
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-54
Date:   Wed Aug 16 04:11:09 2023
Arch:   x86_64
Pid:    575636
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/fd/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
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: 8
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                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: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 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 PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 464.84 MiB
  Calculator: 350.86 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 190.26 MiB
      Arrays psit_nG: 164.50 MiB
      Eigensolver: 25.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.06 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 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.)

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: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 2312.55 MiB
  Calculator: 350.86 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 190.26 MiB
      Arrays psit_nG: 164.50 MiB
      Eigensolver: 25.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.06 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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
                         energy  eigst   dens
iter:   1 04:19:17   -23.887824  +0.15  -3.59    -0.0000
iter:   2 04:22:22   -24.234831  -0.69  -5.10c   -0.0000
iter:   3 04:23:51   -24.260093  -1.08  -4.08c   -0.0000
iter:   4 04:25:23   -24.277225  -1.06  -3.55    +0.0000
iter:   5 04:27:05   -24.271656  +0.02  -4.71c   -0.0000
iter:   6 04:28:36   -24.289903  +0.16  -4.57c   -0.0000
iter:   7 04:30:09   -24.293011  +0.26  -3.84    -0.0000
iter:   8 04:31:16   -24.301094  -0.71  -4.16c   -0.0000
iter:   9 04:32:36   -24.301839  -0.90  -4.25c   -0.0000
iter:  10 04:33:44   -24.302336c -1.03  -3.92    -0.0000
iter:  11 04:35:04   -24.300892c -0.35  -4.33c   -0.0000
iter:  12 04:35:52   -24.302762c -1.49  -4.39c   -0.0000
iter:  13 04:36:49   -24.302913c -1.92  -4.76c   -0.0000
iter:  14 04:37:56   -24.302898c -1.60  -4.55c   -0.0000
iter:  15 04:41:16   -24.302907c -1.44  -4.35c   -0.0000
iter:  16 04:44:06   -24.301113c -0.37  -3.82    -0.0000
iter:  17 04:46:17   -24.303076c -2.71  -4.82c   -0.0000
iter:  18 04:47:24   -24.303089c -3.71  -4.49c   -0.0000
iter:  19 04:50:18   -24.303082c -2.16  -3.35    -0.0000
iter:  20 04:53:33   -24.302952c -1.39  -4.95c   -0.0000
iter:  21 04:56:29   -24.303059c -1.78  -4.55c   -0.0000
iter:  22 05:00:32   -24.297806c +0.10  -4.38c   -0.0000
iter:  23 05:04:20   -24.301410c -0.51  -4.48c   -0.0000
iter:  24 05:07:29   -24.290000  +0.48  -4.71c   -0.0000
iter:  25 05:11:17   -24.185998  +1.30  -2.37    -0.0000
iter:  26 05:15:58   -24.182463  +0.48  -4.58c   +0.0000
iter:  27 05:19:44   -24.248797  +0.42  -4.93c   +0.0000
iter:  28 05:23:44   -24.271371  +0.62  -2.34    +0.0000
iter:  29 05:27:08   -24.300513  -1.08  -2.95    +0.0000
iter:  30 05:30:35   -24.260587  +0.58  -4.51c   +0.0000
iter:  31 05:33:08   -24.317539  -0.24  -3.47    -0.0000
iter:  32 05:35:03   -24.331568  -0.54  -3.90    -0.0000
iter:  33 05:37:54   -24.241298  +1.38  -3.61    -0.0000
iter:  34 05:40:25   -23.454532  +2.27  -4.14c   -0.0000
iter:  35 05:43:48   -24.358493  +0.64  -3.29    -0.0000
iter:  36 05:46:38   -24.382660  -0.67  -3.59    -0.0000
iter:  37 05:49:26   -24.381413  +0.31  -3.44    -0.0000
iter:  38 05:52:15   -24.392460  -0.05  -3.56    -0.0000
iter:  39 05:55:22   -24.375482  +0.70  -4.00    -0.0000
iter:  40 05:58:29   -24.393103  +0.33  -5.57c   -0.0000
iter:  41 06:01:18   -24.403963  -0.56  -3.54    -0.0000
iter:  42 06:04:25   -24.406400  -1.54  -4.05c   -0.0000
iter:  43 06:07:33   -24.406734c -0.66  -2.96    -0.0000
iter:  44 06:10:22   -24.389181  +0.63  -3.01    -0.0000
iter:  45 06:13:10   -24.408971  -0.79  -3.38    -0.0000
iter:  46 06:15:59   -24.409842  -1.25  -3.80    -0.0000
iter:  47 06:18:22   -24.408703c -0.46  -4.48c   -0.0000
iter:  48 06:20:49   -24.408178c -0.30  -3.99    +0.0000
iter:  49 06:23:14   -24.397876  +0.41  -2.96    -0.0000
iter:  50 06:25:39   -24.410768  -1.54  -3.32    +0.0000
iter:  51 06:28:06   -24.410975  -2.62  -3.69    -0.0000
iter:  52 06:30:31   -24.410928c -1.50  -2.90    -0.0000
iter:  53 06:32:58   -24.408273c -0.27  -3.89    -0.0000
iter:  54 06:35:09   -24.411092c -2.17  -2.56    -0.0000
iter:  55 06:37:04   -24.411133c -3.59  -5.63c   -0.0000
iter:  56 06:38:59   -24.411110c -2.10  -5.06c   -0.0000
iter:  57 06:40:52   -24.411130c -2.26  -4.85c   -0.0000
iter:  58 06:42:47   -24.410951c -1.33  -4.71c   -0.0000
iter:  59 06:44:58   -24.411166c -3.68  -3.81    -0.0000
iter:  60 06:46:52   -24.411167c -4.19  -5.52c   -0.0000
iter:  61 06:48:46   -24.411166c -3.25  -4.99c   -0.0000
iter:  62 06:50:40   -24.411138c -2.17  -4.98c   -0.0000
iter:  63 06:52:50   -24.411169c -3.85  -3.21    -0.0000
iter:  64 06:54:12   -24.411169c -4.75  -4.36c   -0.0000
iter:  65 06:56:06   -24.411169c -4.45  -5.76c   -0.0000
iter:  66 06:58:00   -24.411169c -4.22  -5.18c   -0.0000
iter:  67 06:59:22   -24.411170c -5.31  -3.95    -0.0000
iter:  68 07:00:45   -24.411169c -4.24  -4.65c   -0.0000
iter:  69 07:02:09   -24.411170c -5.20  -4.09c   -0.0000
iter:  70 07:03:33   -24.411169c -4.80  -3.83    -0.0000
iter:  71 07:04:23   -24.411170c -5.56  -5.31c   -0.0000
iter:  72 07:05:45   -24.411169c -5.04  -4.29c   -0.0000
iter:  73 07:07:39   -24.411169c -4.06  -5.73c   -0.0000
iter:  74 07:09:48   -24.411169c -5.11  -5.09c   -0.0000
iter:  75 07:11:56   -24.411169c -4.31  -3.26    -0.0000
iter:  76 07:14:04   -24.411170c -5.61  -4.06c   -0.0000
iter:  77 07:15:27   -24.411170c -6.82  -4.36c   -0.0000
iter:  78 07:16:16   -24.411170c -5.62  -5.65c   -0.0000
iter:  79 07:17:07   -24.411170c -5.47  -5.59c   -0.0000
iter:  80 07:18:28   -24.411170c -5.66  -4.06c   -0.0000
iter:  81 07:19:49   -24.411170c -5.73  -4.05c   -0.0000
iter:  82 07:21:09   -24.411170c -5.74  -4.67c   -0.0000
iter:  83 07:21:59   -24.411170c -4.98  -5.62c   -0.0000
iter:  84 07:22:48   -24.411170c -5.56  -6.40c   -0.0000
iter:  85 07:24:24   -24.411170c -5.67  -4.54c   -0.0000
iter:  86 07:26:47   -24.411169c -4.43  -4.55c   -0.0000
iter:  87 07:28:40   -24.411170c -5.75  -5.11c   -0.0000
iter:  88 07:29:31   -24.411170c -6.43  -6.43c   -0.0000
iter:  89 07:30:54   -24.411170c -6.55  -4.31c   -0.0000
iter:  90 07:32:16   -24.411170c -6.20  -4.23c   -0.0000
iter:  91 07:34:10   -24.411170c -6.56  -4.35c   -0.0000
iter:  92 07:35:00   -24.411170c -6.26  -6.30c   -0.0000
iter:  93 07:35:51   -24.411170c -6.85  -6.16c   -0.0000
iter:  94 07:37:13   -24.411170c -6.55  -3.84    -0.0000
iter:  95 07:38:35   -24.411170c -5.59  -3.44    -0.0000
iter:  96 07:39:25   -24.411170c -6.32  -6.03c   -0.0000
iter:  97 07:41:36   -24.411170c -5.26  -4.12c   -0.0000
iter:  98 07:43:00   -24.411170c -6.87  -3.72    -0.0000
iter:  99 07:43:50   -24.411170c -6.19  -5.88c   -0.0000
iter: 100 07:45:12   -24.411170c -6.63  -5.46c   -0.0000
iter: 101 07:46:01   -24.411170c -6.66  -5.85c   -0.0000
iter: 102 07:46:51   -24.411170c -6.48  -5.61c   -0.0000
iter: 103 07:47:41   -24.411170c -7.39  -6.04c   -0.0000
iter: 104 07:48:32   -24.411170c -6.59  -5.87c   -0.0000
iter: 105 07:49:20   -24.411170c -6.83  -6.32c   -0.0000
iter: 106 07:50:11   -24.411170c -7.30  -5.85c   -0.0000
iter: 107 07:51:04   -24.411170c -7.25  -6.34c   -0.0000
iter: 108 07:51:54   -24.411170c -7.04  -6.10c   -0.0000
iter: 109 07:52:45   -24.411170c -7.11  -6.14c   -0.0000
iter: 110 07:53:36   -24.411170c -6.10  -5.91c   -0.0000
iter: 111 07:54:27   -24.411170c -6.31  -6.26c   -0.0000
iter: 112 07:55:19   -24.411170c -6.99  -6.40c   -0.0000
iter: 113 07:56:10   -24.411170c -6.94  -6.11c   -0.0000
iter: 114 07:57:00   -24.411170c -6.38  -6.23c   -0.0000
iter: 115 07:57:52   -24.411170c -6.22  -6.18c   -0.0000
iter: 116 07:58:41   -24.411170c -6.30  -5.85c   -0.0000
iter: 117 07:59:33   -24.411170c -6.00  -6.21c   -0.0000
iter: 118 08:00:23   -24.411170c -6.67  -6.43c   -0.0000
iter: 119 08:01:13   -24.411170c -6.79  -6.13c   -0.0000
iter: 120 08:02:03   -24.411170c -6.74  -6.23c   -0.0000
iter: 121 08:02:54   -24.411170c -6.80  -6.06c   -0.0000
iter: 122 08:03:43   -24.411170c -7.21  -5.89c   -0.0000
iter: 123 08:05:06   -24.411170c -6.24  -4.90c   -0.0000
iter: 124 08:06:28   -24.411170c -5.91  -4.46c   -0.0000
iter: 125 08:07:50   -24.411170c -5.88  -4.08c   -0.0000
iter: 126 08:09:12   -24.411170c -5.83  -3.39    -0.0000
iter: 127 08:10:36   -24.411170c -5.51  -3.86    -0.0000
iter: 128 08:12:44   -24.411170c -5.16  -3.72    -0.0000
iter: 129 08:13:34   -24.411170c -5.75  -6.11c   -0.0000
iter: 130 08:14:26   -24.411170c -6.42  -5.81c   -0.0000
iter: 131 08:15:47   -24.411170c -6.17  -4.90c   -0.0000
iter: 132 08:16:37   -24.411170c -6.77  -5.86c   -0.0000
iter: 133 08:17:28   -24.411170c -6.65  -5.63c   -0.0000
iter: 134 08:18:17   -24.411170c -6.37  -6.45c   -0.0000
iter: 135 08:19:07   -24.411170c -5.76  -6.37c   -0.0000
iter: 136 08:19:58   -24.411170c -5.63  -6.33c   -0.0000
iter: 137 08:20:47   -24.411170c -5.64  -6.18c   -0.0000
iter: 138 08:21:38   -24.411170c -5.58  -6.16c   -0.0000
iter: 139 08:22:29   -24.411170c -6.74  -6.25c   -0.0000
iter: 140 08:23:18   -24.411170c -7.60c -6.80c   -0.0000

Occupied states converged after 403 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  08:23:37   -8.976007     3.9e+00
iter:   2  08:23:58   -8.999019     3.7e+00
iter:   3  08:24:22   -9.201027     2.6e+00
iter:   4  08:24:45   -9.320274     5.2e+00
iter:   5  08:25:07   -9.261146     1.2e+01
iter:   6  08:25:30   -9.039469     2.3e+01
iter:   7  08:25:53   -9.261398     1.3e+01
iter:   8  08:26:16   -9.312751     8.5e+00
iter:   9  08:26:39   -9.292084     1.0e+01
iter:  10  08:27:02   -9.280018     7.9e+00
iter:  11  08:27:25   -9.105825     1.1e+01
iter:  12  08:27:48   -9.328657     1.7e+00
iter:  13  08:28:10   -9.317817     9.2e-01
iter:  14  08:28:34   -9.272968     4.6e+00
iter:  15  08:28:56   -9.199881     1.2e+01
iter:  16  08:29:20   -9.273012     4.6e+00
iter:  17  08:29:44   -9.317015     1.0e+00
iter:  18  08:30:09   -9.272371     4.7e+00
iter:  19  08:30:31   -9.196793     1.3e+01
iter:  20  08:30:53   -9.273311     4.6e+00
iter:  21  08:31:16   -9.318411     9.6e-01
iter:  22  08:31:38   -9.273320     4.6e+00
iter:  23  08:32:02   -9.197051     1.3e+01
iter:  24  08:32:24   -9.274370     4.5e+00
iter:  25  08:32:47   -9.280482     3.9e+00
iter:  26  08:33:10   -9.223311     9.7e+00
iter:  27  08:33:33   -9.302769     1.9e+00
iter:  28  08:33:57   -9.249548     6.2e+00
iter:  29  08:34:19   -9.274862     3.4e+00
iter:  30  08:34:42   -9.241416     5.8e+00
iter:  31  08:35:06   -9.272058     2.9e+00
iter:  32  08:35:28   -9.328954     2.8e+00
iter:  33  08:35:50   -9.325098     3.5e+00
iter:  34  08:36:12   -9.299756     1.5e+00
iter:  35  08:36:36   -9.308753     1.7e+00
iter:  36  08:36:59   -9.332431     2.2e+00
iter:  37  08:37:22   -9.333757     1.3e+00
iter:  38  08:37:45   -9.341316     9.7e-01
iter:  39  08:38:07   -9.350055     2.3e+00
iter:  40  08:38:31   -9.349779     7.3e-01
iter:  41  08:38:54   -9.351341     7.3e-01
iter:  42  08:39:16   -9.353280     6.3e-01
iter:  43  08:39:38   -9.353945     1.2e-01
iter:  44  08:40:01   -9.354057     3.7e-01
iter:  45  08:40:23   -9.353275     1.2e+00
iter:  46  08:40:47   -9.352392     8.1e-01
iter:  47  08:41:10   -9.354139     2.6e-01
iter:  48  08:41:32   -9.355408     1.2e-01
iter:  49  08:41:54   -9.354637     5.4e-01
iter:  50  08:42:16   -9.353019     3.9e-01
iter:  51  08:42:38   -9.353075     2.7e-01
iter:  52  08:43:01   -9.354462     5.5e-01
iter:  53  08:43:24   -9.355148     2.5e-01
iter:  54  08:43:46   -9.353576     2.9e-01
iter:  55  08:44:10   -9.355146     1.7e-01
iter:  56  08:44:32   -9.355793     1.0e-01
iter:  57  08:44:55   -9.356081     8.2e-02
iter:  58  08:45:18   -9.355970     9.7e-02
iter:  59  08:45:41   -9.355518     1.8e-01
iter:  60  08:46:03   -9.355922     4.0e-02
iter:  61  08:46:26   -9.356239     1.4e-02
iter:  62  08:46:47   -9.356343     5.5e-02
iter:  63  08:47:11   -9.356091     9.2e-02
iter:  64  08:47:33   -9.355537     1.4e-01
iter:  65  08:47:56   -9.355375     5.3e-02
iter:  66  08:48:18   -9.355543     3.9e-02
iter:  67  08:48:40   -9.354986     1.7e-01
iter:  68  08:49:03   -9.354198     2.8e-01
iter:  69  08:49:25   -9.351461     3.8e-01
iter:  70  08:49:48   -9.348866     2.3e-01
iter:  71  08:50:10   -9.347349     2.2e-01
iter:  72  08:50:34   -9.347699     8.1e-01
iter:  73  08:50:56   -9.345746     1.2e+00
iter:  74  08:51:19   -9.351081     5.3e-01
iter:  75  08:51:42   -9.352937     2.5e-01
iter:  76  08:52:05   -9.354056     5.3e-02
iter:  77  08:52:28   -9.354674     5.7e-02
iter:  78  08:52:52   -9.354806     2.3e-01
iter:  79  08:53:14   -9.355797     1.1e-01
iter:  80  08:53:39   -9.356297     3.1e-02
iter:  81  08:54:03   -9.355773     7.5e-02
iter:  82  08:54:25   -9.356081     4.2e-02
iter:  83  08:54:48   -9.356375     1.3e-02
iter:  84  08:55:11   -9.356462     2.2e-02
iter:  85  08:55:34   -9.356402     2.6e-02
iter:  86  08:55:57   -9.356234     2.6e-02
iter:  87  08:56:20   -9.356398     9.0e-03
iter:  88  08:56:43   -9.356458     1.6e-02
iter:  89  08:57:06   -9.356394     3.6e-02
iter:  90  08:57:28   -9.356431     1.8e-02
iter:  91  08:57:52   -9.356416     8.2e-03
iter:  92  08:58:16   -9.356344     2.1e-02
iter:  93  08:58:38   -9.356427     1.7e-02
iter:  94  08:59:02   -9.356520     1.1e-02
iter:  95  08:59:24   -9.356531     3.2e-03
iter:  96  08:59:47   -9.356548     2.4e-03
iter:  97  09:00:10   -9.356502     1.8e-02
iter:  98  09:00:35   -9.356489     1.9e-02
iter:  99  09:00:57   -9.356526     3.6e-03
iter: 100  09:01:20   -9.356523     4.8e-03
iter: 101  09:01:42   -9.356544     2.7e-03
iter: 102  09:02:06   -9.356555     4.4e-03
iter: 103  09:02:30   -9.356552     6.9e-03
iter: 104  09:02:52   -9.356486     7.6e-03
iter: 105  09:03:15   -9.356507     4.8e-03
iter: 106  09:03:39   -9.356531     2.3e-03
iter: 107  09:04:02   -9.356547     4.0e-03
iter: 108  09:04:24   -9.356565     4.0e-03
iter: 109  09:04:47   -9.356553     3.8e-03
iter: 110  09:05:11   -9.356554     2.0e-03
iter: 111  09:05:34   -9.356487     1.1e-02
iter: 112  09:05:56   -9.356482     1.2e-02
iter: 113  09:06:19   -9.356493     1.1e-02
iter: 114  09:06:42   -9.356527     6.5e-03
iter: 115  09:07:05   -9.356546     3.3e-03
iter: 116  09:07:27   -9.356508     1.1e-02
iter: 117  09:07:50   -9.356509     9.9e-03
iter: 118  09:08:13   -9.356531     6.1e-03
iter: 119  09:08:36   -9.356553     2.0e-03
iter: 120  09:09:00   -9.356571     1.1e-03
iter: 121  09:09:22   -9.356575     1.2e-03
iter: 122  09:09:45   -9.356574     1.8e-03
iter: 123  09:10:08   -9.356577     1.0e-03
iter: 124  09:10:31   -9.356577     7.2e-04
iter: 125  09:10:54   -9.356575     1.3e-03
iter: 126  09:11:16   -9.356578     8.6e-04
iter: 127  09:11:39   -9.356582     5.6e-04
iter: 128  09:12:02   -9.356583     3.5e-04

Unoccupied orbitals converged after 128 iterations

Converged after 140 iterations.

Dipole moment: (-0.000000, -0.001141, 0.000010) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.149215)
   1 C  ( 0.000000,  0.000000, -0.149216)
   2 H  ( 0.000000,  0.000000,  0.007218)
   3 H  ( 0.000000,  0.000000,  0.007218)
   4 H  ( 0.000000,  0.000000,  0.007219)
   5 H  ( 0.000000,  0.000000,  0.007216)

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

Kinetic:        +33.127385
Potential:      -33.664198
External:        +0.000000
XC:             -23.963008
Entropy (-ST):   +0.000000
Local:           +0.088651
SIC:             +0.000000
--------------------------
Free energy:    -24.411170
Extrapolated:   -24.411170

Spin contamination: 0.976386 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.77910    1.00000    -23.55102    1.00000
    1    -17.58388    1.00000    -17.96901    1.00000
    2    -15.04781    1.00000    -15.12588    1.00000
    3    -13.95369    1.00000    -14.16526    1.00000
    4    -11.83986    1.00000    -11.82695    1.00000
    5     -9.89755    0.00000    -11.82376    1.00000
    6     -3.90028    0.00000     -5.45654    0.00000
    7     -2.02626    0.00000     -1.42577    0.00000
    8     -1.59915    1.00000     -0.69098    0.00000
    9     -1.20480    0.00000     -0.62973    0.00000
   10     -0.69317    0.00000     -0.15721    0.00000
   11     -0.33262    0.00000      0.17335    0.00000
   12     -0.30542    0.00000      0.43607    0.00000
   13     -0.06951    0.00000      0.56786    0.00000
   14     -0.01765    0.00000      0.60969    0.00000
   15      0.18451    0.00000      0.63213    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.311     1.310   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                13.436     0.032   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:                                0.280     0.280   0.0% |
 Hartree integrate/restrict:                 0.628     0.628   0.0% |
 Poisson:                                    2.870     0.090   0.0% |
  Communicate from 1D:                       0.504     0.504   0.0% |
  Communicate from 2D:                       0.412     0.412   0.0% |
  Communicate to 1D:                         0.416     0.416   0.0% |
  Communicate to 2D:                         0.442     0.442   0.0% |
  FFT 1D:                                    0.449     0.449   0.0% |
  FFT 2D:                                    0.556     0.556   0.0% |
 XC 3D grid:                                 9.566     9.566   0.1% |
 vbar:                                       0.061     0.061   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               18047.055    24.857   0.1% |
 Apply hamiltonian:                          3.299     3.299   0.0% |
 Direct Minimisation step:               17923.679   736.852   4.1% |-|
  Get Search Direction:                   6264.170  6264.170  34.5% |-------------|
  Gradient unoccupied orbitals:            524.766   171.792   0.9% |
   Apply hamiltonian:                      276.021   276.021   1.5% ||
   Orthonormalize:                          76.953     0.129   0.0% |
    calc_s_matrix:                          18.538    18.538   0.1% |
    inverse-cholesky:                       16.902    16.902   0.1% |
    projections:                             0.560     0.560   0.0% |
    rotate_psi_s:                           40.825    40.825   0.2% |
  Inner loop:                            10306.370   555.319   3.1% ||
   Energy and gradients:                  2485.398    95.616   0.5% |
    Unitary gradients:                     176.902   176.902   1.0% |
    e/g grid calculations:                2212.881   105.350   0.6% |
     Apply hamiltonian:                   2107.531  2107.531  11.6% |----|
   Unitary matrix:                           0.709     0.709   0.0% |
   Update Kohn-Sham energy:               7264.943     2.163   0.0% |
    Density:                               484.505     0.021   0.0% |
     Atomic density matrices:               66.531    66.531   0.4% |
     Mix:                                  331.441   331.441   1.8% ||
     Multipole moments:                     17.276    17.276   0.1% |
     Pseudo density:                        69.236    69.203   0.4% |
      Symmetrize density:                    0.033     0.033   0.0% |
    Hamiltonian:                          6778.275     5.072   0.0% |
     Atomic:                                 0.455     0.452   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.976     0.976   0.0% |
     Communicate:                          142.285   142.285   0.8% |
     Hartree integrate/restrict:           206.877   206.877   1.1% |
     New Kinetic Energy:                   798.909   798.909   4.4% |-|
     Poisson:                             1041.407    45.503   0.3% |
      Communicate from 1D:                 162.737   162.737   0.9% |
      Communicate from 2D:                 151.302   151.302   0.8% |
      Communicate to 1D:                   149.743   149.743   0.8% |
      Communicate to 2D:                   191.906   191.906   1.1% |
      FFT 1D:                              137.074   137.074   0.8% |
      FFT 2D:                              203.142   203.142   1.1% |
     XC 3D grid:                          4562.995  4562.995  25.1% |---------|
     vbar:                                  19.300    19.300   0.1% |
  Orthonormalize:                           91.521     0.101   0.0% |
   calc_s_matrix:                           21.422    21.422   0.1% |
   inverse-cholesky:                        23.103    23.103   0.1% |
   projections:                              0.603     0.603   0.0% |
   rotate_psi_s:                            46.291    46.291   0.3% |
 Inner loop:                                80.074     4.125   0.0% |
  Energy and gradients:                     20.038     0.705   0.0% |
   Unitary gradients:                        1.413     1.413   0.0% |
   e/g grid calculations:                   17.919     0.778   0.0% |
    Apply hamiltonian:                      17.141    17.141   0.1% |
  Unitary matrix:                            0.002     0.002   0.0% |
  Update Kohn-Sham energy:                  55.910     0.024   0.0% |
   Density:                                  3.529     0.000   0.0% |
    Atomic density matrices:                 0.245     0.245   0.0% |
    Mix:                                     2.686     2.686   0.0% |
    Multipole moments:                       0.086     0.086   0.0% |
    Pseudo density:                          0.512     0.512   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             52.357     0.091   0.0% |
    Atomic:                                  0.002     0.002   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.003     0.003   0.0% |
    Communicate:                             1.125     1.125   0.0% |
    Hartree integrate/restrict:              1.593     1.593   0.0% |
    New Kinetic Energy:                      6.106     6.106   0.0% |
    Poisson:                                 8.317     0.354   0.0% |
     Communicate from 1D:                    1.208     1.208   0.0% |
     Communicate from 2D:                    1.173     1.173   0.0% |
     Communicate to 1D:                      1.143     1.143   0.0% |
     Communicate to 2D:                      1.501     1.501   0.0% |
     FFT 1D:                                 1.123     1.123   0.0% |
     FFT 2D:                                 1.815     1.815   0.0% |
    XC 3D grid:                             34.965    34.965   0.2% |
    vbar:                                    0.155     0.155   0.0% |
 Orthonormalize:                             1.404     0.000   0.0% |
  Orthonormalize:                            1.404     0.000   0.0% |
   calc_s_matrix:                            0.276     0.276   0.0% |
   inverse-cholesky:                         0.349     0.349   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.778     0.778   0.0% |
 Subspace diag:                             13.742     0.022   0.0% |
  calc_h_matrix:                            12.320     0.947   0.0% |
   Apply hamiltonian:                       11.373    11.373   0.1% |
  diagonalize:                               0.303     0.303   0.0% |
  rotate_psi:                                1.097     1.097   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      85.655    85.655   0.5% |
-------------------------------------------------------------------
Total:                                             18147.457 100.0%

Memory usage: 6.48 GiB
Date: Wed Aug 16 09:13:37 2023
