.69  -5.67c   +0.0000           1
iter:  79 15:40:22   -28.015082c -4.98  -6.20c   +0.0000           1
iter:  80 15:40:25   -28.015082c -5.06  -5.90c   +0.0000           1
iter:  81 15:40:28   -28.015082c -4.49  -5.50c   +0.0000           1
iter:  82 15:40:31   -28.015082c -4.84  -6.03c   +0.0000           1
iter:  83 15:40:34   -28.015082c -5.04  -5.90c   +0.0000           1
iter:  84 15:40:37   -28.015082c -4.49  -5.48c   +0.0000           1
iter:  85 15:40:40   -28.015082c -4.97  -6.15c   +0.0000           1
iter:  86 15:40:43   -28.015082c -4.69  -5.53c   +0.0000           1
iter:  87 15:40:46   -28.015082c -4.83  -5.77c   +0.0000           1
iter:  88 15:40:56   -28.015082c -4.45  -4.48c   +0.0000           4
iter:  89 15:40:59   -28.015082c -4.65  -5.77c   +0.0000           1
iter:  90 15:41:11   -28.015082c -4.40  -4.94c   +0.0000           5
iter:  91 15:41:14   -28.015082c -4.76  -5.58c   +0.0000           1
iter:  92 15:41:17   -28.015082c -4.66  -5.35c   +0.0000           1
iter:  93 15:41:29   -28.015082c -4.52  -3.74    +0.0000           5
iter:  94 15:41:46   -28.015080c -3.81  -6.00c   +0.0000           7
iter:  95 15:41:49   -28.015081c -4.29  -5.93c   +0.0000           1
iter:  96 15:42:01   -28.015082c -4.65  -3.88    +0.0000           5
iter:  97 15:42:18   -28.015081c -3.79  -5.19c   +0.0000           7
iter:  98 15:42:35   -28.015081c -3.77  -5.62c   +0.0000           7
iter:  99 15:42:58   -28.015075c -3.19  -5.21c   +0.0000          10
iter: 100 15:43:19   -28.015031c -2.35  -5.26c   +0.0000           9
iter: 101 15:43:45   -28.012397c -0.61  -4.74c   +0.0000          11
iter: 102 15:44:08   -28.014225c -1.11  -5.77c   +0.0000          10
iter: 103 15:44:30   -28.014793c -1.60  -5.04c   +0.0000           9
iter: 104 15:45:02   -28.011224c -0.48  -4.84c   +0.0000          14
iter: 105 15:45:32   -28.014937c -1.81  -5.33c   +0.0000          13
iter: 106 15:45:53   -28.013960c -0.84  -5.36c   +0.0000           9
iter: 107 15:46:17   -28.015073c -3.29  -5.29c   +0.0000          10
iter: 108 15:46:35   -28.015078c -4.04  -5.65c   +0.0000           8
iter: 109 15:46:59   -28.014577c -1.25  -5.64c   +0.0000          10
iter: 110 15:47:24   -28.015075c -3.09  -5.09c   +0.0000          11
iter: 111 15:47:43   -28.015080c -4.05  -5.68c   +0.0000           8
iter: 112 15:48:02   -28.015079c -3.70  -5.42c   +0.0000           8
iter: 113 15:48:25   -28.014341c -1.21  -5.20c   +0.0000          10
iter: 114 15:48:49   -28.013438c -0.85  -5.48c   +0.0000          10
iter: 115 15:49:08   -28.013781c -0.96  -5.44c   +0.0000           8
iter: 116 15:49:38   -28.012448c -0.58  -5.21c   +0.0000          13
iter: 117 15:50:18   -27.978908  +0.69  -5.35c   +0.0000          17
iter: 118 15:50:53   -27.815294  +1.46  -3.16    +0.0000          15
iter: 119 15:51:25   -27.573940  +1.78  -5.78c   +0.0000          14
iter: 120 15:51:57   -27.229696  +1.86  -5.53c   -0.0000          14
iter: 121 15:52:28   -26.682445  +2.08  -5.59c   +0.0000          13
iter: 122 15:52:58   -27.249019  +1.90  -5.60c   +0.0000          13
iter: 123 15:53:26   -27.653784  +1.56  -5.28c   +0.0000          12
iter: 124 15:53:56   -27.883815  +1.14  -5.60c   +0.0000          13
iter: 125 15:54:26   -27.952504  +0.99  -5.12c   -0.0000          13
iter: 126 15:55:01   -28.094983  +0.54  -5.44c   -0.0000          15
iter: 127 15:55:35   -28.167289  +0.49  -5.28c   -0.0000          15
iter: 128 15:55:58   -28.230272  +0.46  -3.59    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 129 15:56:40   -12.222764  +3.49  -3.76    +0.0000          12
iter: 130 15:57:04   -10.429291  +3.55  -5.31c   +0.0000          10
iter: 131 15:57:27   -25.447188  +0.94  -1.72    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 132 15:58:02   -32.812264  +0.55  -4.71c   -0.0000           7
iter: 133 15:58:21   -34.121504  +1.56  -4.92c   -0.0000           8
iter: 134 15:58:43   -30.643842  +3.03  -4.32c   -0.0000           9
iter: 135 15:59:03   -33.894936  +2.57  -5.18c   -0.0000           9
iter: 136 15:59:22   -35.441420  +1.38  -4.96c   -0.0000           8
iter: 137 15:59:36   -35.543967  +0.28  -5.01c   -0.0000           6
iter: 138 15:59:51   -35.550522  +0.53  -3.69    -0.0000           6
iter: 139 16:00:05   -35.559735  +0.11  -3.99    -0.0000           6
iter: 140 16:00:19   -35.566558  -0.49  -4.72c   -0.0000           6
iter: 141 16:00:29   -35.567909  -1.48  -4.77c   -0.0000           4
iter: 142 16:00:39   -35.568134c -2.30  -4.60c   -0.0000           4
iter: 143 16:00:46   -35.568141c -1.95  -5.19c   -0.0000           3
iter: 144 16:00:56   -35.568046c -1.45  -5.03c   -0.0000           4
iter: 145 16:01:05   -35.568193c -3.24  -5.39c   -0.0000           4
iter: 146 16:01:08   -35.568196c -4.71  -5.35c   -0.0000           1
iter: 147 16:01:14   -35.568196c -3.99  -5.30c   -0.0000           2
iter: 148 16:01:19   -35.568194c -3.27  -5.34c   -0.0000           2
iter: 149 16:01:24   -35.568197c -5.31  -5.28c   -0.0000           2
iter: 150 16:01:27   -35.568197c -6.14c -6.12c   -0.0000           1

Occupied states converged after 100 e/g evaluations
Unoccupied states are not converged.

Converged after 150 iterations.

Dipole moment: (-0.000005, 0.000001, 0.000019) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.000005)
   1 C  ( 0.000000,  0.000000,  0.000002)
   2 H  ( 0.000000,  0.000000,  0.000000)
   3 H  ( 0.000000,  0.000000, -0.000000)
   4 H  ( 0.000000,  0.000000, -0.000001)
   5 H  ( 0.000000,  0.000000, -0.000001)

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

Kinetic:        +31.961729
Potential:      -35.805579
External:        +0.000000
XC:             -31.817779
Entropy (-ST):   +0.000000
Local:           +0.093432
SIC:             +0.000000
--------------------------
Free energy:    -35.568197
Extrapolated:   -35.568197

Spin contamination: 0.000017 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -19.27650    1.00000    -19.27650    1.00000
    1    -14.63385    1.00000    -14.63385    1.00000
    2    -11.74652    1.00000    -11.74652    1.00000
    3    -10.32034    1.00000    -10.32034    1.00000
    4     -8.78867    1.00000     -8.78867    1.00000
    5     -6.75478    1.00000     -6.75478    1.00000
    6     -0.22168    0.00000     -0.22564    0.00000
    7      0.11567    0.00000      2.94140    0.00000
    8      3.29288    0.00000      3.57305    0.00000
    9      3.83084    0.00000      4.08422    0.00000
   10      4.63060    0.00000      6.46659    0.00000
   11      6.46946    0.00000      8.95906    0.00000
   12      8.96225    0.00000      9.37586    0.00000
   13      9.97874    0.00000     10.07806    0.00000
   14     10.16198    0.00000     10.46640    0.00000
   15     11.49314    0.00000     11.21331    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.048     0.048   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.994     0.003   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:                                0.250     0.250   0.0% |
 Hartree integrate/restrict:                 0.032     0.032   0.0% |
 Poisson:                                    0.201     0.008   0.0% |
  Communicate from 1D:                       0.032     0.032   0.0% |
  Communicate from 2D:                       0.065     0.065   0.0% |
  Communicate to 1D:                         0.031     0.031   0.0% |
  Communicate to 2D:                         0.032     0.032   0.0% |
  FFT 1D:                                    0.012     0.012   0.0% |
  FFT 2D:                                    0.021     0.021   0.0% |
 XC 3D grid:                                 1.501     1.501   0.1% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2260.757     1.084   0.0% |
 Apply hamiltonian:                          0.238     0.238   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:                            0.005     0.005   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                2256.647    19.423   0.9% |
  Get Search Direction:                     82.963    82.963   3.7% ||
  Inner loop:                             2148.950    44.615   2.0% ||
   Energy and gradients:                   245.955     7.993   0.4% |
    Unitary gradients:                      10.322    10.322   0.5% |
    e/g grid calculations:                 227.640     7.954   0.4% |
     Apply hamiltonian:                    219.687   219.687   9.7% |---|
   Unitary matrix:                           0.572     0.572   0.0% |
   Update Kohn-Sham energy:               1857.808     0.042   0.0% |
    Density:                                40.792     0.026   0.0% |
     Atomic density matrices:                3.847     3.847   0.2% |
     Mix:                                   31.924    31.924   1.4% ||
     Multipole moments:                      0.114     0.114   0.0% |
     Pseudo density:                         4.882     4.858   0.2% |
      Symmetrize density:                    0.024     0.024   0.0% |
    Hamiltonian:                          1816.974     2.338   0.1% |
     Atomic:                                 0.268     0.264   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.371     0.371   0.0% |
     Communicate:                          114.471   114.471   5.0% |-|
     Hartree integrate/restrict:            36.125    36.125   1.6% ||
     New Kinetic Energy:                    16.664    16.664   0.7% |
     Poisson:                              195.128     5.796   0.3% |
      Communicate from 1D:                  44.325    44.325   2.0% ||
      Communicate from 2D:                  45.448    45.448   2.0% ||
      Communicate to 1D:                    29.566    29.566   1.3% ||
      Communicate to 2D:                    41.191    41.191   1.8% ||
      FFT 1D:                               11.557    11.557   0.5% |
      FFT 2D:                               17.246    17.246   0.8% |
     XC 3D grid:                          1447.938  1447.938  63.8% |-------------------------|
     vbar:                                   3.671     3.671   0.2% |
  Orthonormalize:                            5.312     0.068   0.0% |
   calc_s_matrix:                            0.713     0.713   0.0% |
   inverse-cholesky:                         0.808     0.808   0.0% |
   projections:                              0.043     0.043   0.0% |
   rotate_psi_s:                             3.679     3.679   0.2% |
 Hamiltonian:                                1.900     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:                               0.117     0.117   0.0% |
  Hartree integrate/restrict:                0.051     0.051   0.0% |
  New Kinetic Energy:                        0.017     0.017   0.0% |
  Poisson:                                   0.200     0.006   0.0% |
   Communicate from 1D:                      0.034     0.034   0.0% |
   Communicate from 2D:                      0.066     0.066   0.0% |
   Communicate to 1D:                        0.030     0.030   0.0% |
   Communicate to 2D:                        0.034     0.034   0.0% |
   FFT 1D:                                   0.012     0.012   0.0% |
   FFT 2D:                                   0.018     0.018   0.0% |
  XC 3D grid:                                1.508     1.508   0.1% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.038     0.000   0.0% |
  Orthonormalize:                            0.038     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.026     0.026   0.0% |
 Subspace diag:                              0.805     0.001   0.0% |
  calc_h_matrix:                             0.721     0.026   0.0% |
   Apply hamiltonian:                        0.695     0.695   0.0% |
  diagonalize:                               0.007     0.007   0.0% |
  rotate_psi:                                0.076     0.076   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.433     8.433   0.4% |
-------------------------------------------------------------------
Total:                                              2271.233 100.0%

Memory usage: 614.57 MiB
Date: Mon Oct  2 16:01:31 2023
