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

User:   aes38@compute-42
Date:   Fri Oct 20 14:07:47 2023
Arch:   x86_64
Pid:    1016956
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/seventhext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/Real/seventhext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  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: {interpolation: 3,
         name: fd,
         nn: 3}
  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: 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: 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: 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 

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: 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: 184.49 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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:
  convergence: {eigenstates: 0.00031622776601683794}
  xc: TPSS

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: 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: 0.000316228 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 264*288*296 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 247.30 MiB
  Calculator: 31.93 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.26 MiB
      Arrays: 8.33 MiB
      XC: 0.92 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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         iter
                         energy  eigst   dens             inner loop
iter:   1 14:08:12   -26.984675  -0.32  -3.18    -2.0000           6
iter:   2 14:10:33   -26.999306  -0.18  -1.87    -2.0000         101
iter:   3 14:15:22   -27.010750  -0.69  -1.87    -2.0000         101
iter:   4 14:15:40   -26.998374  -0.68  -2.85    -2.0000          13
iter:   5 14:15:46   -27.001376  -0.91  -3.44    -2.0000           4
iter:   6 14:16:02   -26.986175  +0.15  -4.33c   -2.0000          11
iter:   7 14:16:15   -27.005671  -0.69  -3.59    -2.0000           9
iter:   8 14:16:27   -27.005626  -0.51  -3.17    -2.0000           8
iter:   9 14:16:41   -27.008308c -1.56  -4.52c   -2.0000          10
iter:  10 14:16:52   -27.008641c -1.67  -3.85    -2.0000           8
iter:  11 14:16:55   -27.008760c -1.29  -4.23c   -2.0000           2
iter:  12 14:17:20   -27.007269c -0.74  -3.06    -2.0000          18
iter:  13 14:17:44   -27.008816c -1.08  -2.39    -2.0000          17
iter:  14 14:18:07   -27.008928c -1.15  -3.71    -2.0000          14
iter:  15 14:18:13   -27.009169c -1.27  -4.20c   -2.0000           4
iter:  16 14:18:26   -27.008758c -1.09  -3.18    -2.0000           9
iter:  17 14:18:37   -27.009303c -1.39  -3.86    -2.0000           8
iter:  18 14:18:51   -27.008217c -0.93  -4.07c   -2.0000          10
iter:  19 14:19:04   -27.009469c -1.62  -3.79    -2.0000           9
iter:  20 14:19:21   -27.008987c -1.07  -2.48    -2.0000          11
iter:  21 14:19:33   -27.009689c -1.87  -3.11    -2.0000           8
iter:  22 14:19:44   -27.009405c -1.21  -2.83    -2.0000           8
iter:  23 14:19:58   -27.009766c -2.24  -3.92    -2.0000           9
iter:  24 14:20:08   -27.009819c -2.45  -2.69    -2.0000           7
iter:  25 14:20:11   -27.009851c -2.27  -4.53c   -2.0000           2
iter:  26 14:20:32   -27.007147c -0.53  -2.46    -2.0000          13
iter:  27 14:20:44   -27.009570c -1.26  -4.55c   -2.0000           6
iter:  28 14:20:57   -27.008923c -0.97  -2.85    -2.0000           9
iter:  29 14:21:08   -27.009720c -1.45  -3.03    -2.0000           8
iter:  30 14:21:21   -27.008797c -0.93  -3.29    -2.0000           9
iter:  31 14:21:32   -27.009915c -1.91  -3.57    -2.0000           8
iter:  32 14:21:43   -27.009864c -1.56  -3.56    -2.0000           8
iter:  33 14:21:49   -27.009989c -2.21  -3.20    -2.0000           4
iter:  34 14:21:59   -27.009950c -2.20  -2.84    -2.0000           7
iter:  35 14:22:02   -27.009969c -2.24  -4.22c   -2.0000           2
iter:  36 14:24:22   -27.012241c -0.51  -1.88    -2.0000         101
iter:  37 14:24:33   -26.993381  -0.12  -3.76    -2.0000           8
iter:  38 14:26:57   -27.017718  +0.07  -1.85    -2.0000         101
iter:  39 14:27:28   -26.922258  +0.53  -4.55c   -2.0000          22
iter:  40 14:27:40   -26.978642  +0.10  -4.43c   -2.0000           9
iter:  41 14:27:57   -26.957191  +0.59  -4.35c   -2.0000          12
iter:  42 14:28:14   -26.999173  +0.19  -4.28c   -2.0000          12
iter:  43 14:28:28   -26.997027  +0.38  -3.13    -2.0000          10
iter:  44 14:28:46   -27.007355  -0.51  -4.31c   -2.0000          11
iter:  45 14:29:02   -27.008575  -0.75  -4.51c   -2.0000          11
iter:  46 14:29:16   -27.008419c -0.56  -1.95    -2.0000          10
iter:  47 14:29:31   -27.009207c -0.88  -2.83    -2.0000          11
iter:  48 14:29:47   -27.009118c -0.75  -3.45    -2.0000          11
iter:  49 14:30:03   -27.008757c -0.67  -4.19c   -2.0000          11
iter:  50 14:30:15   -27.009771c -1.42  -3.98    -2.0000           7
iter:  51 14:30:31   -27.009794c -1.05  -3.64    -2.0000          11
iter:  52 14:30:45   -27.010114c -2.00  -3.29    -2.0000          10
iter:  53 14:31:00   -27.010150c -2.23  -4.16c   -2.0000          11
iter:  54 14:31:11   -27.009984c -1.22  -4.52c   -2.0000           7
iter:  55 14:31:17   -27.009980c -1.35  -5.16c   -2.0000           4
iter:  56 14:31:34   -27.009894c -1.61  -2.68    -2.0000          12
iter:  57 14:31:44   -27.009674c -1.52  -4.13c   -2.0000           7
iter:  58 14:31:50   -27.009405c -1.47  -5.32c   -2.0000           4
iter:  59 14:32:08   -27.009292c -1.14  -3.05    -2.0000          13
iter:  60 14:32:26   -27.009530c -1.57  -3.14    -2.0000          13
iter:  61 14:32:31   -27.009568c -1.74  -4.75c   -2.0000           3
iter:  62 14:32:36   -27.009503c -1.95  -4.85c   -2.0000           2
iter:  63 14:32:42   -27.009391c -1.80  -4.43c   -2.0000           3
iter:  64 14:32:59   -27.009241c -1.06  -2.46    -2.0000          12
iter:  65 14:33:13   -27.009450c -1.75  -2.98    -2.0000          10
iter:  66 14:33:32   -27.009374c -1.35  -2.88    -2.0000          12
iter:  67 14:33:49   -27.009413c -1.69  -4.25c   -2.0000          11
iter:  68 14:34:06   -27.009480c -1.65  -2.81    -2.0000          12
iter:  69 14:34:08   -27.009523c -1.74  -4.70c   -2.0000           1
iter:  70 14:34:23   -27.008331c -0.71  -4.42c   -2.0000          11
iter:  71 14:34:39   -27.009492c -1.30  -4.77c   -2.0000          11
iter:  72 14:34:57   -27.007607c -0.63  -3.65    -2.0000          11
iter:  73 14:35:12   -27.009656c -1.27  -4.53c   -2.0000          10
iter:  74 14:35:27   -27.008906c -0.85  -4.31c   -2.0000          11
iter:  75 14:35:43   -27.009769c -1.57  -4.46c   -2.0000          11
iter:  76 14:35:58   -27.009368c -0.99  -4.10c   -2.0000          10
iter:  77 14:36:13   -27.009918c -1.97  -4.10c   -2.0000          11
iter:  78 14:36:22   -27.009848c -1.84  -2.90    -2.0000           6
iter:  79 14:36:37   -27.009904c -2.71  -4.80c   -2.0000          11
iter:  80 14:36:46   -27.009904c -2.67  -3.78    -2.0000           6
iter:  81 14:36:50   -27.009894c -2.76  -5.02c   -2.0000           3
iter:  82 14:37:04   -27.009733c -1.79  -1.85    -2.0000          10
iter:  83 14:37:25   -27.009627c -1.36  -2.89    -2.0000          13
iter:  84 14:37:28   -27.009764c -1.55  -4.53c   -2.0000           2
iter:  85 14:37:42   -27.009027c -0.75  -3.32    -2.0000          10
iter:  86 14:37:56   -27.009869c -1.42  -3.93    -2.0000          10
iter:  87 14:38:15   -27.007828c -0.58  -3.21    -2.0000          12
iter:  88 14:38:32   -27.009859c -1.59  -4.84c   -2.0000          11
iter:  89 14:38:46   -27.009860c -1.17  -3.28    -2.0000          10
iter:  90 14:38:57   -27.009990c -2.55  -3.96    -2.0000           8
iter:  91 14:39:06   -27.009945c -2.48  -2.81    -2.0000           6
iter:  92 14:39:21   -27.009885c -2.00  -3.48    -2.0000          11
iter:  93 14:39:28   -27.009867c -2.12  -3.36    -2.0000           5
iter:  94 14:39:57   -27.009745c -1.17  -2.59    -2.0000          16
iter:  95 14:40:13   -27.009916c -1.86  -3.42    -2.0000          11
iter:  96 14:40:30   -27.009870c -2.04  -2.75    -2.0000          12
iter:  97 14:40:36   -27.009882c -2.15  -3.80    -2.0000           4
iter:  98 14:40:52   -27.009292c -0.93  -4.52c   -2.0000          12
iter:  99 14:41:10   -27.009894c -1.49  -3.44    -2.0000          12
iter: 100 14:41:26   -27.009532c -1.13  -4.03c   -2.0000          12
iter: 101 14:41:42   -27.009876c -1.85  -3.93    -2.0000          11
iter: 102 14:41:59   -27.009835c -1.40  -2.40    -2.0000          11
iter: 103 14:42:14   -27.009940c -2.94  -3.87    -2.0000          11
iter: 104 14:42:16   -27.009939c -3.13  -5.40c   -2.0000           1
iter: 105 14:42:31   -27.009567c -1.13  -4.75c   -2.0000          11
iter: 106 14:42:41   -27.009897c -2.18  -3.58    -2.0000           7
iter: 107 14:42:58   -27.009921c -1.60  -3.94    -2.0000          12
iter: 108 14:43:14   -27.009931c -3.39  -4.50c   -2.0000          11
iter: 109 14:43:15   -27.009929c -3.46  -5.56c   -2.0000           1
iter: 110 14:43:29   -27.009597c -1.23  -3.27    -2.0000          10
iter: 111 14:43:46   -27.009904c -2.50  -3.45    -2.0000          11
iter: 112 14:44:03   -27.009933c -1.89  -3.11    -2.0000          11
iter: 113 14:44:05   -27.009943c -1.95  -5.08c   -2.0000           1
iter: 114 14:44:22   -27.007187c -0.54  -5.07c   -2.0000          12
iter: 115 14:44:34   -27.009675c -1.23  -3.82    -2.0000           9
iter: 116 14:44:53   -27.007415c -0.56  -4.63c   -2.0000          12
iter: 117 14:45:08   -27.009912c -1.29  -4.65c   -2.0000          10
iter: 118 14:45:25   -27.008879c -0.81  -4.32c   -2.0000          12
iter: 119 14:45:42   -27.010034c -1.74  -3.60    -2.0000          12
iter: 120 14:45:57   -27.009928c -1.23  -3.90    -2.0000          11
iter: 121 14:46:11   -27.010129c -2.73  -4.29c   -2.0000          10
iter: 122 14:46:13   -27.010112c -3.11  -5.06c   -2.0000           1
iter: 123 14:46:22   -27.009967c -2.47  -3.60    -2.0000           6
iter: 124 14:46:24   -27.009941c -2.42  -4.51c   -2.0000           1
iter: 125 14:46:42   -27.009887c -1.61  -3.07    -2.0000          13
iter: 126 14:46:57   -27.009973c -2.83  -3.96    -2.0000          11
iter: 127 14:46:59   -27.010006c -3.18  -4.65c   -2.0000           1
iter: 128 14:47:15   -27.009992c -1.67  -4.24c   -2.0000          11
iter: 129 14:47:23   -27.009998c -2.62  -3.61    -2.0000           6
iter: 130 14:47:40   -27.009756c -1.16  -4.09c   -2.0000          12
iter: 131 14:47:55   -27.009923c -2.80  -3.57    -2.0000          11
iter: 132 14:48:05   -27.009980c -3.22  -4.30c   -2.0000           7
iter: 133 14:48:07   -27.009968c -3.41  -4.78c   -2.0000           1
iter: 134 14:48:28   -27.008717c -1.10  -3.73    -2.0000          14
iter: 135 14:48:47   -27.009927c -2.98  -3.50    -2.0000          12
iter: 136 14:49:03   -27.009933c -1.34  -3.93    -2.0000          12
iter: 137 14:49:19   -27.009978c -2.51  -3.62    -2.0000          11
iter: 138 14:49:33   -27.009795c -1.72  -3.49    -2.0000          10
iter: 139 14:49:52   -27.009980c -2.61  -4.06c   -2.0000          12
iter: 140 14:49:54   -27.009998c -2.81  -4.61c   -2.0000           1
iter: 141 14:50:11   -27.009577c -1.22  -3.98    -2.0000          11
iter: 142 14:50:29   -27.009983c -2.27  -2.97    -2.0000          12
iter: 143 14:50:45   -27.009716c -1.18  -2.36    -2.0000          11
iter: 144 14:51:02   -27.009953c -3.13  -3.53    -2.0000          12
iter: 145 14:51:04   -27.009983c -3.46  -4.60c   -2.0000           1
iter: 146 14:51:18   -27.009599c -1.35  -3.35    -2.0000          10
iter: 147 14:51:34   -27.009993c -2.69  -3.90    -2.0000          12
iter: 148 14:51:42   -27.009789c -1.56  -3.14    -2.0000           5
iter: 149 14:51:58   -27.009918c -1.99  -2.95    -2.0000          12
iter: 150 14:52:23   -27.009966c -1.37  -3.37    -2.0000          17
iter: 151 14:52:37   -27.009981c -2.89  -4.09c   -2.0000          10
iter: 152 14:52:39   -27.009972c -3.33  -5.24c   -2.0000           1
iter: 153 14:52:54   -27.009790c -1.45  -3.83    -2.0000          11
iter: 154 14:53:07   -27.009950c -2.70  -3.15    -2.0000           9
iter: 155 14:53:18   -27.009970c -3.64c -3.83    -2.0000           8
iter: 156 14:53:20   -27.009966c -3.72c -5.48c   -2.0000           1

Occupied states converged after 1772 e/g evaluations
Unoccupied states are not converged.

Converged after 156 iterations.

Dipole moment: (0.000122, -0.000353, -0.001004) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.179207)
   1 C  ( 0.000000,  0.000000, -0.179210)
   2 H  ( 0.000000,  0.000000,  0.006070)
   3 H  ( 0.000000,  0.000000,  0.006070)
   4 H  ( 0.000000,  0.000000,  0.006070)
   5 H  ( 0.000000,  0.000000,  0.006071)

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

Kinetic:        +31.888611
Potential:      -32.111552
External:        +0.000000
XC:             -26.879326
Entropy (-ST):   +0.000000
Local:           +0.092300
SIC:             +0.000000
--------------------------
Free energy:    -27.009966
Extrapolated:   -27.009966

Spin contamination: 0.041483 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.61980    1.00000    -25.51660    1.00000
    1    -19.27507    1.00000    -19.72503    1.00000
    2    -16.62166    1.00000    -16.85992    1.00000
    3    -15.47784    1.00000    -15.71309    1.00000
    4    -13.40011    1.00000    -13.51794    1.00000
    5    -10.86917    0.00000    -13.24924    1.00000
    6     -4.56332    0.00000     -6.13500    0.00000
    7     -1.63860    0.00000     -2.23369    0.00000
    8     -0.79979    0.00000     -1.60614    0.00000
    9     -0.53499    0.00000     -1.46674    0.00000
   10     -0.05328    0.00000     -0.98384    1.00000
   11      0.39223    0.00000     -0.70949    0.00000
   12      0.61602    0.00000     -0.49532    0.00000
   13      0.62987    0.00000      0.05328    0.00000
   14      0.63588    0.00000     10.46069    0.00000
   15      0.64768    0.00000     35.89014    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.024     0.024   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.489     0.001   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:                                0.223     0.223   0.0% |
 Hartree integrate/restrict:                 0.022     0.022   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.143     0.004   0.0% |
  Communicate from 1D:                       0.035     0.035   0.0% |
  Communicate from 2D:                       0.033     0.033   0.0% |
  Communicate to 1D:                         0.024     0.024   0.0% |
  Communicate to 2D:                         0.029     0.029   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.011     0.011   0.0% |
 XC 3D grid:                                 1.096     1.096   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2727.015     1.022   0.0% |
 Apply hamiltonian:                          0.169     0.169   0.0% |
 Density:                                    0.023     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                2724.439    11.316   0.4% |
  Get Search Direction:                     48.275    48.275   1.8% ||
  Inner loop:                             2661.695    40.653   1.5% ||
   Energy and gradients:                   336.970     7.869   0.3% |
    Unitary gradients:                      14.791    14.791   0.5% |
    e/g grid calculations:                 314.310     6.827   0.2% |
     Apply hamiltonian:                    307.483   307.483  11.2% |---|
   Unitary matrix:                           0.788     0.788   0.0% |
   Update Kohn-Sham energy:               2283.284     0.086   0.0% |
    Density:                                48.126     0.042   0.0% |
     Atomic density matrices:                5.317     5.317   0.2% |
     Mix:                                   35.994    35.994   1.3% ||
     Multipole moments:                      0.456     0.456   0.0% |
     Pseudo density:                         6.317     6.284   0.2% |
      Symmetrize density:                    0.033     0.033   0.0% |
    Hamiltonian:                          2235.072     2.160   0.1% |
     Atomic:                                 0.443     0.437   0.0% |
      XC Correction:                         0.006     0.006   0.0% |
     Calculate atomic Hamiltonians:          0.663     0.663   0.0% |
     Communicate:                          172.145   172.145   6.3% |--|
     Hartree integrate/restrict:            32.046    32.046   1.2% |
     New Kinetic Energy:                    23.200    23.200   0.8% |
     Poisson:                              178.861     6.301   0.2% |
      Communicate from 1D:                  37.318    37.318   1.4% ||
      Communicate from 2D:                  33.195    33.195   1.2% |
      Communicate to 1D:                    30.677    30.677   1.1% |
      Communicate to 2D:                    38.548    38.548   1.4% ||
      FFT 1D:                               14.157    14.157   0.5% |
      FFT 2D:                               18.665    18.665   0.7% |
     XC 3D grid:                          1821.731  1821.731  66.6% |--------------------------|
     vbar:                                   3.822     3.822   0.1% |
  Orthonormalize:                            3.154     0.059   0.0% |
   calc_s_matrix:                            0.489     0.489   0.0% |
   inverse-cholesky:                         0.501     0.501   0.0% |
   projections:                              0.040     0.040   0.0% |
   rotate_psi_s:                             2.065     2.065   0.1% |
 Hamiltonian:                                1.145     0.001   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:                               0.091     0.091   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.092     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.019     0.019   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.930     0.930   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.023     0.000   0.0% |
  Orthonormalize:                            0.023     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.013     0.013   0.0% |
 Subspace diag:                              0.193     0.000   0.0% |
  calc_h_matrix:                             0.176     0.007   0.0% |
   Apply hamiltonian:                        0.169     0.169   0.0% |
  diagonalize:                               0.003     0.003   0.0% |
  rotate_psi:                                0.013     0.013   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.575     7.575   0.3% |
-------------------------------------------------------------------
Total:                                              2736.104 100.0%

Memory usage: 548.17 MiB
Date: Fri Oct 20 14:53:23 2023
