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

User:   aes38@compute-52
Date:   Wed Aug 23 07:31:11 2023
Arch:   x86_64
Pid:    1206485
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicreal/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 /users/home/aes38/Rydberg/new/ethylene/Real/firstext/triplet.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: 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: 337.19 MiB
  Calculator: 126.64 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: 46.93 MiB
      Arrays psit_nG: 40.56 MiB
      Eigensolver: 6.34 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': 'PZ-SIC'},
                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: PM,
                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: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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.)

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: PZ-SIC
       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: 337.19 MiB
  Calculator: 126.64 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: 46.93 MiB
      Arrays psit_nG: 40.56 MiB
      Eigensolver: 6.34 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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 07:43:53   -23.747940  -0.09  -5.25c   -2.0000
iter:   2 07:47:42   -23.850364  -0.88  -5.49c   -2.0000
iter:   3 08:02:35   -24.029288  -0.12  -6.25c   -2.0000
iter:   4 08:06:37   -24.027792  +0.07  -4.95c   -2.0000
iter:   5 08:12:22   -24.044943  -0.07  -5.33c   -2.0000
iter:   6 08:18:51   -24.068652  +0.08  -5.37c   -2.0000
iter:   7 08:24:40   -24.118488  +0.02  -6.22c   -2.0000
iter:   8 08:29:05   -24.095237  +0.91  -4.88c   -2.0000
iter:   9 08:33:09   -24.131485  -0.25  -3.86    -2.0000
iter:  10 08:36:28   -24.134217  -0.77  -5.60c   -2.0000
iter:  11 08:40:05   -24.135711c -1.69  -5.64c   -2.0000
iter:  12 08:43:23   -24.134234c -0.37  -5.43c   -2.0000
iter:  13 08:46:16   -24.136009c -1.72  -5.60c   -2.0000
iter:  14 08:47:53   -24.136105c -2.79  -5.65c   -2.0000
iter:  15 08:49:14   -24.136123c -3.07  -5.30c   -2.0000
iter:  16 08:50:33   -24.136078c -1.91  -5.30c   -2.0000
iter:  17 08:51:17   -24.136130c -3.65  -4.57c   -2.0000
iter:  18 08:52:01   -24.136131c -4.80  -5.20c   -2.0000
iter:  19 08:52:45   -24.136131c -4.50  -5.14c   -2.0000
iter:  20 08:53:29   -24.136131c -4.60  -5.26c   -2.0000
iter:  21 08:54:12   -24.136131c -4.08  -5.35c   -2.0000
iter:  22 08:54:57   -24.136131c -5.70  -5.73c   -2.0000
iter:  23 08:55:41   -24.136131c -6.49  -6.13c   -2.0000
iter:  24 08:56:23   -24.136131c -5.34  -5.75c   -2.0000
iter:  25 08:57:07   -24.136131c -5.25  -5.94c   -2.0000
iter:  26 08:57:50   -24.136131c -4.21  -5.53c   -2.0000
iter:  27 08:58:34   -24.136131c -6.39  -5.81c   -2.0000
iter:  28 08:59:17   -24.136131c -6.35  -6.20c   -2.0000
iter:  29 09:00:01   -24.136131c -5.57  -5.72c   -2.0000
iter:  30 09:00:44   -24.136131c -4.74  -5.74c   -2.0000
iter:  31 09:01:27   -24.136131c -6.17  -6.12c   -2.0000
iter:  32 09:02:11   -24.136131c -7.10  -6.36c   -2.0000
iter:  33 09:02:54   -24.136131c -6.36  -6.29c   -2.0000
iter:  34 09:03:38   -24.136131c -5.69  -6.37c   -2.0000
iter:  35 09:04:22   -24.136131c -6.70  -6.41c   -2.0000
iter:  36 09:05:06   -24.136131c -7.23  -6.48c   -2.0000
iter:  37 09:05:49   -24.136131c -6.90  -6.14c   -2.0000
iter:  38 09:06:32   -24.136131c -5.54  -6.13c   -2.0000
iter:  39 09:07:16   -24.136131c -6.55  -6.48c   -2.0000
iter:  40 09:07:59   -24.136131c -7.44c -6.66c   -2.0000

Occupied states converged after 184 KS and 323 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  09:08:05   -6.013420     5.9e-02
iter:   2  09:08:11   -6.015125     2.2e-02
iter:   3  09:08:18   -6.015175     2.6e-01
iter:   4  09:08:25   -6.014997     7.5e-01
iter:   5  09:08:32   -6.012008     9.3e+00
iter:   6  09:08:39   -6.015255     1.2e-01
iter:   7  09:08:47   -6.015245     5.1e-01
iter:   8  09:08:54   -6.015031     1.3e+00
iter:   9  09:09:01   -6.015105     9.6e-01
iter:  10  09:09:09   -6.012267     8.7e+00
iter:  11  09:09:16   -6.015372     1.1e-01
iter:  12  09:09:23   -6.015443     1.2e-02
iter:  13  09:09:30   -6.015435     2.1e-01
iter:  14  09:09:38   -6.015204     8.7e-01
iter:  15  09:09:45   -6.015478     5.2e-02
iter:  16  09:09:52   -6.015499     1.6e-02
iter:  17  09:09:59   -6.015487     6.8e-02
iter:  18  09:10:07   -6.015289     6.6e-01
iter:  19  09:10:14   -6.015501     4.6e-02
iter:  20  09:10:21   -6.015520     1.9e-03
iter:  21  09:10:29   -6.015511     3.2e-02
iter:  22  09:10:36   -6.015506     4.6e-02
iter:  23  09:10:44   -6.015158     1.1e+00
iter:  24  09:10:51   -6.015516     1.1e-02
iter:  25  09:10:58   -6.015523     1.3e-03
iter:  26  09:11:04   -6.015514     3.7e-02
iter:  27  09:11:12   -6.015508     4.9e-02
iter:  28  09:11:19   -6.015309     5.6e-01
iter:  29  09:11:26   -6.015519     5.6e-03
iter:  30  09:11:34   -6.015523     7.6e-04
iter:  31  09:11:41   -6.015519     2.1e-02
iter:  32  09:11:49   -6.015509     4.6e-02
iter:  33  09:11:56   -6.015389     3.7e-01
iter:  34  09:12:03   -6.015522     1.9e-03
iter:  35  09:12:11   -6.015522     6.6e-03
iter:  36  09:12:18   -6.015517     2.4e-02
iter:  37  09:12:26   -6.015474     1.4e-01
iter:  38  09:12:33   -6.015520     3.9e-03
iter:  39  09:12:40   -6.015521     3.0e-03
iter:  40  09:12:47   -6.015505     4.5e-02
iter:  41  09:12:55   -6.015491     8.1e-02
iter:  42  09:13:02   -6.015512     2.6e-02
iter:  43  09:13:09   -6.015519     8.4e-03
iter:  44  09:13:16   -6.015516     1.8e-02
iter:  45  09:13:24   -6.015516     1.0e-02
iter:  46  09:13:31   -6.015491     7.7e-02
iter:  47  09:13:39   -6.015436     2.1e-01
iter:  48  09:13:46   -6.015504     2.8e-02
iter:  49  09:13:53   -6.015508     1.9e-02
iter:  50  09:14:01   -6.015490     6.2e-02
iter:  51  09:14:08   -6.015400     3.0e-01
iter:  52  09:14:16   -6.015504     2.0e-02
iter:  53  09:14:23   -6.015510     6.9e-03
iter:  54  09:14:30   -6.015500     3.5e-02
iter:  55  09:14:37   -6.015491     6.6e-02
iter:  56  09:14:45   -6.015443     1.7e-01
iter:  57  09:14:51   -6.015505     1.1e-02
iter:  58  09:14:58   -6.015496     4.2e-02
iter:  59  09:15:05   -6.015498     3.8e-02
iter:  60  09:15:13   -6.014960     1.5e+00
iter:  61  09:15:20   -6.015489     5.1e-02
iter:  62  09:15:28   -6.015510     9.9e-04
iter:  63  09:15:36   -6.015454     1.5e-01
iter:  64  09:15:44   -6.015428     2.1e-01
iter:  65  09:15:51   -6.015362     3.9e-01
iter:  66  09:15:59   -6.015431     1.1e-01
iter:  67  09:16:07   -6.015470     2.6e-02
iter:  68  09:16:14   -6.015438     1.1e-01
iter:  69  09:16:21   -6.014508     2.5e+00
iter:  70  09:16:28   -6.015212     5.9e-01
iter:  71  09:16:36   -6.015270     3.5e-01
iter:  72  09:16:44   -6.015183     5.5e-01
iter:  73  09:16:51   -6.012942     6.1e+00
iter:  74  09:16:58   -6.014480     2.2e+00
iter:  75  09:17:05   -6.014734     1.5e+00
iter:  76  09:17:13   -6.015037     5.2e-01
iter:  77  09:17:20   -6.006315     2.3e+01
iter:  78  09:17:27   -6.014685     1.7e+00
iter:  79  09:17:35   -6.015306     1.6e-01
iter:  80  09:17:43   -6.015072     8.6e-01
iter:  81  09:17:50   -6.014743     1.9e+00
iter:  82  09:17:58   -6.013247     5.6e+00
iter:  83  09:18:05   -6.015333     5.3e-02
iter:  84  09:18:12   -6.015258     3.6e-01
iter:  85  09:18:20   -6.015128     8.4e-01
iter:  86  09:18:27   -6.012444     7.9e+00
iter:  87  09:18:34   -6.015077     8.2e-01
iter:  88  09:18:41   -6.015274     3.2e-01
iter:  89  09:18:49   -6.014943     1.2e+00
iter:  90  09:18:55   -6.013973     3.8e+00
iter:  91  09:19:03   -6.014504     2.3e+00
iter:  92  09:19:10   -6.015321     1.4e-01
iter:  93  09:19:18   -6.015295     3.2e-01
iter:  94  09:19:25   -6.015288     3.4e-01
iter:  95  09:19:32   -6.011109     1.1e+01
iter:  96  09:19:39   -6.015035     7.4e-01
iter:  97  09:19:46   -6.015315     5.8e-02
iter:  98  09:19:52   -6.014882     1.2e+00
iter:  99  09:19:59   -6.014659     1.7e+00
iter: 100  09:20:07   -6.006912     2.4e+01
iter: 101  09:20:14   -6.014820     7.1e-01
iter: 102  09:20:22   -6.015151     3.3e-02
iter: 103  09:20:29   -6.015046     3.6e-01
iter: 104  09:20:36   -6.014871     5.8e-01
iter: 105  09:20:44   -6.005487     2.7e+01
iter: 106  09:20:50   -6.014689     5.7e-01
iter: 107  09:20:58   -6.014958     1.3e-02
iter: 108  09:21:06   -6.014864     3.0e-01
iter: 109  09:21:13   -6.014745     4.6e-01
iter: 110  09:21:20   -6.012932     5.0e+00
iter: 111  09:21:27   -6.014709     3.5e-02
iter: 112  09:21:35   -6.014725     8.0e-02
iter: 113  09:21:42   -6.014482     6.3e-01
iter: 114  09:21:50   -6.014015     1.5e+00
iter: 115  09:21:57   -6.011578     7.4e+00
iter: 116  09:22:04   -6.014290     6.9e-02
iter: 117  09:22:12   -6.014360     6.7e-02
iter: 118  09:22:19   -6.014277     2.9e-01
iter: 119  09:22:26   -6.014062     7.0e-01
iter: 120  09:22:33   -6.013279     2.5e+00
iter: 121  09:22:41   -6.014181     3.1e-02
iter: 122  09:22:48   -6.014195     2.3e-02
iter: 123  09:22:56   -6.014080     2.8e-01
iter: 124  09:23:03   -6.013965     4.0e-01
iter: 125  09:23:11   -6.011928     5.8e+00
iter: 126  09:23:18   -6.013937     5.2e-02
iter: 127  09:23:26   -6.013966     4.7e-03
iter: 128  09:23:33   -6.013912     9.9e-02
iter: 129  09:23:41   -6.013851     1.3e-01
iter: 130  09:23:48   -6.012021     4.9e+00
iter: 131  09:23:56   -6.013735     7.5e-02
iter: 132  09:24:03   -6.013770     3.7e-03
iter: 133  09:24:10   -6.013694     1.2e-01
iter: 134  09:24:17   -6.013616     2.0e-01
iter: 135  09:24:25   -6.012925     1.8e+00
iter: 136  09:24:32   -6.013577     6.6e-03
iter: 137  09:24:39   -6.013557     9.4e-02
iter: 138  09:24:47   -6.013469     2.5e-01
iter: 139  09:24:55   -6.013183     9.0e-01
iter: 140  09:25:02   -6.013384     5.6e-02
iter: 141  09:25:10   -6.013414     1.6e-02
iter: 142  09:25:17   -6.013375     8.7e-02
iter: 143  09:25:24   -6.013239     3.7e-01
iter: 144  09:25:31   -6.013313     8.0e-02
iter: 145  09:25:39   -6.013274     1.9e-02
iter: 146  09:25:46   -6.013197     1.7e-01
iter: 147  09:25:54   -6.013210     7.9e-02
iter: 148  09:26:01   -6.013048     4.1e-01
iter: 149  09:26:09   -6.012961     5.1e-01
iter: 150  09:26:16   -6.013101     1.4e-01
iter: 151  09:26:24   -6.013054     2.6e-01
iter: 152  09:26:31   -6.012997     3.2e-01
iter: 153  09:26:38   -6.012448     1.5e+00
iter: 154  09:26:46   -6.012665     6.5e-01
iter: 155  09:26:53   -6.012570     5.8e-01
iter: 156  09:27:00   -6.012489     2.2e-01
iter: 157  09:27:07   -6.012098     8.6e-01
iter: 158  09:27:15   -6.011802     1.1e+00
iter: 159  09:27:23   -6.007804     1.0e+01
iter: 160  09:27:30   -6.011534     3.6e-01
iter: 161  09:27:38   -6.011657     4.9e-01
iter: 162  09:27:46   -6.011080     1.7e+00
iter: 163  09:27:53   -6.007112     1.2e+01
iter: 164  09:28:01   -6.011266     2.5e-01
iter: 165  09:28:08   -6.011347     5.2e-02
iter: 166  09:28:16   -6.011011     6.2e-01
iter: 167  09:28:24   -6.009351     4.3e+00
iter: 168  09:28:31   -6.010513     4.3e-01
iter: 169  09:28:38   -6.010574     1.8e-01
iter: 170  09:28:45   -6.009934     1.6e+00
iter: 171  09:28:53   -6.010461     2.2e-01
iter: 172  09:29:00   -6.010416     4.8e-01
iter: 173  09:29:08   -6.009647     3.0e+00
iter: 174  09:29:15   -6.009980     2.1e+00
iter: 175  09:29:23   -6.010597     2.4e-01
iter: 176  09:29:30   -6.010326     8.9e-01
iter: 177  09:29:37   -6.010064     1.4e+00
iter: 178  09:29:45   -6.009423     2.7e+00
iter: 179  09:29:53   -6.010193     7.1e-02
iter: 180  09:30:00   -6.010209     1.1e-01
iter: 181  09:30:08   -6.009436     2.1e+00
iter: 182  09:30:15   -6.010044     1.7e-01
iter: 183  09:30:23   -6.010031     1.4e-01
iter: 184  09:30:31   -6.007836     6.0e+00
iter: 185  09:30:39   -6.009607     5.4e-01
iter: 186  09:30:46   -6.009806     7.1e-02
iter: 187  09:30:54   -6.009794     1.1e-01
iter: 188  09:31:02   -6.009739     1.3e-01
iter: 189  09:31:09   -6.009654     2.3e-01
iter: 190  09:31:17   -6.009685     5.0e-02
iter: 191  09:31:24   -6.009406     6.7e-01
iter: 192  09:31:31   -6.009497     3.7e-01
iter: 193  09:31:39   -6.009628     3.9e-02
iter: 194  09:31:47   -6.009643     2.0e-02
iter: 195  09:31:54   -6.009624     8.5e-02
iter: 196  09:32:02   -6.009285     1.0e+00
iter: 197  09:32:10   -6.009534     2.2e-01
iter: 198  09:32:17   -6.009555     2.1e-02
iter: 199  09:32:24   -6.009482     8.3e-02
iter: 200  09:32:31   -6.008420     3.0e+00
iter: 201  09:32:39   -6.009365     1.7e-01
iter: 202  09:32:46   -6.009419     6.7e-04
iter: 203  09:32:54   -6.009396     2.7e-02
iter: 204  09:33:02   -6.009388     2.2e-02
iter: 205  09:33:09   -6.009269     2.7e-01
iter: 206  09:33:17   -6.009353     7.2e-03
iter: 207  09:33:25   -6.009356     8.8e-04
iter: 208  09:33:33   -6.009345     9.2e-03
iter: 209  09:33:40   -6.009252     2.6e-01
iter: 210  09:33:47   -6.009334     9.2e-03
iter: 211  09:33:55   -6.009335     1.4e-03
iter: 212  09:34:03   -6.009331     6.4e-03
iter: 213  09:34:10   -6.009318     3.1e-02
iter: 214  09:34:17   -6.009326     4.4e-03
iter: 215  09:34:25   -6.009326     8.4e-04
iter: 216  09:34:32   -6.009322     3.4e-03
iter: 217  09:34:40   -6.009300     5.9e-02
iter: 218  09:34:47   -6.009314     5.4e-03
iter: 219  09:34:54   -6.009316     5.8e-04
iter: 220  09:35:02   -6.009315     2.0e-03
iter: 221  09:35:09   -6.009313     1.7e-03
iter: 222  09:35:17   -6.009283     8.1e-02
iter: 223  09:35:24   -6.009312     9.3e-04
iter: 224  09:35:32   -6.009312     1.6e-05

Unoccupied orbitals converged after 224 iterations

Converged after 40 iterations.

Dipole moment: (0.039235, 0.000000, -0.000000) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.310920)
   1 C  ( 0.000000,  0.000000, -0.310920)
   2 H  ( 0.000000,  0.000000,  0.011071)
   3 H  ( 0.000000,  0.000000,  0.011071)
   4 H  ( 0.000000,  0.000000,  0.011071)
   5 H  ( 0.000000,  0.000000,  0.011072)

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

Kinetic:        +34.003872
Potential:      -31.929754
External:        +0.000000
XC:             -29.343970
Entropy (-ST):   +0.000000
Local:           +0.087282
SIC:             +3.046438
--------------------------
Free energy:    -24.136131
Extrapolated:   -24.136131

Spin contamination: 0.087350 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.19910    1.00000    -27.08810    1.00000
    1    -20.61314    1.00000    -21.26042    1.00000
    2    -18.09102    1.00000    -18.08119    1.00000
    3    -16.92032    1.00000    -16.88152    1.00000
    4    -14.88579    1.00000    -14.75726    1.00000
    5     -5.59498    0.00000    -13.60705    1.00000
    6     -0.14596    0.00000     -7.03655    1.00000
    7      0.09438    0.00000     -0.42458    0.00000
    8      0.22604    0.00000      0.04469    0.00000
    9      0.24980    0.00000      0.12076    0.00000
   10      0.47247    0.00000      0.23142    0.00000
   11      0.63517    0.00000      0.54348    0.00000
   12      0.66169    0.00000      0.61813    0.00000
   13      0.74382    0.00000      0.65972    0.00000
   14      0.78401    0.00000      0.67759    0.00000
   15      0.80490    0.00000      0.73127    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    0    -22.37717    1.00000    0    -21.53204    1.00000
    2    -18.58305    1.00000    6    -18.12245    1.00000
    1    -18.58305    1.00000    5    -18.12243    1.00000
    4    -18.58305    1.00000    2    -18.12243    1.00000
    3    -18.58305    1.00000    3    -18.12238    1.00000
    5     -5.59329    0.00000    4    -12.34519    1.00000
    6     -0.11702    0.00000    1    -12.34516    1.00000
    7      0.11306    0.00000    7     -0.41602    0.00000
    8      0.32868    0.00000    8      0.04675    0.00000
   15      0.43863    0.00000    9      0.12102    0.00000
    9      0.45215    0.00000   10      0.23153    0.00000
   10      0.47237    0.00000   11      0.53761    0.00000
   11      0.63351    0.00000   12      0.61813    0.00000
   12      0.66169    0.00000   13      0.65936    0.00000
   13      0.74275    0.00000   15      0.67565    0.00000
   14      0.79880    0.00000   14      0.72845    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.603081 -10.822749  -0.219668    1.000  1.000
band:   1    9.568370  -9.689803  -0.121434    1.000  1.000
band:   2    9.568369  -9.689803  -0.121434    1.000  1.000
band:   3    9.568369  -9.689803  -0.121434    1.000  1.000
band:   4    9.568369  -9.689803  -0.121434    1.000  1.000
---------------------------------------------------------
Total       48.876559 -49.581962  -0.705403


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.058639 -10.366962  -0.308323    1.000  1.000
band:   1    8.070655  -8.653545  -0.582890    1.000  1.000
band:   2    9.262936  -9.479670  -0.216733    1.000  1.000
band:   3    9.262922  -9.479659  -0.216737    1.000  1.000
band:   4    8.070662  -8.653549  -0.582887    1.000  1.000
band:   5    9.262940  -9.479672  -0.216732    1.000  1.000
band:   6    9.262944  -9.479675  -0.216731    1.000  1.000
---------------------------------------------------------
Total       63.251698 -65.592732  -2.341035


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.284     0.284   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.194     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:                                0.093     0.093   0.0% |
 Hartree integrate/restrict:                 0.153     0.153   0.0% |
 Poisson:                                    0.657     0.038   0.0% |
  Communicate from 1D:                       0.151     0.151   0.0% |
  Communicate from 2D:                       0.119     0.119   0.0% |
  Communicate to 1D:                         0.070     0.070   0.0% |
  Communicate to 2D:                         0.137     0.137   0.0% |
  FFT 1D:                                    0.085     0.085   0.0% |
  FFT 2D:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 2.263     2.263   0.0% |
 vbar:                                       0.023     0.023   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                7464.101     3.728   0.0% |
 Apply hamiltonian:                          1.036     1.036   0.0% |
 Direct Minimisation step:                7389.649   190.358   2.5% ||
  Get Search Direction:                   1670.600  1670.600  22.2% |--------|
  Gradient unoccupied orbitals:            220.607    47.925   0.6% |
   Apply hamiltonian:                      144.764   144.764   1.9% ||
   Orthonormalize:                          27.918     0.070   0.0% |
    calc_s_matrix:                           3.645     3.645   0.0% |
    inverse-cholesky:                       14.658    14.658   0.2% |
    projections:                             0.043     0.043   0.0% |
    rotate_psi_s:                            9.501     9.501   0.1% |
  Inner loop:                             5302.737    36.307   0.5% |
   Density:                                  0.753     0.000   0.0% |
    Atomic density matrices:                 0.189     0.189   0.0% |
    Mix:                                     0.485     0.485   0.0% |
    Multipole moments:                       0.026     0.026   0.0% |
    Pseudo density:                          0.054     0.053   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  4575.968     4.722   0.1% |
    KS e/g grid calculations:              191.611     2.362   0.0% |
     Apply hamiltonian:                    189.249   189.249   2.5% ||
    SIC e/g grid calculations:            4359.385     7.669   0.1% |
     Get Pseudo Potential:                3700.623  3700.623  49.3% |-------------------|
     PAW:                                  651.093   651.093   8.7% |--|
    Unitary gradients:                      20.250    20.250   0.3% |
   Hamiltonian:                              7.253     0.004   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.283     0.283   0.0% |
    Hartree integrate/restrict:              0.266     0.266   0.0% |
    New Kinetic Energy:                      0.873     0.873   0.0% |
    Poisson:                                 1.224     0.074   0.0% |
     Communicate from 1D:                    0.233     0.233   0.0% |
     Communicate from 2D:                    0.199     0.199   0.0% |
     Communicate to 1D:                      0.184     0.184   0.0% |
     Communicate to 2D:                      0.268     0.268   0.0% |
     FFT 1D:                                 0.105     0.105   0.0% |
     FFT 2D:                                 0.161     0.161   0.0% |
    XC 3D grid:                              4.575     4.575   0.1% |
    vbar:                                    0.026     0.026   0.0% |
   Unitary matrix:                           0.149     0.149   0.0% |
   Update Kohn-Sham energy:                682.307     0.009   0.0% |
    Density:                                54.027     0.005   0.0% |
     Atomic density matrices:                8.522     8.522   0.1% |
     Mix:                                   39.304    39.304   0.5% |
     Multipole moments:                      2.340     2.340   0.0% |
     Pseudo density:                         3.856     3.851   0.1% |
      Symmetrize density:                    0.005     0.005   0.0% |
    Hamiltonian:                           628.270     0.584   0.0% |
     Atomic:                                 0.125     0.124   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.074     0.074   0.0% |
     Communicate:                           24.839    24.839   0.3% |
     Hartree integrate/restrict:            20.168    20.168   0.3% |
     New Kinetic Energy:                    77.509    77.509   1.0% |
     Poisson:                              103.381     5.321   0.1% |
      Communicate from 1D:                  18.593    18.593   0.2% |
      Communicate from 2D:                  20.493    20.493   0.3% |
      Communicate to 1D:                    13.518    13.518   0.2% |
      Communicate to 2D:                    20.993    20.993   0.3% |
      FFT 1D:                                9.442     9.442   0.1% |
      FFT 2D:                               15.021    15.021   0.2% |
     XC 3D grid:                           399.880   399.880   5.3% |-|
     vbar:                                   1.710     1.710   0.0% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                            5.347     0.027   0.0% |
   calc_s_matrix:                            0.669     0.669   0.0% |
   inverse-cholesky:                         2.889     2.889   0.0% |
   projections:                              0.006     0.006   0.0% |
   rotate_psi_s:                             1.757     1.757   0.0% |
 Initial Localization:                      23.572    23.572   0.3% |
 Inner loop:                                32.197     0.514   0.0% |
  Energy and gradients:                     27.972     0.020   0.0% |
   KS e/g grid calculations:                 1.095     0.007   0.0% |
    Apply hamiltonian:                       1.088     1.088   0.0% |
   SIC e/g grid calculations:               26.756     0.050   0.0% |
    Get Pseudo Potential:                   22.646    22.646   0.3% |
    PAW:                                     4.060     4.060   0.1% |
   Unitary gradients:                        0.101     0.101   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   3.710     0.000   0.0% |
   Density:                                  0.372     0.000   0.0% |
    Atomic density matrices:                 0.080     0.080   0.0% |
    Mix:                                     0.257     0.257   0.0% |
    Multipole moments:                       0.019     0.019   0.0% |
    Pseudo density:                          0.017     0.017   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.338     0.003   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:                             0.119     0.119   0.0% |
    Hartree integrate/restrict:              0.125     0.125   0.0% |
    New Kinetic Energy:                      0.427     0.427   0.0% |
    Poisson:                                 0.597     0.032   0.0% |
     Communicate from 1D:                    0.110     0.110   0.0% |
     Communicate from 2D:                    0.108     0.108   0.0% |
     Communicate to 1D:                      0.078     0.078   0.0% |
     Communicate to 2D:                      0.159     0.159   0.0% |
     FFT 1D:                                 0.033     0.033   0.0% |
     FFT 2D:                                 0.077     0.077   0.0% |
    XC 3D grid:                              2.058     2.058   0.0% |
    vbar:                                    0.009     0.009   0.0% |
 Orthonormalize:                             0.129     0.000   0.0% |
  Orthonormalize:                            0.129     0.000   0.0% |
   calc_s_matrix:                            0.029     0.029   0.0% |
   inverse-cholesky:                         0.072     0.072   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.027     0.027   0.0% |
 SIC e/g grid calculations:                 13.791     0.047   0.0% |
  Get Pseudo Potential:                     11.788    11.788   0.2% |
  PAW:                                       1.957     1.957   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      43.545    43.545   0.6% |
-------------------------------------------------------------------
Total:                                              7511.125 100.0%

Memory usage: 1.27 GiB
Date: Wed Aug 23 09:36:22 2023
