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

User:   aes38@compute-53
Date:   Sun Oct 22 12:47:57 2023
Arch:   x86_64
Pid:    2104227
CWD:    /users/home/aes38/Rydberg/new/ethylene/SCAN/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/pw/fifthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: {ecut: 600.0,
         name: pw}
  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: 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.)

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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 327317 (reduced to 163659)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 135*147*150 grid
  Fine grid: 270*294*300 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 270*294*300 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1213.15 MiB
  Calculator: 93.07 MiB
    Density: 23.77 MiB
      Arrays: 12.61 MiB
      Localized functions: 11.16 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.64 MiB
      Arrays: 9.37 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.27 MiB
    Wavefunctions: 59.66 MiB
      Arrays psit_nG: 1.25 MiB
      Eigensolver: 0.20 MiB
      Projections: 0.00 MiB
      Projectors: 0.33 MiB
      PW-descriptor: 57.88 MiB

Total number of cores used: 64
Domain decomposition: 4 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}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

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.)

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 270*294*300 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1213.15 MiB
  Calculator: 94.17 MiB
    Density: 23.77 MiB
      Arrays: 12.61 MiB
      Localized functions: 11.16 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.73 MiB
      Arrays: 9.37 MiB
      XC: 1.09 MiB
      Poisson: 0.00 MiB
      vbar: 0.27 MiB
    Wavefunctions: 59.66 MiB
      Arrays psit_nG: 1.25 MiB
      Eigensolver: 0.20 MiB
      Projections: 0.00 MiB
      Projectors: 0.33 MiB
      PW-descriptor: 57.88 MiB

Total number of cores used: 64
Domain decomposition: 4 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   135     0.1481
  2. axis:    no     0.000000   21.847084    0.000000   147     0.1486
  3. axis:    no     0.000000    0.000000   22.456465   150     0.1497

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1488

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 12:49:52   -25.981991  -1.10  -3.30    +0.0000           4
iter:   2 12:50:40   -25.988910  -2.00  -2.23    +0.0000           4
iter:   3 12:51:28   -25.989718  -2.50  -4.51c   +0.0000           4
iter:   4 12:52:04   -25.989907c -3.13  -3.43    +0.0000           3
iter:   5 12:52:41   -25.989965c -3.44  -3.22    +0.0000           3
iter:   6 12:53:17   -25.989992c -3.39  -2.85    +0.0000           3
iter:   7 12:53:53   -25.990012c -3.15  -2.39    +0.0000           3
iter:   8 12:54:41   -25.989980c -2.42  -3.76    +0.0000           4
iter:   9 12:55:42   -25.987762c -1.50  -3.55    +0.0000           5
iter:  10 13:15:54   -25.987994c -0.24  -1.81    +0.0000         101
iter:  11 13:36:12   -25.983125c -0.49  -1.74    +0.0000         101
iter:  12 14:16:48   -26.000047  -1.29  -1.74    +0.0000         101
iter:  13 14:37:09   -25.972743  -0.62  -2.91    +0.0000         101
iter:  14 14:39:47   -25.971571  -1.13  -3.31    +0.0000           5
iter:  15 15:00:09   -25.967771c -1.01  -1.70    +0.0000         101
iter:  16 15:21:17   -25.988266  -1.42  -1.70    -0.0000         101
iter:  17 15:41:40   -25.984926  -1.64  -1.71    -0.0000         101
iter:  18 16:03:03   -25.985592c -1.55  -1.70    -0.0000         101
iter:  19 16:23:25   -25.976244  -1.76  -1.97    -0.0000         101
iter:  20 17:04:09   -25.901120  -0.44  -1.87    -0.0000         101
iter:  21 17:07:59   -25.962530  -0.88  -3.88    -0.0000          19
iter:  22 17:28:22   -25.982149  -1.27  -1.71    -0.0000         101
iter:  23 17:48:41   -25.985288  -1.74  -1.73    -0.0000         101
iter:  24 17:52:06   -25.984812c -1.31  -5.02c   -0.0000          17
iter:  25 17:55:08   -25.989231c -2.48  -5.19c   -0.0000          15
iter:  26 17:58:21   -25.990435c -2.27  -4.91c   -0.0000          16
iter:  27 18:18:35   -25.988513c -1.88  -1.73    -0.0000         101
iter:  28 18:40:22   -25.990530c -2.04  -4.25c   +0.0000           7
iter:  29 19:00:42   -25.992273c -1.61  -1.76    -0.0000         101
iter:  30 19:22:04   -25.990611c -2.34  -3.83    -0.0000           5
iter:  31 19:22:53   -25.991153c -2.16  -3.14    +0.0000           4
iter:  32 19:24:05   -25.972355  -0.80  -3.62    +0.0000           6
iter:  33 19:44:27   -25.992946  -1.52  -1.77    +0.0000         101
iter:  34 20:04:49   -25.968550  -1.72  -3.27    +0.0000         101
iter:  35 20:45:31   -26.012899  -1.93  -1.76    +0.0000         101
iter:  36 21:01:37   -26.320061  -0.48  -1.81    +0.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  37 21:04:15   -25.967647  -1.05  -3.02    -0.0000           6
iter:  38 21:24:37   -25.975429  -1.24  -1.70    -0.0000         101
iter:  39 21:46:11   -26.002949  -1.58  -1.74    +0.0000         101
iter:  40 22:06:32   -26.022554  -1.96  -1.88    +0.0000         101
iter:  41 22:28:27   -25.984504  -1.41  -1.71    +0.0000         101
iter:  42 22:48:47   -25.991381  -2.11  -1.76    +0.0000         101
iter:  43 23:27:55   -25.986990  -1.91  -1.73    -0.0000         101
iter:  44 23:47:19   -25.977907  -1.30  -1.70    -0.0000         101
iter:  45 00:07:48   -25.944698  -0.67  -1.80    +0.0000         101
iter:  46 00:09:08   -25.982838  -1.21  -4.48c   +0.0000           7
iter:  47 00:28:33   -26.019153  -1.26  -1.94    +0.0000         101
iter:  48 00:47:58   -25.803212  -0.08  -1.74    +0.0000         101
iter:  49 01:07:24   -25.982557  -1.40  -1.74    +0.0000         101
iter:  50 01:26:17   -25.969570  -0.90  -2.15    -0.0000          91
iter:  51 01:43:35   -26.292658  -0.25  -1.99    -0.0000          90
MOM has detected variational collapse, occupied orbitals have changed
iter:  52 02:04:21   -25.963887  -0.62  -1.85    +0.0000         101
iter:  53 02:09:20   -25.982755  -1.18  -4.91c   +0.0000          26
iter:  54 02:28:45   -25.992642  -1.90  -1.75    +0.0000         101
iter:  55 02:48:08   -25.973451  -1.06  -1.71    +0.0000         101
iter:  56 02:52:44   -25.957078  -0.72  -4.44c   +0.0000          24
iter:  57 02:57:10   -25.814006  -0.08  -4.35c   +0.0000          23
iter:  58 03:16:35   -25.957087  -1.26  -2.14    +0.0000         101
iter:  59 03:36:01   -26.476020  +0.05  -2.15    +0.0000         101
iter:  60 03:57:15   -25.977773  -1.20  -1.72    -0.0000         101
iter:  61 03:58:47   -25.989048  -1.75  -2.87    +0.0000           8
iter:  62 04:18:12   -25.998234  -1.86  -1.73    +0.0000         101
iter:  63 04:37:35   -25.995824  -1.57  -1.78    +0.0000         101
iter:  64 04:56:59   -25.989501  -1.83  -1.92    +0.0000         101
iter:  65 05:17:37   -25.986460  -1.42  -1.71    -0.0000         101
iter:  66 05:37:00   -25.984124c -1.54  -1.76    -0.0000         101
iter:  67 05:57:24   -26.002181  -1.71  -1.74    -0.0000         101
iter:  68 06:16:47   -26.152074  -1.06  -2.70    -0.0000         101
iter:  69 06:37:05   -25.986771  -1.39  -1.71    -0.0000         101
iter:  70 06:56:28   -25.981611  -1.34  -1.71    +0.0000         101
iter:  71 07:17:03   -25.995150  -1.74  -1.72    +0.0000         101
iter:  72 07:32:24   -26.019721  +0.40  -1.96    +0.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter:  73 07:53:03   -25.981645  -1.35  -3.34    +0.0000         101
iter:  74 08:12:29   -25.947889  -0.83  -1.81    +0.0000         101
iter:  75 08:33:03   -26.002052  -1.69  -1.75    -0.0000         101
iter:  76 08:52:56   -26.007525  -2.24  -1.75    -0.0000         101
iter:  77 09:13:26   -25.984676  -1.36  -2.03    +0.0000         101
iter:  78 09:32:51   -25.988972  -1.92  -1.73    +0.0000         101
iter:  79 09:53:43   -25.986738c -1.53  -2.28    +0.0000         101
iter:  80 10:13:07   -25.991119c -2.12  -1.71    +0.0000         101
iter:  81 10:33:48   -25.997584  -1.71  -3.44    -0.0000         101
iter:  82 10:53:12   -25.985226  -0.95  -1.88    +0.0000         101
iter:  83 11:13:53   -26.071780  -0.95  -2.07    +0.0000         101
iter:  84 11:33:17   -25.916746  -0.26  -1.81    +0.0000         101
iter:  85 11:35:48   -25.970132  -1.00  -3.37    -0.0000           7
iter:  86 11:55:08   -25.932804  -1.35  -1.74    -0.0000         101
iter:  87 12:16:17   -25.999016  -1.81  -3.14    -0.0000         101
iter:  88 12:28:08   -26.527361  +0.76  -1.79    -0.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter:  89 12:49:57   -25.986727  -1.39  -1.72    +0.0000         101
iter:  90 13:10:22   -26.003869  -1.24  -1.81    -0.0000         101
iter:  91 13:31:14   -26.002637  -1.67  -1.75    +0.0000         101
iter:  92 13:42:45   -26.284330  +0.51  -2.09    +0.0000          60
MOM has detected variational collapse, occupied orbitals have changed
iter:  93 13:45:28   -25.972071  -0.94  -2.96    +0.0000           8
iter:  94 14:04:40   -26.174761  -0.20  -2.15    +0.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter:  95 14:25:22   -25.903872  -1.37  -2.16    +0.0000         101
iter:  96 14:44:47   -25.967369  -0.49  -2.02    +0.0000         101
iter:  97 15:01:04   -25.970196  -0.91  -2.61    -0.0000          74
iter:  98 15:21:26   -25.981473  -1.08  -4.14c   +0.0000         100
iter:  99 15:22:52   -25.987186  -1.41  -4.01c   +0.0000           7
iter: 100 15:43:25   -25.985294c -1.54  -1.72    +0.0000         101
iter: 101 16:02:34   -25.980674  -1.04  -2.09    +0.0000          94
iter: 102 16:23:07   -25.284398  +0.74  -3.07    +0.0000         101
iter: 103 16:43:42   -25.980267  -1.05  -1.76    +0.0000         101
iter: 104 17:04:18   -25.914526  -0.73  -1.86    +0.0000         101
iter: 105 17:26:36   -25.982827  -1.58  -2.51    +0.0000         101
iter: 106 17:47:10   -26.059004  -0.92  -2.08    +0.0000         101
iter: 107 17:54:42   -25.972160  -0.95  -4.70c   -0.0000          31
iter: 108 18:11:02   -25.853210  +0.04  -1.99    +0.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter: 109 18:32:53   -25.989208  -1.70  -1.74    -0.0000         101
iter: 110 18:53:28   -25.999711  -1.51  -1.76    -0.0000         101
iter: 111 19:15:38   -26.001491  -1.64  -1.76    -0.0000         101
iter: 112 19:36:15   -26.000430c -1.83  -2.58    -0.0000         101
iter: 113 19:58:02   -26.022634  -1.12  -2.07    +0.0000         101
iter: 114 20:18:40   -25.757689  -0.17  -2.25    +0.0000         101
iter: 115 20:22:09   -25.974653  -1.10  -2.76    -0.0000          10
iter: 116 20:42:45   -25.983698  -1.42  -1.72    -0.0000         101
iter: 117 21:04:04   -25.990323  -1.66  -1.82    +0.0000         101
iter: 118 21:24:38   -25.970108  -0.90  -1.76    -0.0000         101
iter: 119 21:46:36   -25.944256  -1.12  -2.72    -0.0000         101
iter: 120 21:49:52   -25.965369  -0.81  -4.04c   -0.0000          16
iter: 121 22:10:31   -25.993088  -1.68  -1.74    -0.0000         101
iter: 122 22:31:05   -25.997456  -1.51  -1.84    -0.0000         101
iter: 123 22:37:00   -25.946075  -0.60  -3.84    -0.0000          29
iter: 124 22:42:29   -25.792451  -0.07  -4.28c   -0.0000          27
iter: 125 22:48:11   -25.983861  -1.29  -4.06c   -0.0000          28
iter: 126 22:52:28   -25.969885  -0.84  -4.46c   -0.0000          21
iter: 127 22:56:08   -25.983517  -1.18  -4.82c   -0.0000          18
iter: 128 23:16:48   -25.991736  -0.69  -1.84    -0.0000         101
iter: 129 23:21:34   -25.984596  -1.23  -4.22c   +0.0000          23
iter: 130 23:42:34   -25.995657  -2.23  -1.73    +0.0000         101
iter: 131 00:03:35   -25.988046  -1.94  -1.75    +0.0000         101
iter: 132 00:20:12   -26.266087  +0.30  -1.77    -0.0000          80
MOM has detected variational collapse, occupied orbitals have changed
iter: 133 00:42:22   -25.987487  -1.50  -1.72    -0.0000         101
iter: 134 01:03:23   -25.982572  -1.39  -1.72    -0.0000         101
iter: 135 01:25:12   -26.011481  -0.38  -1.95    -0.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter: 136 01:47:54   -25.992570  -1.26  -2.26    +0.0000         101
iter: 137 01:54:08   -26.167767  +0.07  -2.00    +0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter: 138 01:57:29   -25.970911  -0.99  -3.42    -0.0000          10
iter: 139 02:18:29   -25.961652  -1.17  -1.86    -0.0000         101
iter: 140 02:40:47   -25.998187  -1.66  -1.75    +0.0000         101
iter: 141 03:01:27   -26.045984  -0.20  -2.64    +0.0000         100
MOM has detected variational collapse, occupied orbitals have changed
iter: 142 03:04:32   -25.973379  -0.95  -3.21    +0.0000          10
iter: 143 03:25:12   -25.986381  -1.55  -2.44    -0.0000         101
iter: 144 03:40:31   -26.001495  +0.25  -1.91    +0.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 145 04:02:28   -26.001973  -0.94  -2.00    -0.0000         101
iter: 146 04:10:30   -26.169614  -0.03  -4.27c   -0.0000          40
iter: 147 04:15:06   -26.362526  -0.88  -4.02c   -0.0000          23
iter: 148 04:19:30   -26.445513  -1.60  -4.01c   -0.0000          22
iter: 149 04:23:53   -26.471447  -1.25  -3.82    -0.0000          22
iter: 150 04:28:17   -26.456831  -0.75  -4.73c   -0.0000          22
iter: 151 04:32:29   -26.493159  -2.09  -4.47c   -0.0000          21
iter: 152 04:35:54   -26.494913  -2.72  -4.76c   -0.0000          17
iter: 153 04:39:53   -26.496680c -2.87  -4.73c   -0.0000          20
iter: 154 04:43:53   -26.497273c -2.71  -3.95    -0.0000          20
iter: 155 04:47:04   -26.497778c -3.22  -4.40c   -0.0000          16
iter: 156 04:50:15   -26.497884c -3.79  -4.73c   -0.0000          16
iter: 157 04:53:38   -26.497923c -4.36  -4.21c   -0.0000          17
iter: 158 04:56:36   -26.497931c -4.01  -4.20c   -0.0000          15
iter: 159 04:57:36   -26.497952c -4.67  -4.88c   -0.0000           5
iter: 160 04:57:48   -26.497956c -5.21  -4.22c   -0.0000           1
iter: 161 04:58:48   -26.497957c -5.79  -4.69c   -0.0000           5
iter: 162 04:59:00   -26.497957c -5.59  -4.48c   -0.0000           1
iter: 163 04:59:12   -26.497957c -6.11c -4.70c   -0.0000           1

Occupied states converged after 393 e/g evaluations
Unoccupied states are not converged.

Converged after 163 iterations.

Dipole moment: (0.000003, 0.000343, -0.000035) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.147305)
   1 C  ( 0.000000,  0.000000, -0.147306)
   2 H  ( 0.000000,  0.000000,  0.006443)
   3 H  ( 0.000000,  0.000000,  0.006443)
   4 H  ( 0.000000,  0.000000,  0.006443)
   5 H  ( 0.000000,  0.000000,  0.006443)

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

Kinetic:        +31.142415
Potential:      -32.270299
External:        +0.000000
XC:             -25.393093
Entropy (-ST):   +0.000000
Local:           +0.023020
SIC:             +0.000000
--------------------------
Free energy:    -26.497957
Extrapolated:   -26.497957

Spin contamination: 0.965002 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.34114    1.00000    -24.56480    1.00000
    1    -17.97407    1.00000    -18.44102    1.00000
    2    -15.30043    1.00000    -15.40527    1.00000
    3    -14.20838    1.00000    -14.30695    1.00000
    4    -11.91446    1.00000    -12.01162    1.00000
    5     -9.09494    0.00000    -11.93814    1.00000
    6     -2.88785    0.00000     -4.63307    0.00000
    7     -1.95194    1.00000     -0.88852    0.00000
    8     -1.29031    0.00000     -0.35296    0.00000
    9     -0.75286    0.00000     -0.28778    0.00000
   10     -0.05095    0.00000      0.03199    0.00000
   11      0.03288    0.00000      0.06529    0.00000
   12      0.25879    0.00000      0.28810    0.00000
   13      0.36894    0.00000      0.40558    0.00000
   14      0.37262    0.00000      0.40806    0.00000
   15      0.42632    0.00000      0.48504    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.132     2.132   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.756     0.119   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.066     0.066   0.0% |
 Communicate:                                0.173     0.173   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.003     0.003   0.0% |
 XC 3D grid:                                 7.394     7.394   0.0% |
PWDescriptor:                                0.467     0.467   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               144667.480     0.827   0.0% |
 Apply H:                                    1.620     1.620   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.534     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.200     2.200   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.332     0.332   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               144572.649     2.280   0.0% |
  Get Search Direction:                      3.983     3.983   0.0% |
  Inner loop:                            144565.336   106.089   0.1% |
   Energy and gradients:                 20309.433     5.222   0.0% |
    Unitary gradients:                      22.177    22.177   0.0% |
    e/g grid calculations:               20282.034    80.212   0.1% |
     Apply H:                            20201.822 20194.578  14.0% |-----|
      HMM T:                                 7.244     7.244   0.0% |
   Unitary matrix:                           3.629     3.629   0.0% |
   Update Kohn-Sham energy:              124146.184    31.039   0.0% |
    Density:                             31384.170     0.261   0.0% |
     Atomic density matrices:              111.900   111.900   0.1% |
     Mix:                                27224.275 27224.275  18.8% |-------|
     Multipole moments:                      3.917     3.917   0.0% |
     Pseudo density:                      4043.818  4043.614   2.8% ||
      Symmetrize density:                    0.204     0.204   0.0% |
    Hamiltonian:                         92730.975  1472.582   1.0% |
     Atomic:                                 2.342     2.301   0.0% |
      XC Correction:                         0.040     0.040   0.0% |
     Calculate atomic Hamiltonians:        819.709   819.709   0.6% |
     Communicate:                          734.203   734.203   0.5% |
     New Kinetic Energy:                     7.850     7.850   0.0% |
     Poisson:                               40.756    40.756   0.0% |
     XC 3D grid:                         89653.533 89653.533  62.0% |------------------------|
  Orthonormalize:                            1.050     0.035   0.0% |
   calc_s_matrix:                            0.129     0.129   0.0% |
   inverse-cholesky:                         0.083     0.083   0.0% |
   projections:                              0.693     0.693   0.0% |
   rotate_psi_s:                             0.111     0.111   0.0% |
 Hamiltonian:                                7.747     0.123   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.066     0.066   0.0% |
  Communicate:                               0.060     0.060   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                7.494     7.494   0.0% |
 Orthonormalize:                             0.008     0.000   0.0% |
  Orthonormalize:                            0.008     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.004     0.004   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                             82.091     0.011   0.0% |
  calc_h_matrix:                            81.943     0.054   0.0% |
   Apply H:                                 81.889    81.863   0.1% |
    HMM T:                                   0.026     0.026   0.0% |
  diagonalize:                               0.105     0.105   0.0% |
  rotate_psi:                                0.032     0.032   0.0% |
 projections:                                0.004     0.004   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.873     9.873   0.0% |
-------------------------------------------------------------------
Total:                                             144687.708 100.0%

Memory usage: 2.38 GiB
Date: Tue Oct 24 04:59:25 2023
