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

User:   aes38@compute-52
Date:   Wed Aug 16 15:50:39 2023
Arch:   x86_64
Pid:    1080797
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/fd/firstext
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: 460.00 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: 2311.57 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 15:56:33   -27.335442  -0.33  -5.30c   -2.0000
iter:   2 15:58:39   -27.453264  -0.92  -5.55c   -2.0000
iter:   3 15:59:34   -27.466668  -0.87  -4.15c   -2.0000
iter:   4 16:00:40   -27.473239  -0.54  -5.31c   -2.0000
iter:   5 16:01:24   -27.471956  +0.17  -4.77c   -2.0000
iter:   6 16:02:10   -27.476568c -0.25  -4.81c   -2.0000
iter:   7 16:02:56   -27.479169  -1.28  -5.63c   -2.0000
iter:   8 16:03:43   -27.479553c -1.91  -5.55c   -2.0000
iter:   9 16:04:28   -27.479301c -0.99  -5.16c   -2.0000
iter:  10 16:05:13   -27.479477c -1.15  -5.77c   -2.0000
iter:  11 16:05:47   -27.479803c -2.63  -4.11c   -2.0000
iter:  12 16:06:32   -27.479821c -2.73  -5.22c   -2.0000
iter:  13 16:07:05   -27.479813c -2.28  -4.24c   -2.0000
iter:  14 16:07:40   -27.479792c -1.97  -4.41c   -2.0000
iter:  15 16:08:15   -27.479837c -3.49  -4.78c   -2.0000
iter:  16 16:08:49   -27.479839c -4.16  -5.09c   -2.0000
iter:  17 16:09:24   -27.479838c -3.52  -4.99c   -2.0000
iter:  18 16:09:59   -27.479838c -3.57  -4.97c   -2.0000
iter:  19 16:10:34   -27.479837c -3.26  -5.19c   -2.0000
iter:  20 16:11:08   -27.479840c -5.31  -5.49c   -2.0000
iter:  21 16:11:42   -27.479840c -6.30  -6.05c   -2.0000
iter:  22 16:12:17   -27.479840c -5.12  -5.44c   -2.0000
iter:  23 16:12:52   -27.479839c -4.06  -5.80c   -2.0000
iter:  24 16:13:27   -27.479840c -6.14  -6.00c   -2.0000
iter:  25 16:14:01   -27.479840c -6.80  -6.83c   -2.0000
iter:  26 16:14:35   -27.479840c -6.65  -6.27c   -2.0000
iter:  27 16:15:09   -27.479840c -6.27  -6.63c   -2.0000
iter:  28 16:15:44   -27.479840c -7.27  -7.09c   -2.0000
iter:  29 16:16:18   -27.479840c -8.40c -6.98c   -2.0000

Occupied states converged after 52 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:16:30   -6.149946     1.5e+00
iter:   2  16:16:46   -6.169278     1.6e+00
iter:   3  16:17:02   -6.147395     1.1e+01
iter:   4  16:17:18   -6.167689     4.4e+00
iter:   5  16:17:35   -6.169348     1.7e+01
iter:   6  16:17:51   -6.164282     2.9e+01
iter:   7  16:18:08   -6.172522     8.4e+00
iter:   8  16:18:23   -6.175792     1.9e+00
iter:   9  16:18:39   -6.175466     4.6e+00
iter:  10  16:18:57   -6.169830     1.9e+01
iter:  11  16:19:13   -6.176759     1.1e+00
iter:  12  16:19:29   -6.177462     3.9e-01
iter:  13  16:19:44   -6.174819     8.9e+00
iter:  14  16:19:59   -6.175913     5.3e+00
iter:  15  16:20:14   -6.177764     4.3e-01
iter:  16  16:20:31   -6.178007     1.7e-01
iter:  17  16:20:47   -6.178043     2.1e-01
iter:  18  16:21:02   -6.176825     3.6e+00
iter:  19  16:21:18   -6.178086     8.1e-02
iter:  20  16:21:34   -6.178125     1.2e-02
iter:  21  16:21:49   -6.178079     1.5e-01
iter:  22  16:22:06   -6.177761     1.1e+00
iter:  23  16:22:24   -6.178060     1.2e-01
iter:  24  16:22:39   -6.178105     8.9e-03
iter:  25  16:22:55   -6.177986     2.4e-01
iter:  26  16:23:11   -6.177091     2.7e+00
iter:  27  16:23:27   -6.178059     7.6e-02
iter:  28  16:23:45   -6.178092     2.0e-03
iter:  29  16:24:01   -6.178031     1.7e-01
iter:  30  16:24:17   -6.178010     2.0e-01
iter:  31  16:24:34   -6.176502     4.6e+00
iter:  32  16:24:51   -6.178036     8.4e-02
iter:  33  16:25:06   -6.178071     9.0e-03
iter:  34  16:25:23   -6.177973     2.3e-01
iter:  35  16:25:40   -6.177871     4.6e-01
iter:  36  16:25:56   -6.177758     7.6e-01
iter:  37  16:26:14   -6.178012     7.1e-02
iter:  38  16:26:30   -6.177937     3.1e-01
iter:  39  16:26:46   -6.177880     2.8e-01
iter:  40  16:27:01   -6.174896     7.9e+00
iter:  41  16:27:18   -6.177716     5.0e-01
iter:  42  16:27:34   -6.177932     1.1e-01
iter:  43  16:27:50   -6.177671     7.0e-01
iter:  44  16:28:06   -6.177037     2.1e+00
iter:  45  16:28:23   -6.176089     2.7e+00
iter:  46  16:28:39   -6.176790     4.3e-01
iter:  47  16:28:56   -6.176176     2.2e+00
iter:  48  16:29:12   -6.174978     3.1e+00
iter:  49  16:29:28   -6.170230     1.2e+01
iter:  50  16:29:44   -6.168630     9.8e+00
iter:  51  16:30:00   -6.167632     6.7e+00
iter:  52  16:30:17   -6.163870     1.1e+01
iter:  53  16:30:34   -6.166281     3.8e+00
iter:  54  16:30:51   -6.167058     2.6e+00
iter:  55  16:31:08   -6.085681     2.4e+02
iter:  56  16:31:24   -6.166124     8.4e+00
iter:  57  16:31:41   -6.170105     1.5e+00
iter:  58  16:31:57   -6.170536     1.4e+00
iter:  59  16:32:14   -6.170478     3.5e+00
iter:  60  16:32:30   -6.170884     3.3e+00
iter:  61  16:32:46   -6.170655     4.0e+00
iter:  62  16:33:02   -6.169698     3.6e+00
iter:  63  16:33:18   -6.151642     5.2e+01
iter:  64  16:33:34   -6.169071     5.6e+00
iter:  65  16:33:51   -6.171300     2.5e-01
iter:  66  16:34:07   -6.169853     2.2e+00
iter:  67  16:34:24   -6.168314     4.0e+00
iter:  68  16:34:38   -6.127413     1.2e+02
iter:  69  16:34:54   -6.168672     3.6e-01
iter:  70  16:35:10   -6.169531     2.3e-01
iter:  71  16:35:26   -6.167666     5.4e+00
iter:  72  16:35:43   -6.169414     3.7e-01
iter:  73  16:35:59   -6.169537     2.1e-01
iter:  74  16:36:14   -6.166289     9.1e+00
iter:  75  16:36:31   -6.169395     1.6e-01
iter:  76  16:36:47   -6.169325     6.9e-01
iter:  77  16:37:04   -6.168571     2.9e+00
iter:  78  16:37:19   -6.165508     1.1e+01
iter:  79  16:37:36   -6.169418     3.1e-01
iter:  80  16:37:51   -6.169521     6.1e-02
iter:  81  16:38:07   -6.169089     9.2e-01
iter:  82  16:38:24   -6.168825     8.9e-01
iter:  83  16:38:40   -6.153894     3.6e+01
iter:  84  16:38:57   -6.168427     6.6e-01
iter:  85  16:39:14   -6.168777     1.3e-02
iter:  86  16:39:30   -6.168054     1.4e+00
iter:  87  16:39:46   -6.167157     3.1e+00
iter:  88  16:40:02   -6.164793     7.9e+00
iter:  89  16:40:16   -6.167754     2.5e-01
iter:  90  16:40:32   -6.167485     1.6e+00
iter:  91  16:40:47   -6.166851     2.5e+00
iter:  92  16:41:04   -6.153296     3.5e+01
iter:  93  16:41:20   -6.166377     1.7e+00
iter:  94  16:41:37   -6.167210     4.3e-01
iter:  95  16:41:54   -6.165687     4.1e+00
iter:  96  16:42:10   -6.164392     6.0e+00
iter:  97  16:42:26   -6.154429     3.2e+01
iter:  98  16:42:43   -6.165711     2.5e-01
iter:  99  16:42:59   -6.165223     4.9e+00
iter: 100  16:43:15   -6.164262     7.8e+00
iter: 101  16:43:32   -6.148969     4.2e+01
iter: 102  16:43:49   -6.163854     1.9e+00
iter: 103  16:44:06   -6.164491     2.4e+00
iter: 104  16:44:22   -6.163734     2.8e+00
iter: 105  16:44:37   -6.142369     6.0e+01
iter: 106  16:44:55   -6.161110     2.9e+00
iter: 107  16:45:11   -6.162524     4.0e-01
iter: 108  16:45:26   -6.161261     2.1e+00
iter: 109  16:45:42   -6.158500     3.0e+00
iter: 110  16:45:57   -6.132278     5.3e+01
iter: 111  16:46:14   -6.147580     4.0e+00
iter: 112  16:46:30   -6.146124     2.7e+00
iter: 113  16:46:46   -6.140656     4.4e+00
iter: 114  16:47:03   -6.107090     7.7e+01
iter: 115  16:47:19   -6.130589     6.8e+00
iter: 116  16:47:35   -6.134474     1.3e+00
iter: 117  16:47:51   -6.133033     2.2e+00
iter: 118  16:48:08   -6.129078     5.0e+00
iter: 119  16:48:24   -6.019951     2.6e+02
iter: 120  16:48:39   -6.125283     3.0e+00
iter: 121  16:48:56   -6.126566     5.1e-01
iter: 122  16:49:12   -6.123836     2.7e+00
iter: 123  16:49:29   -6.119121     7.7e+00
iter: 124  16:49:45   -6.117292     8.0e-01
iter: 125  16:50:02   -6.114123     7.3e-01
iter: 126  16:50:18   -6.061138     1.1e+02
iter: 127  16:50:34   -6.104527     2.5e+00
iter: 128  16:50:51   -6.106918     1.6e-01
iter: 129  16:51:07   -6.106686     4.5e-01
iter: 130  16:51:23   -6.100096     1.3e+01
iter: 131  16:51:39   -6.101731     1.4e+00
iter: 132  16:51:56   -6.099231     3.7e-01
iter: 133  16:52:12   -6.095441     1.1e+00
iter: 134  16:52:28   -6.072787     5.1e+01
iter: 135  16:52:45   -6.090445     1.9e+00
iter: 136  16:53:00   -6.091307     1.8e-01
iter: 137  16:53:16   -6.090741     1.1e+00
iter: 138  16:53:32   -6.089953     2.2e+00
iter: 139  16:53:49   -6.085674     1.1e+01
iter: 140  16:54:05   -6.076603     2.8e+01
iter: 141  16:54:21   -6.086625     8.6e-01
iter: 142  16:54:36   -6.085886     4.6e+00
iter: 143  16:54:52   -6.081641     1.2e+01
iter: 144  16:55:09   -6.070493     3.4e+01
iter: 145  16:55:25   -6.075525     4.5e+00
iter: 146  16:55:40   -6.077629     2.2e+00
iter: 147  16:55:56   -6.056047     4.7e+01
iter: 148  16:56:13   -6.065675     9.9e+00
iter: 149  16:56:28   -6.066664     7.7e+00
iter: 150  16:56:44   -6.055145     2.5e+01
iter: 151  16:57:00   -6.054680     2.7e+00
iter: 152  16:57:15   -6.052410     2.4e+00
iter: 153  16:57:31   -6.048318     2.6e+00
iter: 154  16:57:47   -6.039965     2.4e+01
iter: 155  16:58:03   -6.047674     2.6e+00
iter: 156  16:58:20   -6.050464     3.1e+00
iter: 157  16:58:36   -6.055049     6.4e+00
iter: 158  16:58:53   -5.996519     1.9e+02
iter: 159  16:59:09   -6.058694     4.2e+00
iter: 160  16:59:24   -6.059306     7.6e-01
iter: 161  16:59:41   -6.057403     6.8e-01
iter: 162  16:59:57   -6.054872     1.4e+00
iter: 163  17:00:13   -6.008915     1.2e+02
iter: 164  17:00:31   -6.045919     6.8e+00
iter: 165  17:00:46   -6.048006     5.1e-01
iter: 166  17:01:04   -6.043152     7.5e+00
iter: 167  17:01:20   -6.040002     7.4e+00
iter: 168  17:01:38   -6.007290     7.4e+01
iter: 169  17:01:54   -6.034530     3.0e+00
iter: 170  17:02:10   -6.036406     2.4e-01
iter: 171  17:02:24   -6.035279     5.8e-01
iter: 172  17:02:41   -6.026917     1.9e+01
iter: 173  17:02:56   -6.031984     2.5e+00
iter: 174  17:03:12   -6.031165     7.5e-01
iter: 175  17:03:27   -6.028717     2.5e+00
iter: 176  17:03:45   -6.022821     7.2e+00
iter: 177  17:04:01   -6.006924     3.0e+01
iter: 178  17:04:17   -6.020319     2.4e-01
iter: 179  17:04:33   -6.021068     1.1e-01
iter: 180  17:04:49   -6.020303     1.9e+00
iter: 181  17:05:05   -6.015786     8.5e+00
iter: 182  17:05:21   -6.018481     4.4e-01
iter: 183  17:05:37   -6.018033     1.5e-02
iter: 184  17:05:54   -6.016168     5.1e-01
iter: 185  17:06:10   -6.014873     2.5e-01
iter: 186  17:06:25   -6.008711     1.2e+01
iter: 187  17:06:41   -6.013769     7.3e-02
iter: 188  17:06:58   -6.014123     1.6e-02
iter: 189  17:07:13   -6.014626     8.1e-01
iter: 190  17:07:31   -6.015230     8.0e-01
iter: 191  17:07:47   -6.012132     1.4e+01
iter: 192  17:08:02   -6.016575     1.4e-01
iter: 193  17:08:19   -6.016629     2.5e-02
iter: 194  17:08:35   -6.016841     4.0e-01
iter: 195  17:08:50   -6.017146     3.5e-01
iter: 196  17:09:08   -6.017173     2.1e+00
iter: 197  17:09:23   -6.017798     2.7e-02
iter: 198  17:09:40   -6.017829     2.7e-03
iter: 199  17:09:56   -6.018015     4.2e-02
iter: 200  17:10:12   -6.018149     2.3e-01
iter: 201  17:10:28   -6.018608     1.3e-01
iter: 202  17:10:45   -6.018792     4.2e-02
iter: 203  17:11:00   -6.018953     4.6e-02
iter: 204  17:11:17   -6.018676     1.4e+00
iter: 205  17:11:34   -6.019113     4.7e-02
iter: 206  17:11:49   -6.019139     1.8e-02
iter: 207  17:12:05   -6.019184     8.5e-02
iter: 208  17:12:19   -6.019242     1.7e-01
iter: 209  17:12:35   -6.019286     5.0e-01
iter: 210  17:12:51   -6.019434     1.0e-02
iter: 211  17:13:07   -6.019448     6.8e-03
iter: 212  17:13:24   -6.019511     5.3e-02
iter: 213  17:13:40   -6.019602     9.1e-02
iter: 214  17:13:56   -6.019556     7.4e-01
iter: 215  17:14:12   -6.019775     1.2e-02
iter: 216  17:14:28   -6.019791     2.3e-03
iter: 217  17:14:45   -6.019890     2.0e-02
iter: 218  17:15:01   -6.019960     6.9e-02
iter: 219  17:15:17   -6.020094     8.7e-03
iter: 220  17:15:33   -6.020133     2.2e-03
iter: 221  17:15:49   -6.020183     2.8e-02
iter: 222  17:16:04   -6.020177     7.4e-02
iter: 223  17:16:20   -6.020197     2.8e-03
iter: 224  17:16:36   -6.020197     3.2e-04

Unoccupied orbitals converged after 224 iterations

Converged after 29 iterations.

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

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.313215)
   1 C  ( 0.000000,  0.000000, -0.313215)
   2 H  ( 0.000000,  0.000000,  0.007816)
   3 H  ( 0.000000,  0.000000,  0.007816)
   4 H  ( 0.000000,  0.000000,  0.007816)
   5 H  ( 0.000000,  0.000000,  0.007816)

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

Kinetic:        +40.708162
Potential:      -38.858065
External:        +0.000000
XC:             -29.418883
Entropy (-ST):   +0.000000
Local:           +0.088946
SIC:             +0.000000
--------------------------
Free energy:    -27.479840
Extrapolated:   -27.479840

Spin contamination: 0.068434 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -18.79432    1.00000    -19.95960    1.00000
    1    -13.84472    1.00000    -14.67671    1.00000
    2    -11.63864    1.00000    -11.96628    1.00000
    3    -10.27220    1.00000    -10.70321    1.00000
    4     -8.55388    1.00000     -8.78374    1.00000
    5     -5.63872    0.00000     -8.41297    1.00000
    6     -0.22780    0.00000     -2.43235    1.00000
    7      0.02551    0.00000     -0.54396    0.00000
    8      0.15958    0.00000     -0.08168    0.00000
    9      0.18330    0.00000      0.02608    0.00000
   10      0.43030    0.00000      0.10570    0.00000
   11      0.58712    0.00000      0.49288    0.00000
   12      0.63653    0.00000      0.57314    0.00000
   13      0.72042    0.00000      0.57397    0.00000
   14      0.74942    0.00000      0.62698    0.00000
   15      0.77278    0.00000      0.67982    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.091     1.091   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                13.633     0.048   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:                                0.255     0.255   0.0% |
 Hartree integrate/restrict:                 0.614     0.614   0.0% |
 Poisson:                                    3.014     0.157   0.0% |
  Communicate from 1D:                       0.443     0.443   0.0% |
  Communicate from 2D:                       0.391     0.391   0.0% |
  Communicate to 1D:                         0.442     0.442   0.0% |
  Communicate to 2D:                         0.648     0.648   0.0% |
  FFT 1D:                                    0.361     0.361   0.0% |
  FFT 2D:                                    0.572     0.572   0.0% |
 XC 3D grid:                                 9.628     9.628   0.2% |
 vbar:                                       0.072     0.072   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5070.855     6.968   0.1% |
 Apply hamiltonian:                          2.519     2.519   0.0% |
 Direct Minimisation step:                5048.834   304.787   5.9% |-|
  Get Search Direction:                   3313.778  3313.778  64.0% |-------------------------|
  Gradient unoccupied orbitals:            662.703   233.016   4.5% |-|
   Apply hamiltonian:                      334.653   334.653   6.5% |--|
   Orthonormalize:                          95.033     0.147   0.0% |
    calc_s_matrix:                          22.328    22.328   0.4% |
    inverse-cholesky:                       20.298    20.298   0.4% |
    projections:                             0.590     0.590   0.0% |
    rotate_psi_s:                           51.669    51.669   1.0% |
  Inner loop:                              753.846    60.466   1.2% |
   Energy and gradients:                   181.508     8.138   0.2% |
    Unitary gradients:                      13.601    13.601   0.3% |
    e/g grid calculations:                 159.770     8.750   0.2% |
     Apply hamiltonian:                    151.020   151.020   2.9% ||
   Unitary matrix:                           0.081     0.081   0.0% |
   Update Kohn-Sham energy:                511.791     0.175   0.0% |
    Density:                                37.551     0.002   0.0% |
     Atomic density matrices:                6.755     6.755   0.1% |
     Mix:                                   24.942    24.942   0.5% |
     Multipole moments:                      1.053     1.053   0.0% |
     Pseudo density:                         4.799     4.798   0.1% |
      Symmetrize density:                    0.001     0.001   0.0% |
    Hamiltonian:                           474.065     0.669   0.0% |
     Atomic:                                 0.013     0.013   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.064     0.064   0.0% |
     Communicate:                           10.470    10.470   0.2% |
     Hartree integrate/restrict:            15.695    15.695   0.3% |
     New Kinetic Energy:                    55.039    55.039   1.1% |
     Poisson:                               78.826     3.365   0.1% |
      Communicate from 1D:                  12.689    12.689   0.2% |
      Communicate from 2D:                  11.538    11.538   0.2% |
      Communicate to 1D:                    10.854    10.854   0.2% |
      Communicate to 2D:                    14.590    14.590   0.3% |
      FFT 1D:                               10.427    10.427   0.2% |
      FFT 2D:                               15.363    15.363   0.3% |
     XC 3D grid:                           311.942   311.942   6.0% |-|
     vbar:                                   1.346     1.346   0.0% |
  Orthonormalize:                           13.720     0.037   0.0% |
   calc_s_matrix:                            2.914     2.914   0.1% |
   inverse-cholesky:                         3.497     3.497   0.1% |
   projections:                              0.137     0.137   0.0% |
   rotate_psi_s:                             7.135     7.135   0.1% |
 Inner loop:                                11.438     1.405   0.0% |
  Energy and gradients:                      2.701     0.100   0.0% |
   Unitary gradients:                        0.204     0.204   0.0% |
   e/g grid calculations:                    2.396     0.132   0.0% |
    Apply hamiltonian:                       2.265     2.265   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   7.332     0.001   0.0% |
   Density:                                  0.483     0.000   0.0% |
    Atomic density matrices:                 0.046     0.046   0.0% |
    Mix:                                     0.337     0.337   0.0% |
    Multipole moments:                       0.025     0.025   0.0% |
    Pseudo density:                          0.075     0.075   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              6.848     0.004   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:                             0.157     0.157   0.0% |
    Hartree integrate/restrict:              0.204     0.204   0.0% |
    New Kinetic Energy:                      0.966     0.966   0.0% |
    Poisson:                                 1.079     0.040   0.0% |
     Communicate from 1D:                    0.163     0.163   0.0% |
     Communicate from 2D:                    0.145     0.145   0.0% |
     Communicate to 1D:                      0.144     0.144   0.0% |
     Communicate to 2D:                      0.189     0.189   0.0% |
     FFT 1D:                                 0.136     0.136   0.0% |
     FFT 2D:                                 0.263     0.263   0.0% |
    XC 3D grid:                              4.410     4.410   0.1% |
    vbar:                                    0.026     0.026   0.0% |
 Orthonormalize:                             1.097     0.000   0.0% |
  Orthonormalize:                            1.097     0.000   0.0% |
   calc_s_matrix:                            0.222     0.222   0.0% |
   inverse-cholesky:                         0.083     0.083   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.790     0.790   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      94.668    94.668   1.8% ||
-------------------------------------------------------------------
Total:                                              5180.247 100.0%

Memory usage: 5.67 GiB
Date: Wed Aug 16 17:16:59 2023
