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

User:   aes38@compute-31
Date:   Sun Oct 22 12:47:59 2023
Arch:   x86_64
Pid:    477506
CWD:    /users/home/aes38/Rydberg/new/ethylene/SCAN/sixthext
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/sixthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: 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: 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: 1214.07 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: 1214.07 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 12:50:17   -25.124841  -1.09  -3.98    +0.0000           4
iter:   2 12:51:42   -25.132670  -1.82  -4.53c   +0.0000           7
iter:   3 12:52:42   -25.132983  -1.87  -2.99    +0.0000           5
iter:   4 12:53:43   -25.133713c -2.21  -3.31    +0.0000           5
iter:   5 12:54:44   -25.134192c -2.46  -3.70    +0.0000           5
iter:   6 12:55:45   -25.134356c -3.04  -2.51    +0.0000           5
iter:   7 12:55:57   -25.134428c -3.49  -3.69    +0.0000           1
iter:   8 12:56:34   -25.134440c -3.49  -3.49    -0.0000           3
iter:   9 12:57:10   -25.134451c -3.59  -3.45    +0.0000           3
iter:  10 12:57:47   -25.134452c -3.58  -3.58    +0.0000           3
iter:  11 12:57:59   -25.134467c -3.65  -3.71    +0.0000           1
iter:  12 12:58:48   -25.134478c -3.94  -3.70    +0.0000           4
iter:  13 12:59:37   -25.134480c -3.87  -3.18    +0.0000           4
iter:  14 13:00:01   -25.134488c -4.39  -4.29c   +0.0000           2
iter:  15 13:00:13   -25.134491c -4.57  -4.23c   +0.0000           1
iter:  16 13:00:25   -25.134492c -4.85  -4.52c   +0.0000           1
iter:  17 13:01:02   -25.134493c -5.10  -3.52    +0.0000           3
iter:  18 13:01:51   -25.134493c -5.25  -3.00    +0.0000           4
iter:  19 13:02:03   -25.134493c -5.66  -4.90c   +0.0000           1
iter:  20 13:02:52   -25.134493c -4.80  -3.74    +0.0000           4
iter:  21 13:03:04   -25.134493c -5.67  -4.57c   +0.0000           1
iter:  22 13:03:53   -25.134491c -4.61  -3.48    -0.0000           4
iter:  23 13:04:41   -25.134493c -5.82  -3.41    -0.0000           4
iter:  24 13:04:54   -25.134493c -5.81  -4.81c   -0.0000           1
iter:  25 13:05:31   -25.134493c -5.15  -3.35    -0.0000           3
iter:  26 13:06:19   -25.134493c -5.84  -3.73    +0.0000           4
iter:  27 13:06:31   -25.134493c -5.79  -4.61c   +0.0000           1
iter:  28 13:07:20   -25.134492c -4.97  -3.39    -0.0000           4
iter:  29 13:08:09   -25.134493c -5.83  -3.57    -0.0000           4
iter:  30 13:08:21   -25.134493c -5.68  -4.70c   +0.0000           1
iter:  31 13:08:57   -25.134489c -4.48  -2.91    +0.0000           3
iter:  32 13:09:58   -25.134493c -5.78  -3.85    +0.0000           5
iter:  33 13:10:10   -25.134493c -5.65  -4.72c   +0.0000           1
iter:  34 13:11:23   -25.134490c -4.51  -3.95    +0.0000           6
iter:  35 13:12:00   -25.134493c -5.73  -3.09    +0.0000           3
iter:  36 13:12:12   -25.134493c -5.61  -4.66c   +0.0000           1
iter:  37 13:13:13   -25.134490c -4.48  -4.27c   -0.0000           5
iter:  38 13:14:26   -25.134493c -5.55  -3.82    -0.0000           6
iter:  39 13:15:02   -25.134494c -5.56  -3.78    -0.0000           3
iter:  40 13:16:15   -25.134492c -4.76  -4.44c   +0.0000           6
iter:  41 13:17:28   -25.134493c -5.69  -4.72c   -0.0000           6
iter:  42 13:17:40   -25.134493c -5.60  -4.67c   -0.0000           1
iter:  43 13:18:53   -25.134490c -4.38  -3.81    +0.0000           6
iter:  44 13:20:07   -25.134493c -5.61  -4.07c   +0.0000           6
iter:  45 13:20:19   -25.134493c -5.65  -4.69c   +0.0000           1
iter:  46 13:21:32   -25.134489c -4.18  -5.02c   -0.0000           6
iter:  47 13:22:32   -25.134493c -5.49  -4.61c   -0.0000           5
iter:  48 13:22:45   -25.134493c -5.65  -4.71c   -0.0000           1
iter:  49 13:23:57   -25.134467c -3.34  -4.12c   -0.0000           6
iter:  50 13:24:58   -25.134493c -5.28  -4.00c   -0.0000           5
iter:  51 13:25:47   -25.134493c -5.37  -4.63c   -0.0000           4
iter:  52 13:26:36   -25.134493c -4.94  -3.35    -0.0000           4
iter:  53 13:26:48   -25.134493c -5.51  -4.53c   -0.0000           1
iter:  54 13:28:13   -25.134404c -2.89  -4.50c   -0.0000           7
iter:  55 13:29:39   -25.134493c -5.37  -3.99    -0.0000           7
iter:  56 13:29:51   -25.134493c -5.56  -4.64c   -0.0000           1
iter:  57 13:30:52   -25.134487c -3.93  -4.19c   -0.0000           5
iter:  58 13:31:41   -25.134493c -5.25  -3.37    -0.0000           4
iter:  59 13:31:54   -25.134493c -5.49  -4.56c   -0.0000           1
iter:  60 13:33:07   -25.134471c -3.40  -3.77    -0.0000           6
iter:  61 13:34:20   -25.134493c -5.14  -3.77    -0.0000           6
iter:  62 13:34:32   -25.134494c -5.50  -4.52c   -0.0000           1
iter:  63 13:35:52   -25.134339c -2.52  -2.45    -0.0000           7
iter:  64 13:37:10   -25.134493c -5.02  -4.13c   +0.0000           7
iter:  65 13:37:21   -25.134493c -5.43  -4.51c   -0.0000           1
iter:  66 13:38:28   -25.134431c -2.88  -3.71    -0.0000           6
iter:  67 13:39:46   -25.134493c -4.88  -3.00    -0.0000           7
iter:  68 13:39:58   -25.134493c -5.28  -4.49c   -0.0000           1
iter:  69 13:40:54   -25.134470c -3.25  -3.89    -0.0000           5
iter:  70 13:41:49   -25.134493c -4.82  -4.14c   -0.0000           5
iter:  71 13:42:23   -25.134493c -5.15  -3.78    -0.0000           3
iter:  72 13:43:30   -25.134487c -3.82  -4.34c   -0.0000           6
iter:  73 13:44:37   -25.134493c -4.90  -4.27c   -0.0000           6
iter:  74 13:44:48   -25.134493c -5.23  -4.51c   -0.0000           1
iter:  75 13:46:07   -25.134461c -3.11  -4.31c   -0.0000           7
iter:  76 13:47:14   -25.134493c -4.88  -3.99    -0.0000           6
iter:  77 13:47:25   -25.134493c -5.27  -4.48c   -0.0000           1
iter:  78 13:48:32   -25.134474c -3.35  -3.87    -0.0000           6
iter:  79 13:49:38   -25.134493c -4.81  -3.92    -0.0000           6
iter:  80 13:50:12   -25.134494c -5.19  -3.82    -0.0000           3
iter:  81 13:51:30   -25.133251c -1.49  -2.42    -0.0000           7
iter:  82 13:52:48   -25.134492c -4.44  -3.77    -0.0000           7
iter:  83 13:53:33   -25.134493c -5.24  -3.89    -0.0000           4
iter:  84 13:53:44   -25.134493c -5.63  -4.97c   -0.0000           1
iter:  85 13:53:55   -25.134493c -5.95  -5.72c   -0.0000           1
iter:  86 13:54:06   -25.134493c -6.17c -5.42c   -0.0000           1

Occupied states converged after 333 e/g evaluations
Unoccupied states are not converged.

Converged after 86 iterations.

Dipole moment: (0.000196, -0.000037, 0.001199) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.167193)
   1 C  ( 0.000000,  0.000000, -0.167184)
   2 H  ( 0.000000,  0.000000,  0.008406)
   3 H  ( 0.000000,  0.000000,  0.008406)
   4 H  ( 0.000000,  0.000000,  0.008405)
   5 H  ( 0.000000,  0.000000,  0.008405)

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

Kinetic:        +29.610229
Potential:      -30.093479
External:        +0.000000
XC:             -24.675289
Entropy (-ST):   +0.000000
Local:           +0.024046
SIC:             +0.000000
--------------------------
Free energy:    -25.134493
Extrapolated:   -25.134493

Spin contamination: 1.024299 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.42302    1.00000    -25.65486    1.00000
    1    -18.98302    1.00000    -19.55320    1.00000
    2    -16.39102    1.00000    -16.49386    1.00000
    3    -15.20584    1.00000    -15.39005    1.00000
    4    -12.96660    1.00000    -13.11894    1.00000
    5    -10.03811    0.00000    -13.00544    1.00000
    6     -3.81436    0.00000     -5.61799    0.00000
    7     -1.60100    0.00000     -1.23263    0.00000
    8     -1.19381    0.00000     -0.80810    0.00000
    9     -0.97263    1.00000     -0.49975    0.00000
   10     -0.83716    0.00000     -0.15013    0.00000
   11     -0.58902    0.00000     -0.02573    0.00000
   12      0.10224    0.00000      0.15174    0.00000
   13      0.25736    0.00000      0.32305    0.00000
   14      0.25991    0.00000      0.32516    0.00000
   15      0.26944    0.00000      0.33992    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.993     1.993   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 6.774     0.112   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.068     0.068   0.0% |
 Communicate:                                0.189     0.189   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.007     0.007   0.0% |
 XC 3D grid:                                 6.398     6.398   0.2% |
PWDescriptor:                                0.451     0.451   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3960.083     0.110   0.0% |
 Apply H:                                    1.690     1.690   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.415     0.000   0.0% |
  Atomic density matrices:                   0.010     0.010   0.0% |
  Mix:                                       2.073     2.073   0.1% |
  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:                3948.567     1.062   0.0% |
  Get Search Direction:                      2.869     2.869   0.1% |
  Inner loop:                             3944.051     2.669   0.1% |
   Energy and gradients:                   566.016     0.147   0.0% |
    Unitary gradients:                       0.663     0.663   0.0% |
    e/g grid calculations:                 565.207     1.703   0.0% |
     Apply H:                              563.504   563.318  14.2% |-----|
      HMM T:                                 0.186     0.186   0.0% |
   Unitary matrix:                           0.099     0.099   0.0% |
   Update Kohn-Sham energy:               3375.267     0.864   0.0% |
    Density:                               856.771     0.008   0.0% |
     Atomic density matrices:                3.394     3.394   0.1% |
     Mix:                                  740.999   740.999  18.6% |------|
     Multipole moments:                      0.067     0.067   0.0% |
     Pseudo density:                       112.303   112.297   2.8% ||
      Symmetrize density:                    0.005     0.005   0.0% |
    Hamiltonian:                          2517.632    40.384   1.0% |
     Atomic:                                 0.090     0.089   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:         22.865    22.865   0.6% |
     Communicate:                           20.623    20.623   0.5% |
     New Kinetic Energy:                     0.237     0.237   0.0% |
     Poisson:                                1.059     1.059   0.0% |
     XC 3D grid:                          2432.375  2432.375  61.1% |-----------------------|
  Orthonormalize:                            0.584     0.019   0.0% |
   calc_s_matrix:                            0.077     0.077   0.0% |
   inverse-cholesky:                         0.043     0.043   0.0% |
   projections:                              0.389     0.389   0.0% |
   rotate_psi_s:                             0.057     0.057   0.0% |
 Hamiltonian:                                7.291     0.126   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.069     0.069   0.0% |
  Communicate:                               0.062     0.062   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                7.030     7.030   0.2% |
 Orthonormalize:                             0.007     0.000   0.0% |
  Orthonormalize:                            0.007     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.003     0.003   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 projections:                                0.003     0.003   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      10.327    10.327   0.3% |
-------------------------------------------------------------------
Total:                                              3979.629 100.0%

Memory usage: 1.91 GiB
Date: Sun Oct 22 13:54:18 2023
