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

User:   aes38@compute-52
Date:   Thu Aug 17 14:13:37 2023
Arch:   x86_64
Pid:    1104352
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/startfd/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: 16
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: 337.72 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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:
  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: 453.72 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 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
                         energy  eigst   dens
iter:   1 14:15:32   -27.335442  -0.33  -5.30c   -2.0000
iter:   2 14:16:29   -27.453264  -0.92  -5.55c   -2.0000
iter:   3 14:17:20   -27.466668  -0.87  -4.15c   -2.0000
iter:   4 14:18:19   -27.473239  -0.54  -5.31c   -2.0000
iter:   5 14:19:02   -27.471956  +0.17  -4.77c   -2.0000
iter:   6 14:19:44   -27.476568c -0.25  -4.81c   -2.0000
iter:   7 14:20:26   -27.479169  -1.28  -5.63c   -2.0000
iter:   8 14:21:08   -27.479553c -1.91  -5.55c   -2.0000
iter:   9 14:21:50   -27.479301c -0.99  -5.16c   -2.0000
iter:  10 14:22:32   -27.479477c -1.15  -5.77c   -2.0000
iter:  11 14:23:06   -27.479803c -2.63  -4.11c   -2.0000
iter:  12 14:23:47   -27.479821c -2.73  -5.22c   -2.0000
iter:  13 14:24:20   -27.479813c -2.28  -4.24c   -2.0000
iter:  14 14:24:53   -27.479792c -1.97  -4.41c   -2.0000
iter:  15 14:25:27   -27.479837c -3.49  -4.78c   -2.0000
iter:  16 14:26:00   -27.479839c -4.16  -5.09c   -2.0000
iter:  17 14:26:33   -27.479838c -3.52  -4.99c   -2.0000
iter:  18 14:27:08   -27.479838c -3.57  -4.97c   -2.0000
iter:  19 14:27:42   -27.479837c -3.26  -5.19c   -2.0000
iter:  20 14:28:15   -27.479840c -5.31  -5.49c   -2.0000
iter:  21 14:28:48   -27.479840c -6.30  -6.05c   -2.0000
iter:  22 14:29:22   -27.479840c -5.12  -5.44c   -2.0000
iter:  23 14:29:55   -27.479839c -4.06  -5.80c   -2.0000
iter:  24 14:30:29   -27.479840c -6.14  -6.00c   -2.0000
iter:  25 14:31:01   -27.479840c -6.80  -6.83c   -2.0000
iter:  26 14:31:34   -27.479840c -6.65  -6.27c   -2.0000
iter:  27 14:32:08   -27.479840c -6.27  -6.63c   -2.0000
iter:  28 14:32:42   -27.479840c -7.27  -7.09c   -2.0000
iter:  29 14:33:15   -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  14:33:27   -6.149946     1.5e+00
iter:   2  14:33:41   -6.169278     1.6e+00
iter:   3  14:33:57   -6.147395     1.1e+01
iter:   4  14:34:12   -6.167689     4.4e+00
iter:   5  14:34:27   -6.169348     1.7e+01
iter:   6  14:34:42   -6.164282     2.9e+01
iter:   7  14:34:57   -6.172522     8.4e+00
iter:   8  14:35:12   -6.175792     1.9e+00
iter:   9  14:35:28   -6.175466     4.6e+00
iter:  10  14:35:43   -6.169830     1.9e+01
iter:  11  14:35:58   -6.176759     1.1e+00
iter:  12  14:36:13   -6.177462     3.9e-01
iter:  13  14:36:28   -6.174819     8.9e+00
iter:  14  14:36:43   -6.175913     5.3e+00
iter:  15  14:36:58   -6.177764     4.3e-01
iter:  16  14:37:14   -6.178007     1.7e-01
iter:  17  14:37:29   -6.178043     2.1e-01
iter:  18  14:37:44   -6.176825     3.6e+00
iter:  19  14:37:59   -6.178086     8.1e-02
iter:  20  14:38:14   -6.178125     1.2e-02
iter:  21  14:38:29   -6.178079     1.5e-01
iter:  22  14:38:44   -6.177761     1.1e+00
iter:  23  14:39:00   -6.178060     1.2e-01
iter:  24  14:39:15   -6.178105     8.9e-03
iter:  25  14:39:30   -6.177986     2.4e-01
iter:  26  14:39:45   -6.177091     2.7e+00
iter:  27  14:39:59   -6.178059     7.6e-02
iter:  28  14:40:14   -6.178092     2.0e-03
iter:  29  14:40:29   -6.178031     1.7e-01
iter:  30  14:40:44   -6.178010     2.0e-01
iter:  31  14:40:59   -6.176502     4.6e+00
iter:  32  14:41:15   -6.178036     8.4e-02
iter:  33  14:41:30   -6.178071     9.0e-03
iter:  34  14:41:44   -6.177973     2.3e-01
iter:  35  14:41:59   -6.177871     4.6e-01
iter:  36  14:42:14   -6.177758     7.6e-01
iter:  37  14:42:29   -6.178012     7.1e-02
iter:  38  14:42:44   -6.177937     3.1e-01
iter:  39  14:42:59   -6.177880     2.8e-01
iter:  40  14:43:14   -6.174896     7.9e+00
iter:  41  14:43:29   -6.177716     5.0e-01
iter:  42  14:43:45   -6.177932     1.1e-01
iter:  43  14:44:00   -6.177671     7.0e-01
iter:  44  14:44:14   -6.177037     2.1e+00
iter:  45  14:44:30   -6.176089     2.7e+00
iter:  46  14:44:45   -6.176790     4.3e-01
iter:  47  14:45:00   -6.176176     2.2e+00
iter:  48  14:45:14   -6.174978     3.1e+00
iter:  49  14:45:30   -6.170230     1.2e+01
iter:  50  14:45:45   -6.168630     9.8e+00
iter:  51  14:46:00   -6.167632     6.7e+00
iter:  52  14:46:15   -6.163870     1.1e+01
iter:  53  14:46:30   -6.166281     3.8e+00
iter:  54  14:46:45   -6.167058     2.6e+00
iter:  55  14:47:00   -6.085679     2.4e+02
iter:  56  14:47:15   -6.166124     8.4e+00
iter:  57  14:47:30   -6.170105     1.5e+00
iter:  58  14:47:44   -6.170536     1.4e+00
iter:  59  14:47:59   -6.170478     3.5e+00
iter:  60  14:48:14   -6.170884     3.3e+00
iter:  61  14:48:28   -6.170655     4.0e+00
iter:  62  14:48:44   -6.169698     3.6e+00
iter:  63  14:48:58   -6.151647     5.2e+01
iter:  64  14:49:13   -6.169072     5.6e+00
iter:  65  14:49:28   -6.171300     2.5e-01
iter:  66  14:49:43   -6.169853     2.2e+00
iter:  67  14:49:58   -6.168315     4.0e+00
iter:  68  14:50:13   -6.127449     1.2e+02
iter:  69  14:50:28   -6.168672     3.6e-01
iter:  70  14:50:43   -6.169531     2.3e-01
iter:  71  14:50:58   -6.167647     5.5e+00
iter:  72  14:51:12   -6.169418     3.6e-01
iter:  73  14:51:27   -6.169538     2.1e-01
iter:  74  14:51:42   -6.166296     9.1e+00
iter:  75  14:51:57   -6.169394     1.6e-01
iter:  76  14:52:12   -6.169324     6.9e-01
iter:  77  14:52:27   -6.168573     2.9e+00
iter:  78  14:52:42   -6.165473     1.2e+01
iter:  79  14:52:57   -6.169420     3.1e-01
iter:  80  14:53:12   -6.169521     6.2e-02
iter:  81  14:53:27   -6.169085     9.3e-01
iter:  82  14:53:42   -6.168824     8.9e-01
iter:  83  14:53:56   -6.153744     3.6e+01
iter:  84  14:54:12   -6.168432     6.5e-01
iter:  85  14:54:26   -6.168778     1.3e-02
iter:  86  14:54:41   -6.168051     1.4e+00
iter:  87  14:54:56   -6.167120     3.2e+00
iter:  88  14:55:11   -6.165202     6.7e+00
iter:  89  14:55:25   -6.167729     3.2e-01
iter:  90  14:55:40   -6.167391     1.8e+00
iter:  91  14:55:55   -6.166740     2.6e+00
iter:  92  14:56:10   -6.154638     3.2e+01
iter:  93  14:56:25   -6.166515     1.3e+00
iter:  94  14:56:39   -6.167202     4.8e-01
iter:  95  14:56:55   -6.165885     3.7e+00
iter:  96  14:57:10   -6.164449     6.0e+00
iter:  97  14:57:25   -6.159115     1.8e+01
iter:  98  14:57:40   -6.165961     1.9e-01
iter:  99  14:57:55   -6.164835     6.4e+00
iter: 100  14:58:10   -6.164955     4.9e+00
iter: 101  14:58:25   -6.141313     5.8e+01
iter: 102  14:58:40   -6.163719     1.7e+00
iter: 103  14:58:55   -6.164854     1.9e+00
iter: 104  14:59:11   -6.163977     2.8e+00
iter: 105  14:59:25   -6.141851     6.1e+01
iter: 106  14:59:41   -6.160931     2.1e+00
iter: 107  14:59:56   -6.161578     4.3e-01
iter: 108  15:00:11   -6.158845     3.6e+00
iter: 109  15:00:26   -6.155455     4.5e+00
iter: 110  15:00:41   -6.124784     6.9e+01
iter: 111  15:00:56   -6.143970     5.7e+00
iter: 112  15:01:11   -6.148074     2.9e+00
iter: 113  15:01:26   -6.146698     1.6e+00
iter: 114  15:01:41   -6.136911     2.4e+00
iter: 115  15:01:56   -6.089471     1.1e+02
iter: 116  15:02:11   -6.127715     1.6e+00
iter: 117  15:02:26   -6.132883     8.9e-01
iter: 118  15:02:41   -6.131162     1.7e-01
iter: 119  15:02:56   -6.107764     3.4e+01
iter: 120  15:03:11   -6.112800     3.8e+00
iter: 121  15:03:26   -6.117830     4.8e-01
iter: 122  15:03:41   -6.118247     8.5e-01
iter: 123  15:03:56   -6.113278     4.5e+00
iter: 124  15:04:11   -6.106862     6.4e+00
iter: 125  15:04:26   -6.108669     5.6e-01
iter: 126  15:04:41   -6.106218     9.6e-01
iter: 127  15:04:55   -6.101018     1.1e+00
iter: 128  15:05:10   -6.081344     3.5e+01
iter: 129  15:05:25   -6.091756     9.4e-01
iter: 130  15:05:40   -6.092409     3.3e-01
iter: 131  15:05:55   -6.089596     3.7e+00
iter: 132  15:06:10   -6.086701     5.1e+00
iter: 133  15:06:25   -6.074415     2.7e+01
iter: 134  15:06:40   -6.082969     1.1e+00
iter: 135  15:06:55   -6.083758     1.8e-01
iter: 136  15:07:11   -6.082878     9.8e-01
iter: 137  15:07:25   -6.080520     1.2e+00
iter: 138  15:07:40   -6.066509     3.1e+01
iter: 139  15:07:55   -6.073980     2.6e+00
iter: 140  15:08:10   -6.073415     1.6e+00
iter: 141  15:08:25   -6.068634     5.1e+00
iter: 142  15:08:40   -6.050180     2.9e+01
iter: 143  15:08:55   -6.044308     7.9e+00
iter: 144  15:09:10   -6.042941     2.9e+00
iter: 145  15:09:25   -6.042853     3.0e+00
iter: 146  15:09:39   -6.018886     4.9e+01
iter: 147  15:09:54   -6.021065     5.4e+00
iter: 148  15:10:10   -6.024372     7.8e-01
iter: 149  15:10:24   -6.020852     1.3e+00
iter: 150  15:10:39   -6.009533     7.4e+00
iter: 151  15:10:54   -5.997569     7.3e+00
iter: 152  15:11:10   -5.967417     4.1e+01
iter: 153  15:11:25   -5.980798     1.7e+00
iter: 154  15:11:40   -5.981898     6.2e-01
iter: 155  15:11:55   -5.976040     3.1e+00
iter: 156  15:12:10   -5.970246     3.4e+00
iter: 157  15:12:25   -5.902002     1.7e+02
iter: 158  15:12:40   -5.963000     8.6e-01
iter: 159  15:12:55   -5.963821     1.0e-01
iter: 160  15:13:10   -5.958533     8.9e+00
iter: 161  15:13:25   -5.952980     4.7e+00
iter: 162  15:13:40   -5.925606     4.4e+01
iter: 163  15:13:55   -5.939467     4.3e-01
iter: 164  15:14:11   -5.934038     7.8e+00
iter: 165  15:14:26   -5.924644     9.1e+00
iter: 166  15:14:41   -5.891185     6.1e+01
iter: 167  15:14:56   -5.912499     9.2e-01
iter: 168  15:15:11   -5.914027     2.7e-01
iter: 169  15:15:25   -5.911556     1.8e+00
iter: 170  15:15:40   -5.906529     4.8e+00
iter: 171  15:15:56   -5.871948     7.5e+01
iter: 172  15:16:11   -5.898263     1.4e+00
iter: 173  15:16:26   -5.899116     1.1e-01
iter: 174  15:16:41   -5.895901     1.9e+00
iter: 175  15:16:56   -5.892417     7.7e-01
iter: 176  15:17:10   -5.857677     7.9e+01
iter: 177  15:17:25   -5.885046     1.4e+00
iter: 178  15:17:40   -5.885634     7.3e-02
iter: 179  15:17:55   -5.882189     2.7e+00
iter: 180  15:18:10   -5.879049     2.8e+00
iter: 181  15:18:25   -5.866633     2.1e+01
iter: 182  15:18:40   -5.872875     6.4e-01
iter: 183  15:18:55   -5.873396     7.3e-02
iter: 184  15:19:10   -5.871852     2.6e-01
iter: 185  15:19:25   -5.869994     6.7e-01
iter: 186  15:19:40   -5.851617     4.3e+01
iter: 187  15:19:55   -5.866622     6.6e-01
iter: 188  15:20:10   -5.866842     1.0e-01
iter: 189  15:20:25   -5.865367     5.0e-01
iter: 190  15:20:40   -5.864006     4.4e-01
iter: 191  15:20:54   -5.851906     2.3e+01
iter: 192  15:21:10   -5.860191     2.6e-01
iter: 193  15:21:24   -5.860396     3.3e-02
iter: 194  15:21:40   -5.858830     6.8e-01
iter: 195  15:21:54   -5.856715     1.5e+00
iter: 196  15:22:09   -5.853473     2.2e+00
iter: 197  15:22:24   -5.855069     5.3e-02
iter: 198  15:22:39   -5.855096     2.5e-02
iter: 199  15:22:54   -5.854066     2.1e-01
iter: 200  15:23:09   -5.852056     1.6e+00
iter: 201  15:23:24   -5.849954     7.4e-01
iter: 202  15:23:39   -5.850199     1.3e-02
iter: 203  15:23:54   -5.849642     2.2e-01
iter: 204  15:24:09   -5.848908     1.3e-01
iter: 205  15:24:23   -5.847354     4.7e-01
iter: 206  15:24:38   -5.847602     1.5e-02
iter: 207  15:24:54   -5.847525     3.5e-02
iter: 208  15:25:09   -5.847100     4.4e-02
iter: 209  15:25:24   -5.844925     3.6e+00
iter: 210  15:25:38   -5.845853     1.2e-01
iter: 211  15:25:54   -5.845713     3.0e-02
iter: 212  15:26:08   -5.845181     2.1e-01
iter: 213  15:26:24   -5.844579     3.1e-01
iter: 214  15:26:39   -5.843617     2.9e-01
iter: 215  15:26:54   -5.843897     1.6e-02
iter: 216  15:27:09   -5.843925     1.2e-02
iter: 217  15:27:24   -5.843646     4.9e-02
iter: 218  15:27:39   -5.843086     5.2e-01
iter: 219  15:27:54   -5.842804     1.3e-02
iter: 220  15:28:10   -5.842535     7.2e-03
iter: 221  15:28:25   -5.841773     1.6e-01
iter: 222  15:28:40   -5.841034     4.5e-01
iter: 223  15:28:55   -5.841370     2.0e-02
iter: 224  15:29:10   -5.841367     2.3e-03
iter: 225  15:29:25   -5.841194     2.8e-02
iter: 226  15:29:40   -5.840924     4.6e-02
iter: 227  15:29:55   -5.839629     1.7e+00
iter: 228  15:30:10   -5.840149     1.5e-02
iter: 229  15:30:25   -5.840096     6.1e-02
iter: 230  15:30:40   -5.839746     1.9e-01
iter: 231  15:30:55   -5.839322     1.6e-01
iter: 232  15:31:09   -5.839083     2.1e-02
iter: 233  15:31:24   -5.839029     6.4e-03
iter: 234  15:31:39   -5.838836     2.4e-02
iter: 235  15:31:54   -5.838091     1.1e+00
iter: 236  15:32:09   -5.838440     7.2e-02
iter: 237  15:32:24   -5.838392     8.4e-03
iter: 238  15:32:39   -5.838221     3.9e-02
iter: 239  15:32:55   -5.837996     6.4e-02
iter: 240  15:33:09   -5.837760     3.1e-02
iter: 241  15:33:24   -5.837775     5.8e-03
iter: 242  15:33:39   -5.837734     2.4e-02
iter: 243  15:33:54   -5.837619     1.8e-02
iter: 244  15:34:09   -5.837347     1.6e-01
iter: 245  15:34:24   -5.837327     3.2e-03
iter: 246  15:34:39   -5.837301     1.6e-03
iter: 247  15:34:54   -5.837215     1.5e-02
iter: 248  15:35:09   -5.837031     1.6e-01
iter: 249  15:35:24   -5.837034     6.8e-03
iter: 250  15:35:38   -5.836985     5.3e-03
iter: 251  15:35:54   -5.836924     1.5e-02
iter: 252  15:36:09   -5.836775     4.7e-02
iter: 253  15:36:24   -5.836695     2.3e-02
iter: 254  15:36:39   -5.836696     5.4e-04
iter: 255  15:36:54   -5.836674     3.2e-03
iter: 256  15:37:09   -5.836624     2.0e-03
iter: 257  15:37:24   -5.836411     3.4e-01
iter: 258  15:37:39   -5.836532     4.7e-03
iter: 259  15:37:54   -5.836528     3.0e-04

Unoccupied orbitals converged after 259 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     -0.08169    0.00000
    9      0.18329    0.00000      0.02608    0.00000
   10      0.43030    0.00000      0.10570    0.00000
   11      0.58710    0.00000      0.49288    0.00000
   12      0.63653    0.00000      0.57314    0.00000
   13      0.72043    0.00000      0.57397    0.00000
   14      0.74945    0.00000      0.62697    0.00000
   15      0.77280    0.00000      0.67980    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.431     0.431   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.656     0.002   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:                                0.145     0.145   0.0% |
 Hartree integrate/restrict:                 0.168     0.168   0.0% |
 Poisson:                                    0.877     0.050   0.0% |
  Communicate from 1D:                       0.129     0.129   0.0% |
  Communicate from 2D:                       0.118     0.118   0.0% |
  Communicate to 1D:                         0.100     0.100   0.0% |
  Communicate to 2D:                         0.214     0.214   0.0% |
  FFT 1D:                                    0.103     0.103   0.0% |
  FFT 2D:                                    0.162     0.162   0.0% |
 XC 3D grid:                                 3.456     3.456   0.1% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5050.115     5.461   0.1% |
 Apply hamiltonian:                          1.996     1.996   0.0% |
 Direct Minimisation step:                5033.519   373.460   7.4% |--|
  Get Search Direction:                   3647.208  3647.208  71.8% |----------------------------|
  Gradient unoccupied orbitals:            533.403   135.356   2.7% ||
   Apply hamiltonian:                      317.005   317.005   6.2% |-|
   Orthonormalize:                          81.042     0.150   0.0% |
    calc_s_matrix:                          16.625    16.625   0.3% |
    inverse-cholesky:                       26.061    26.061   0.5% |
    projections:                             0.084     0.084   0.0% |
    rotate_psi_s:                           38.122    38.122   0.8% |
  Inner loop:                              470.197    33.546   0.7% |
   Energy and gradients:                   119.061     1.417   0.0% |
    Unitary gradients:                      13.372    13.372   0.3% |
    e/g grid calculations:                 104.272     3.024   0.1% |
     Apply hamiltonian:                    101.248   101.248   2.0% ||
   Unitary matrix:                           0.038     0.038   0.0% |
   Update Kohn-Sham energy:                317.552     0.003   0.0% |
    Density:                                24.330     0.002   0.0% |
     Atomic density matrices:                3.302     3.302   0.1% |
     Mix:                                   17.005    17.005   0.3% |
     Multipole moments:                      1.493     1.493   0.0% |
     Pseudo density:                         2.528     2.527   0.0% |
      Symmetrize density:                    0.001     0.001   0.0% |
    Hamiltonian:                           293.220     0.208   0.0% |
     Atomic:                                 0.031     0.031   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.063     0.063   0.0% |
     Communicate:                            7.636     7.636   0.2% |
     Hartree integrate/restrict:             8.324     8.324   0.2% |
     New Kinetic Energy:                    40.838    40.838   0.8% |
     Poisson:                               48.421     2.529   0.0% |
      Communicate from 1D:                   7.512     7.512   0.1% |
      Communicate from 2D:                   7.591     7.591   0.1% |
      Communicate to 1D:                     6.946     6.946   0.1% |
      Communicate to 2D:                    10.158    10.158   0.2% |
      FFT 1D:                                5.592     5.592   0.1% |
      FFT 2D:                                8.093     8.093   0.2% |
     XC 3D grid:                           187.243   187.243   3.7% ||
     vbar:                                   0.457     0.457   0.0% |
  Orthonormalize:                            9.251     0.023   0.0% |
   calc_s_matrix:                            1.779     1.779   0.0% |
   inverse-cholesky:                         3.218     3.218   0.1% |
   projections:                              0.004     0.004   0.0% |
   rotate_psi_s:                             4.227     4.227   0.1% |
 Inner loop:                                 8.753     0.835   0.0% |
  Energy and gradients:                      2.164     0.013   0.0% |
   Unitary gradients:                        0.266     0.266   0.0% |
   e/g grid calculations:                    1.885     0.050   0.0% |
    Apply hamiltonian:                       1.835     1.835   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   5.753     0.000   0.0% |
   Density:                                  0.429     0.000   0.0% |
    Atomic density matrices:                 0.028     0.028   0.0% |
    Mix:                                     0.339     0.339   0.0% |
    Multipole moments:                       0.034     0.034   0.0% |
    Pseudo density:                          0.027     0.027   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              5.324     0.002   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:                             0.158     0.158   0.0% |
    Hartree integrate/restrict:              0.182     0.182   0.0% |
    New Kinetic Energy:                      0.779     0.779   0.0% |
    Poisson:                                 0.862     0.054   0.0% |
     Communicate from 1D:                    0.155     0.155   0.0% |
     Communicate from 2D:                    0.089     0.089   0.0% |
     Communicate to 1D:                      0.119     0.119   0.0% |
     Communicate to 2D:                      0.162     0.162   0.0% |
     FFT 1D:                                 0.118     0.118   0.0% |
     FFT 2D:                                 0.165     0.165   0.0% |
    XC 3D grid:                              3.335     3.335   0.1% |
    vbar:                                    0.005     0.005   0.0% |
 Orthonormalize:                             0.386     0.000   0.0% |
  Orthonormalize:                            0.386     0.000   0.0% |
   calc_s_matrix:                            0.050     0.050   0.0% |
   inverse-cholesky:                         0.125     0.125   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.210     0.210   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      21.557    21.557   0.4% |
-------------------------------------------------------------------
Total:                                              5076.760 100.0%

Memory usage: 2.02 GiB
Date: Thu Aug 17 15:38:14 2023
