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

User:   aes38@compute-52
Date:   Mon Oct  2 15:14:53 2023
Arch:   x86_64
Pid:    3975157
CWD:    /users/home/aes38/Rydberg/new/ethylene/TPSS/fourthext
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/fourthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  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: 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 

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: 183.34 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: 1e-06}
  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: 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 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: 246.95 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 15:15:07   -28.025351  -0.40  -4.13c   -2.0000           2
iter:   2 15:15:11   -28.046236  -0.86  -4.06c   -2.0000           2
iter:   3 15:15:15   -28.043236  -0.09  -4.67c   -2.0000           3
iter:   4 15:15:18   -28.048425c -1.09  -4.59c   -2.0000           2
iter:   5 15:15:22   -28.049273  -1.31  -4.57c   -2.0000           2
iter:   6 15:15:25   -28.049517c -0.96  -4.60c   -2.0000           2
iter:   7 15:15:30   -28.042772  +0.20  -4.71c   -2.0000           3
iter:   8 15:15:33   -28.049982  -0.84  -4.66c   -2.0000           2
iter:   9 15:15:36   -28.050734  -1.51  -4.65c   -2.0000           2
iter:  10 15:15:39   -28.050997c -1.80  -4.74c   -2.0000           2
iter:  11 15:15:43   -28.050873c -1.30  -4.59c   -2.0000           2
iter:  12 15:15:46   -28.051086c -1.60  -4.67c   -2.0000           2
iter:  13 15:15:49   -28.051217c -2.23  -4.98c   -2.0000           2
iter:  14 15:15:52   -28.051250c -2.27  -4.91c   -2.0000           2
iter:  15 15:15:56   -28.051235c -1.94  -4.89c   -2.0000           2
iter:  16 15:15:57   -28.051289c -2.79  -4.35c   -2.0000           1
iter:  17 15:15:59   -28.051295c -2.90  -4.21c   -2.0000           1
iter:  18 15:16:01   -28.051292c -2.67  -4.23c   -2.0000           1
iter:  19 15:16:03   -28.051293c -2.63  -4.12c   -2.0000           1
iter:  20 15:16:05   -28.051305c -3.17  -4.35c   -2.0000           1
iter:  21 15:16:07   -28.051310c -3.55  -4.62c   -2.0000           1
iter:  22 15:16:09   -28.051311c -3.70  -4.60c   -2.0000           1
iter:  23 15:16:10   -28.051310c -3.58  -4.63c   -2.0000           1
iter:  24 15:16:12   -28.051311c -4.06  -4.95c   -2.0000           1
iter:  25 15:16:14   -28.051312c -4.35  -5.21c   -2.0000           1
iter:  26 15:16:16   -28.051312c -4.49  -5.24c   -2.0000           1
iter:  27 15:16:18   -28.051312c -4.37  -5.15c   -2.0000           1
iter:  28 15:16:20   -28.051312c -4.58  -5.26c   -2.0000           1
iter:  29 15:16:23   -28.051312c -4.68  -5.42c   -2.0000           1
iter:  30 15:16:25   -28.051312c -4.56  -5.41c   -2.0000           1
iter:  31 15:16:26   -28.051312c -4.46  -5.32c   -2.0000           1
iter:  32 15:16:28   -28.051312c -4.47  -5.30c   -2.0000           1
iter:  33 15:16:30   -28.051313c -4.68  -5.51c   -2.0000           1
iter:  34 15:16:33   -28.051313c -4.80  -5.73c   -2.0000           1
iter:  35 15:16:35   -28.051313c -4.75  -5.68c   -2.0000           1
iter:  36 15:16:37   -28.051313c -4.79  -5.82c   -2.0000           1
iter:  37 15:16:39   -28.051313c -4.52  -5.57c   -2.0000           1
iter:  38 15:16:40   -28.051313c -4.74  -6.18c   -2.0000           1
iter:  39 15:16:42   -28.051313c -4.63  -5.80c   -2.0000           1
iter:  40 15:16:44   -28.051314c -4.99  -6.18c   -2.0000           1
iter:  41 15:16:46   -28.051314c -4.93  -5.93c   -2.0000           1
iter:  42 15:16:48   -28.051314c -5.02  -6.32c   -2.0000           1
iter:  43 15:16:50   -28.051314c -4.74  -5.97c   -2.0000           1
iter:  44 15:16:52   -28.051314c -5.10  -6.58c   -2.0000           1
iter:  45 15:16:53   -28.051314c -5.06  -6.17c   -2.0000           1
iter:  46 15:16:55   -28.051314c -5.12  -6.48c   -2.0000           1
iter:  47 15:16:57   -28.051314c -4.65  -6.00c   -2.0000           1
iter:  48 15:16:59   -28.051314c -5.21  -6.50c   -2.0000           1
iter:  49 15:17:01   -28.051314c -5.36  -6.43c   -2.0000           1
iter:  50 15:17:03   -28.051314c -5.05  -6.28c   -2.0000           1
iter:  51 15:17:04   -28.051314c -4.80  -6.11c   -2.0000           1
iter:  52 15:17:06   -28.051314c -4.91  -6.34c   -2.0000           1
iter:  53 15:17:08   -28.051314c -4.68  -5.97c   -2.0000           1
iter:  54 15:17:10   -28.051314c -4.81  -6.32c   -2.0000           1
iter:  55 15:17:12   -28.051314c -4.77  -6.24c   -2.0000           1
iter:  56 15:17:14   -28.051314c -4.98  -6.35c   -2.0000           1
iter:  57 15:17:16   -28.051314c -4.84  -6.11c   -2.0000           1
iter:  58 15:17:17   -28.051314c -4.85  -6.34c   -2.0000           1
iter:  59 15:17:19   -28.051314c -4.74  -6.17c   -2.0000           1
iter:  60 15:17:21   -28.051314c -4.94  -6.41c   -2.0000           1
iter:  61 15:17:23   -28.051314c -4.97  -6.22c   -2.0000           1
iter:  62 15:17:25   -28.051314c -5.18  -6.40c   -2.0000           1
iter:  63 15:17:27   -28.051314c -4.90  -6.17c   -2.0000           1
iter:  64 15:17:29   -28.051314c -4.72  -6.16c   -2.0000           1
iter:  65 15:17:30   -28.051314c -4.69  -6.15c   -2.0000           1
iter:  66 15:17:32   -28.051314c -4.53  -5.97c   -2.0000           1
iter:  67 15:17:34   -28.051314c -4.61  -6.15c   -2.0000           1
iter:  68 15:17:36   -28.051315c -4.75  -6.18c   -2.0000           1
iter:  69 15:17:38   -28.051315c -4.77  -6.12c   -2.0000           1
iter:  70 15:17:40   -28.051314c -4.46  -5.84c   -2.0000           1
iter:  71 15:17:41   -28.051315c -4.59  -6.17c   -2.0000           1
iter:  72 15:17:43   -28.051315c -4.61  -5.94c   -2.0000           1
iter:  73 15:17:45   -28.051315c -4.67  -5.97c   -2.0000           1
iter:  74 15:17:47   -28.051315c -4.46  -5.80c   -2.0000           1
iter:  75 15:17:49   -28.051315c -4.48  -5.92c   -2.0000           1
iter:  76 15:17:52   -28.051315c -4.51  -4.71c   -2.0000           2
iter:  77 15:17:54   -28.051316c -4.72  -5.86c   -2.0000           1
iter:  78 15:17:56   -28.051316c -4.89  -5.94c   -2.0000           1
iter:  79 15:17:58   -28.051316c -4.84  -5.72c   -2.0000           1
iter:  80 15:17:59   -28.051316c -4.92  -5.96c   -2.0000           1
iter:  81 15:18:01   -28.051316c -4.93  -5.95c   -2.0000           1
iter:  82 15:18:03   -28.051316c -4.93  -5.98c   -2.0000           1
iter:  83 15:18:05   -28.051316c -4.89  -5.92c   -2.0000           1
iter:  84 15:18:07   -28.051316c -5.00  -6.08c   -2.0000           1
iter:  85 15:18:09   -28.051316c -5.04  -6.14c   -2.0000           1
iter:  86 15:18:11   -28.051316c -5.00  -6.10c   -2.0000           1
iter:  87 15:18:12   -28.051316c -5.03  -6.15c   -2.0000           1
iter:  88 15:18:14   -28.051316c -5.22  -6.27c   -2.0000           1
iter:  89 15:18:16   -28.051316c -5.27  -6.28c   -2.0000           1
iter:  90 15:18:18   -28.051316c -5.11  -6.12c   -2.0000           1
iter:  91 15:18:20   -28.051316c -5.16  -6.27c   -2.0000           1
iter:  92 15:18:22   -28.051316c -4.99  -6.01c   -2.0000           1
iter:  93 15:18:23   -28.051316c -5.31  -6.42c   -2.0000           1
iter:  94 15:18:25   -28.051316c -5.34  -6.21c   -2.0000           1
iter:  95 15:18:27   -28.051316c -5.07  -6.09c   -2.0000           1
iter:  96 15:18:29   -28.051316c -5.08  -6.14c   -2.0000           1
iter:  97 15:18:31   -28.051316c -4.99  -6.03c   -2.0000           1
iter:  98 15:18:33   -28.051316c -5.09  -6.21c   -2.0000           1
iter:  99 15:18:34   -28.051316c -4.70  -5.81c   -2.0000           1
iter: 100 15:18:36   -28.051316c -5.08  -6.41c   -2.0000           1
iter: 101 15:18:39   -28.051316c -5.11  -6.09c   -2.0000           1
iter: 102 15:18:41   -28.051316c -4.86  -5.85c   -2.0000           1
iter: 103 15:18:43   -28.051316c -4.64  -5.79c   -2.0000           1
iter: 104 15:18:46   -28.051316c -4.44  -4.74c   -2.0000           2
iter: 105 15:18:48   -28.051316c -4.80  -5.88c   -2.0000           1
iter: 106 15:18:50   -28.051316c -5.40  -6.05c   -2.0000           1
iter: 107 15:18:52   -28.051316c -5.43  -5.92c   -2.0000           1
iter: 108 15:18:54   -28.051316c -5.43  -6.01c   -2.0000           1
iter: 109 15:18:55   -28.051316c -5.30  -5.92c   -2.0000           1
iter: 110 15:18:57   -28.051316c -5.58  -6.11c   -2.0000           1
iter: 111 15:18:59   -28.051316c -5.73  -6.07c   -2.0000           1
iter: 112 15:19:01   -28.051316c -5.52  -5.93c   -2.0000           1
iter: 113 15:19:03   -28.051316c -5.46  -5.91c   -2.0000           1
iter: 114 15:19:05   -28.051316c -5.50  -5.98c   -2.0000           1
iter: 115 15:19:06   -28.051316c -5.46  -5.91c   -2.0000           1
iter: 116 15:19:08   -28.051316c -5.32  -5.79c   -2.0000           1
iter: 117 15:19:10   -28.051316c -5.27  -5.81c   -2.0000           1
iter: 118 15:19:12   -28.051316c -4.86  -5.52c   -2.0000           1
iter: 119 15:19:15   -28.051316c -4.68  -4.73c   -2.0000           2
iter: 120 15:19:17   -28.051316c -5.08  -5.85c   -2.0000           1
iter: 121 15:19:19   -28.051316c -5.59  -5.93c   -2.0000           1
iter: 122 15:19:21   -28.051316c -5.60  -5.64c   -2.0000           1
iter: 123 15:19:23   -28.051316c -5.20  -5.47c   -2.0000           1
iter: 124 15:19:24   -28.051316c -4.81  -5.23c   -2.0000           1
iter: 125 15:19:28   -28.051315c -4.03  -4.56c   -2.0000           2
iter: 126 15:19:30   -28.051316c -4.59  -5.04c   -2.0000           1
iter: 127 15:19:33   -28.051316c -4.97  -4.98c   -2.0000           2
iter: 128 15:19:36   -28.051316c -4.70  -4.92c   -2.0000           2
iter: 129 15:19:39   -28.051316c -4.60  -4.83c   -2.0000           2
iter: 130 15:19:41   -28.051316c -5.02  -5.25c   -2.0000           1
iter: 131 15:19:44   -28.051316c -4.04  -4.58c   -2.0000           2
iter: 132 15:19:46   -28.051316c -4.89  -4.96c   -2.0000           1
iter: 133 15:19:49   -28.051316c -4.21  -4.70c   -2.0000           2
iter: 134 15:19:53   -28.051316c -4.91  -4.83c   -2.0000           2
iter: 135 15:19:56   -28.051316c -4.56  -4.83c   -2.0000           2
iter: 136 15:19:58   -28.051316c -5.41  -5.45c   -2.0000           1
iter: 137 15:20:00   -28.051316c -4.87  -5.03c   -2.0000           1
iter: 138 15:20:01   -28.051316c -4.50  -4.63c   -2.0000           1
iter: 139 15:20:05   -28.051315c -3.53  -4.53c   -2.0000           2
iter: 140 15:20:08   -28.051316c -4.33  -4.43c   -2.0000           2
iter: 141 15:20:11   -28.051316c -4.08  -4.52c   -2.0000           2
iter: 142 15:20:13   -28.051316c -4.28  -4.82c   -2.0000           1
iter: 143 15:20:16   -28.051316c -4.38  -4.46c   -2.0000           2
iter: 144 15:20:20   -28.051316c -3.87  -4.60c   -2.0000           2
iter: 145 15:20:21   -28.051316c -5.05  -4.89c   -2.0000           1
iter: 146 15:20:25   -28.051316c -4.67  -4.56c   -2.0000           2
iter: 147 15:20:28   -28.051316c -5.14  -4.75c   -2.0000           2
iter: 148 15:20:31   -28.051316c -4.55  -4.67c   -2.0000           2
iter: 149 15:20:33   -28.051317c -5.18  -4.99c   -2.0000           1
iter: 150 15:20:36   -28.051316c -5.19  -4.70c   -2.0000           2
iter: 151 15:20:39   -28.051317c -5.56  -4.90c   -2.0000           1
iter: 152 15:20:44   -28.051311c -3.21  -3.39    -2.0000           3
iter: 153 15:20:48   -28.051316c -3.86  -3.95    -2.0000           3
iter: 154 15:20:52   -28.051316c -3.81  -4.75c   -2.0000           2
iter: 155 15:20:54   -28.051316c -4.70  -5.39c   -2.0000           1
iter: 156 15:20:55   -28.051317c -5.45  -5.63c   -2.0000           1
iter: 157 15:20:57   -28.051316c -4.57  -5.07c   -2.0000           1
iter: 158 15:20:59   -28.051316c -4.33  -5.12c   -2.0000           1
iter: 159 15:21:02   -28.051316c -4.09  -4.74c   -2.0000           2
iter: 160 15:21:04   -28.051316c -3.86  -5.30c   -2.0000           1
iter: 161 15:21:06   -28.051317c -5.11  -5.13c   -2.0000           1
iter: 162 15:21:08   -28.051317c -5.45  -5.19c   -2.0000           1
iter: 163 15:21:11   -28.051317c -5.10  -4.50c   -2.0000           2
iter: 164 15:21:13   -28.051317c -5.51  -5.25c   -2.0000           1
iter: 165 15:21:16   -28.051316c -4.53  -4.50c   -2.0000           2
iter: 166 15:21:18   -28.051317c -4.45  -5.11c   -2.0000           1
iter: 167 15:21:21   -28.051317c -4.89  -4.37c   -2.0000           2
iter: 168 15:21:23   -28.051317c -4.65  -4.99c   -2.0000           1
iter: 169 15:21:25   -28.051317c -4.96  -5.00c   -2.0000           1
iter: 170 15:21:28   -28.051317c -5.22  -4.75c   -2.0000           2
iter: 171 15:21:30   -28.051317c -4.93  -5.13c   -2.0000           1
iter: 172 15:21:32   -28.051317c -4.96  -5.15c   -2.0000           1
iter: 173 15:21:35   -28.051317c -5.40  -4.40c   -2.0000           2
iter: 174 15:21:37   -28.051317c -5.16  -5.33c   -2.0000           1
iter: 175 15:21:40   -28.051316c -4.90  -4.55c   -2.0000           2
iter: 176 15:21:42   -28.051315c -3.68  -4.51c   -2.0000           1
iter: 177 15:21:44   -28.051317c -4.88  -4.72c   -2.0000           1
iter: 178 15:21:46   -28.051317c -5.18  -5.46c   -2.0000           1
iter: 179 15:21:49   -28.051317c -5.37  -6.12c   -2.0000           1
iter: 180 15:21:51   -28.051317c -4.71  -5.45c   -2.0000           1
iter: 181 15:21:53   -28.051317c -4.94  -5.83c   -2.0000           1
iter: 182 15:21:55   -28.051317c -4.93  -5.45c   -2.0000           1
iter: 183 15:21:57   -28.051317c -5.18  -5.63c   -2.0000           1
iter: 184 15:21:59   -28.051317c -5.03  -5.37c   -2.0000           1
iter: 185 15:22:02   -28.051317c -5.05  -5.11c   -2.0000           2
iter: 186 15:22:04   -28.051317c -5.07  -5.61c   -2.0000           1
iter: 187 15:22:06   -28.051317c -5.46  -5.64c   -2.0000           1
iter: 188 15:22:08   -28.051317c -6.03c -6.06c   -2.0000           1

Occupied states converged after 241 e/g evaluations
Unoccupied states are not converged.

Converged after 188 iterations.

Dipole moment: (0.000003, -0.000460, -0.000000) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.189841)
   1 C  ( 0.000000,  0.000000, -0.189841)
   2 H  ( 0.000000,  0.000000,  0.004439)
   3 H  ( 0.000000,  0.000000,  0.004441)
   4 H  ( 0.000000,  0.000000,  0.004440)
   5 H  ( 0.000000,  0.000000,  0.004439)

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

Kinetic:        +32.995282
Potential:      -33.342246
External:        +0.000000
XC:             -27.797019
Entropy (-ST):   +0.000000
Local:           +0.092666
SIC:             +0.000000
--------------------------
Free energy:    -28.051317
Extrapolated:   -28.051317

Spin contamination: 0.026614 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -23.20845    1.00000    -24.16460    1.00000
    1    -18.01266    1.00000    -18.48036    1.00000
    2    -15.23860    1.00000    -15.56370    1.00000
    3    -14.17491    1.00000    -14.44475    1.00000
    4    -12.07400    1.00000    -12.26603    1.00000
    5     -9.58945    0.00000    -11.95841    1.00000
    6     -3.41032    0.00000     -5.00779    0.00000
    7     -1.07066    0.00000     -1.86837    0.00000
    8     -0.37193    0.00000     -1.53111    1.00000
    9     -0.19850    0.00000     -1.02814    0.00000
   10      0.17154    0.00000     -0.46886    0.00000
   11      0.40941    0.00000      0.02445    0.00000
   12      0.61563    0.00000      0.05242    0.00000
   13      0.65505    0.00000      0.12624    0.00000
   14      0.65859    0.00000      0.29655    0.00000
   15      0.74269    0.00000      0.34345    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:                                 1.486     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:                                0.221     0.221   0.1% |
 Hartree integrate/restrict:                 0.021     0.021   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.145     0.003   0.0% |
  Communicate from 1D:                       0.035     0.035   0.0% |
  Communicate from 2D:                       0.035     0.035   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.030     0.030   0.0% |
  FFT 1D:                                    0.008     0.008   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 1.093     1.093   0.2% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 429.782     1.056   0.2% |
 Apply hamiltonian:                          0.183     0.183   0.0% |
 Density:                                    0.025     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.019     0.019   0.0% |
  Multipole moments:                         0.001     0.001   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 427.305    13.517   3.1% ||
  Get Search Direction:                     58.108    58.108  13.3% |----|
  Inner loop:                              351.979    12.167   2.8% ||
   Energy and gradients:                    45.645     1.027   0.2% |
    Unitary gradients:                       1.904     1.904   0.4% |
    e/g grid calculations:                  42.714     0.868   0.2% |
     Apply hamiltonian:                     41.846    41.846   9.6% |---|
   Unitary matrix:                           0.166     0.166   0.0% |
   Update Kohn-Sham energy:                294.001     0.012   0.0% |
    Density:                                 6.464     0.006   0.0% |
     Atomic density matrices:                0.853     0.853   0.2% |
     Mix:                                    4.641     4.641   1.1% |
     Multipole moments:                      0.046     0.046   0.0% |
     Pseudo density:                         0.919     0.914   0.2% |
      Symmetrize density:                    0.005     0.005   0.0% |
    Hamiltonian:                           287.526     0.277   0.1% |
     Atomic:                                 0.057     0.056   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.086     0.086   0.0% |
     Communicate:                           22.147    22.147   5.1% |-|
     Hartree integrate/restrict:             4.095     4.095   0.9% |
     New Kinetic Energy:                     3.047     3.047   0.7% |
     Poisson:                               22.936     0.915   0.2% |
      Communicate from 1D:                   4.732     4.732   1.1% |
      Communicate from 2D:                   4.062     4.062   0.9% |
      Communicate to 1D:                     4.018     4.018   0.9% |
      Communicate to 2D:                     4.983     4.983   1.1% |
      FFT 1D:                                1.828     1.828   0.4% |
      FFT 2D:                                2.397     2.397   0.5% |
     XC 3D grid:                           234.403   234.403  53.6% |--------------------|
     vbar:                                   0.477     0.477   0.1% |
  Orthonormalize:                            3.701     0.079   0.0% |
   calc_s_matrix:                            0.600     0.600   0.1% |
   inverse-cholesky:                         0.520     0.520   0.1% |
   projections:                              0.054     0.054   0.0% |
   rotate_psi_s:                             2.448     2.448   0.6% |
 Hamiltonian:                                1.192     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:                               0.092     0.092   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.103     0.003   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.022     0.022   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.025     0.025   0.0% |
   FFT 1D:                                   0.008     0.008   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.964     0.964   0.2% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.022     0.000   0.0% |
  Orthonormalize:                            0.022     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% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.206     6.206   1.4% ||
-------------------------------------------------------------------
Total:                                               437.499 100.0%

Memory usage: 504.97 MiB
Date: Mon Oct  2 15:22:11 2023
