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

User:   aes38@compute-53
Date:   Wed Aug 23 07:31:13 2023
Arch:   x86_64
Pid:    466733
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicreal/seventhext
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/seventhext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  eigensolver: {blocksize: 1,
                converge_unocc: 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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 337.42 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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: 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: 337.42 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 07:39:14   -20.178588  -0.07  -4.65c   -2.0000
iter:   2 07:40:59   -20.293621  -0.82  -4.63c   -2.0000
iter:   3 07:42:00   -20.299848  -0.39  -4.24c   -2.0000
iter:   4 07:43:12   -20.310945  -0.34  -3.72    -2.0000
iter:   5 07:44:10   -20.116032  +1.63  -4.32c   -2.0000
iter:   6 07:45:16   -20.322273  -0.17  -3.58    -2.0000
iter:   7 07:45:57   -20.326471  -0.42  -4.31c   -2.0000
iter:   8 07:47:23   -20.323647c +0.21  -3.54    -2.0000
iter:   9 07:48:17   -20.249203  +1.27  -4.17c   -2.0000
iter:  10 07:49:25   -20.329556  -0.10  -4.06c   -2.0000
iter:  11 07:49:55   -20.334010  -1.64  -4.79c   -2.0000
iter:  12 07:50:55   -20.333793c -0.59  -4.91c   -2.0000
iter:  13 07:52:04   -20.334131c -0.52  -3.95    -2.0000
iter:  14 07:52:46   -20.316976  +0.65  -3.78    -2.0000
iter:  15 07:53:25   -20.335890  -1.78  -4.36c   -2.0000
iter:  16 07:53:50   -20.336019  -2.50  -4.39c   -2.0000
iter:  17 07:54:34   -20.335811c -1.03  -3.20    -2.0000
iter:  18 07:54:59   -20.333910c -0.27  -4.63c   -2.0000
iter:  19 07:55:37   -20.336216c -1.90  -4.66c   -2.0000
iter:  20 07:55:50   -20.336287c -3.07  -4.18c   -2.0000
iter:  21 07:56:41   -20.336306c -2.46  -4.72c   -2.0000
iter:  22 07:57:00   -20.336302c -2.14  -4.46c   -2.0000
iter:  23 07:57:32   -20.336299c -1.95  -3.86    -2.0000
iter:  24 07:57:45   -20.336344c -3.22  -4.34c   -2.0000
iter:  25 07:57:58   -20.336344c -2.99  -4.46c   -2.0000
iter:  26 07:58:10   -20.336344c -2.87  -4.22c   -2.0000
iter:  27 07:58:23   -20.336255c -1.65  -4.22c   -2.0000
iter:  28 07:58:35   -20.336350c -3.85  -4.49c   -2.0000
iter:  29 07:58:48   -20.336351c -4.51  -5.27c   -2.0000
iter:  30 07:59:00   -20.336352c -4.00  -4.51c   -2.0000
iter:  31 07:59:13   -20.336350c -3.28  -4.78c   -2.0000
iter:  32 07:59:26   -20.336352c -3.92  -5.13c   -2.0000
iter:  33 07:59:38   -20.336353c -4.77  -4.78c   -2.0000
iter:  34 07:59:51   -20.336353c -4.55  -5.08c   -2.0000
iter:  35 08:00:23   -20.336352c -3.44  -3.06    -2.0000
iter:  36 08:00:36   -20.336354c -5.28  -5.28c   -2.0000
iter:  37 08:01:23   -20.336353c -5.07  -4.50c   -2.0000
iter:  38 08:01:36   -20.336353c -4.70  -5.11c   -2.0000
iter:  39 08:01:48   -20.336353c -4.33  -5.19c   -2.0000
iter:  40 08:02:01   -20.336353c -5.16  -5.21c   -2.0000
iter:  41 08:02:14   -20.336353c -5.62  -5.07c   -2.0000
iter:  42 08:02:26   -20.336353c -4.06  -4.80c   -2.0000
iter:  43 08:02:39   -20.336353c -4.29  -5.00c   -2.0000
iter:  44 08:02:51   -20.336353c -4.90  -5.56c   -2.0000
iter:  45 08:03:04   -20.336353c -5.10  -5.60c   -2.0000
iter:  46 08:03:16   -20.336353c -5.25  -5.13c   -2.0000
iter:  47 08:03:29   -20.336353c -4.22  -5.02c   -2.0000
iter:  48 08:03:42   -20.336353c -4.99  -5.34c   -2.0000
iter:  49 08:03:54   -20.336353c -4.82  -4.94c   -2.0000
iter:  50 08:04:59   -20.336352c -4.49  -4.27c   -2.0000
iter:  51 08:05:12   -20.336353c -4.79  -5.11c   -2.0000
iter:  52 08:05:25   -20.336351c -3.21  -4.23c   -2.0000
iter:  53 08:06:29   -20.336348c -2.96  -4.83c   -2.0000
iter:  54 08:06:42   -20.336351c -3.24  -4.43c   -2.0000
iter:  55 08:07:46   -20.336341c -2.63  -3.96    -2.0000
iter:  56 08:07:59   -20.336351c -3.27  -4.28c   -2.0000
iter:  57 08:09:03   -20.336352c -3.78  -2.76    -2.0000
iter:  58 08:09:15   -20.336344c -2.64  -4.31c   -2.0000
iter:  59 08:10:21   -20.336352c -3.90  -4.47c   -2.0000
iter:  60 08:10:34   -20.336353c -4.17  -4.49c   -2.0000
iter:  61 08:11:38   -20.336347c -2.87  -4.50c   -2.0000
iter:  62 08:11:51   -20.336352c -3.45  -4.45c   -2.0000
iter:  63 08:12:55   -20.336352c -4.18  -4.37c   -2.0000
iter:  64 08:13:08   -20.336353c -4.05  -4.53c   -2.0000
iter:  65 08:14:06   -20.336343c -2.65  -3.52    -2.0000
iter:  66 08:15:15   -20.336353c -3.76  -4.12c   -2.0000
iter:  67 08:16:40   -20.336354c -4.19  -3.08    -2.0000
iter:  68 08:16:53   -20.336351c -3.07  -4.76c   -2.0000
iter:  69 08:17:31   -20.336352c -3.24  -4.25c   -2.0000
iter:  70 08:19:23   -20.336281c -1.75  -3.86    -2.0000
iter:  71 08:21:22   -20.336083c -1.16  -4.69c   -2.0000
iter:  72 08:23:40   -20.336071c -1.16  -4.03c   -2.0000
iter:  73 08:25:30   -20.335984c -1.05  -3.61    -2.0000
iter:  74 08:27:43   -20.258671  +1.28  -3.98    -2.0000
iter:  75 08:30:12   -20.336340  -2.57  -3.94    -2.0000
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iter: 329 20:27:38    66.736376  +3.94  -15.22c   -2.0000
iter: 330 20:29:33   413.509582  +4.58  -15.31c   -2.0000
iter: 331 20:30:50   150.980583  +4.23  -15.19c   -2.0000
iter: 332 20:32:14    78.692778  +3.98  -15.38c   -2.0000
iter: 333 20:33:31   433.699137  +4.59  -15.25c   -2.0000
iter: 334 20:34:53    18.207643  +3.58  -15.48c   -2.0000
iter: 335 20:36:09   114.000655  +4.10  -15.40c   -2.0000
iter: 336 20:37:23    -0.847122  +3.26  -15.33c   -2.0000
iter: 337 20:38:40   311.785318  +4.45  -15.34c   -2.0000
iter: 338 20:39:48    91.669318  +3.98  -15.51c   -2.0000
iter: 339 20:41:02   662.925316  +4.68  -14.85c   -2.0000
iter: 340 20:42:15   296.213193  +4.36  -15.33c   -2.0000
iter: 341 20:43:34   722.393161  +4.66  -15.42c   -2.0000
iter: 342 20:44:45   607.884247  +4.57  -15.18c   -2.0000
iter: 343 20:51:38   101.532901  +3.97  -15.48c   -2.0000
iter: 344 20:57:06  1395.176066  +4.85  -14.66c   -2.0000
iter: 345 21:00:33   150.866814  +4.05  -14.76c   -2.0000
iter: 346 21:02:30   415.866102  +4.43  -15.09c   -2.0000
iter: 347 21:04:53    43.609070  +3.64  -14.82c   -2.0000
iter: 348 21:07:25     4.606267  +3.21  -14.68c   -2.0000
iter: 349 21:09:43   138.783767  +4.07  -14.66c   -2.0000
iter: 350 21:11:31   294.566796  +4.34  -14.59c   -2.0000
iter: 351 21:14:32   130.812739  +4.03  -15.48c   -2.0000
iter: 352 21:18:08    72.579034  +3.85  -14.76c   -2.0000
iter: 353 21:20:11    73.074225  +3.84  -14.47c   -2.0000
iter: 354 21:21:26   -14.529411  +2.64  -15.21c   -2.0000
iter: 355 21:22:50    42.731277  +3.65  -15.31c   -2.0000
iter: 356 21:26:43     4.757290  +3.27  -15.02c   -2.0000
iter: 357 21:28:05    84.010405  +3.90  -15.40c   -2.0000
iter: 358 21:29:31    33.582957  +3.62  -15.26c   -2.0000
iter: 359 21:31:10    52.399179  +3.74  -14.99c   -2.0000
iter: 360 21:33:06    -2.790782  +3.10  -15.06c   -2.0000
iter: 361 21:34:43   281.528913  +4.34  -15.55c   -2.0000
iter: 362 21:42:09     2.853811  +3.13  -14.94c   -2.0000
iter: 363 21:43:38    -9.889836  +2.84  -15.18c   -2.0000
iter: 364 21:45:15   493.728948  +4.53  -14.89c   -2.0000
iter: 365 21:46:36    91.887121  +3.92  -15.50c   -2.0000
iter: 366 21:48:02    18.605043  +3.47  -15.37c   -2.0000
iter: 367 21:49:42    78.134070  +3.88  -14.77c   -2.0000
iter: 368 21:50:59    -6.288591  +3.07  -15.12c   -2.0000
iter: 369 21:52:26    25.079358  +3.69  -14.56c   -2.0000
iter: 370 21:53:42   322.756030  +4.38  -15.21c   -2.0000
iter: 371 21:55:01   264.008349  +4.31  -15.26c   -2.0000
iter: 372 21:56:33    47.205010  +3.70  -15.06c   -2.0000
iter: 373 21:58:07    12.484854  +3.39  -14.60c   -2.0000
iter: 374 21:59:31   148.038926  +4.08  -14.99c   -2.0000
iter: 375 22:01:08   183.866441  +4.17  -14.83c   -2.0000
iter: 376 22:03:25    37.868760  +3.66  -15.26c   -2.0000
iter: 377 22:05:11   -13.662482  +2.86  -14.79c   -2.0000
iter: 378 22:06:30   176.577400  +4.17  -15.36c   -2.0000
iter: 379 22:07:56   105.721944  +3.99  -14.60c   -2.0000
iter: 380 22:09:21   155.399417  +4.11  -15.33c   -2.0000
iter: 381 22:12:41    86.200223  +3.91  -15.55c   -2.0000
iter: 382 22:13:58     1.200339  +3.24  -15.14c   -2.0000
iter: 383 22:16:22   149.677515  +4.13  -14.67c   -2.0000
iter: 384 22:17:48    53.169118  +3.75  -15.37c   -2.0000
iter: 385 22:20:15   332.339337  +4.40  -14.69c   -2.0000
iter: 386 22:21:36   214.389429  +4.23  -15.24c   -2.0000
iter: 387 22:24:09   337.618571  +4.40  -15.22c   -2.0000
iter: 388 22:25:17    39.443051  +3.65  -14.88c   -2.0000
iter: 389 22:26:56   212.142725  +4.21  -14.54c   -2.0000
iter: 390 22:29:01   235.326888  +4.22  -15.15c   -2.0000
iter: 391 22:30:39     4.496172  +3.24  -14.72c   -2.0000
iter: 392 22:32:35   205.497619  +4.16  -14.79c   -2.0000
iter: 393 22:34:12    63.630680  +3.78  -14.95c   -2.0000
iter: 394 22:35:35   186.814493  +4.11  -15.37c   -2.0000
iter: 395 22:37:11    50.637745  +3.71  -14.56c   -2.0000
iter: 396 22:39:51   463.173247  +4.44  -15.03c   -2.0000
iter: 397 22:48:43   -12.353421  +2.83  -1.85    -2.0000
iter: 398 22:53:46    -8.162776  +2.91  -14.86c   -2.0000
iter: 399 22:55:23   565.599156  +4.54  -14.70c   -2.0000
iter: 400 22:57:03   102.646495  +3.93  -15.09c   -2.0000
iter: 401 22:58:47   528.319965  +4.52  -14.73c   -2.0000
iter: 402 23:00:28    22.971080  +3.49  -15.38c   -2.0000
iter: 403 23:03:44   796.729991  +4.63  -14.86c   -2.0000
iter: 404 23:05:54   363.329458  +4.36  -15.32c   -2.0000
iter: 405 23:07:59   115.575195  +3.98  -14.68c   -2.0000
iter: 406 23:09:27    -9.863370  +2.99  -15.31c   -2.0000
iter: 407 23:12:14   457.432905  +4.48  -14.97c   -2.0000
iter: 408 23:13:32  1152.394562  +4.74  -15.30c   -2.0000
iter: 409 23:14:48   581.853005  +4.54  -15.14c   -2.0000
iter: 410 23:16:59    -3.830943  +3.09  -15.18c   -2.0000
iter: 411 23:18:53   363.983897  +4.38  -14.63c   -2.0000
iter: 412 23:20:19    23.807235  +3.50  -15.34c   -2.0000
iter: 413 23:21:57    98.087521  +3.94  -14.95c   -2.0000
iter: 414 23:24:33   259.823376  +4.31  -15.10c   -2.0000
iter: 415 23:27:07   196.938035  +4.22  -14.77c   -2.0000
iter: 416 23:29:47    40.189082  +3.68  -15.35c   -2.0000
iter: 417 23:31:08   330.155064  +4.42  -15.07c   -2.0000
iter: 418 23:32:27  1333.990859  +4.95  -15.10c   -2.0000
iter: 419 23:33:43   580.384594  +4.66  -15.30c   -2.0000
iter: 420 23:35:35  1762.253184  +4.97  -14.94c   -2.0000
iter: 421 23:36:56   523.948512  +4.60  -15.27c   -2.0000
iter: 422 23:38:57     4.041751  +3.25  -15.32c   -2.0000
iter: 423 23:40:13    29.728172  +3.60  -15.14c   -2.0000
iter: 424 23:41:32    58.269118  +3.82  -15.43c   -2.0000
iter: 425 23:42:53    19.940104  +3.54  -15.39c   -2.0000
iter: 426 23:44:11    15.881581  +3.55  -15.46c   -2.0000
iter: 427 23:45:27    41.913305  +3.70  -15.44c   -2.0000
iter: 428 23:46:45    37.841218  +3.74  -15.38c   -2.0000
iter: 429 23:47:59     8.325011  +3.44  -15.24c   -2.0000
iter: 430 23:49:15    -7.814735  +3.08  -15.39c   -2.0000
iter: 431 23:50:28   179.617820  +4.24  -15.22c   -2.0000
iter: 432 23:51:34  1514.668681  +5.08  -15.31c   -2.0000
iter: 433 23:52:44   390.810388  +4.61  -15.57c   -2.0000
iter: 434 23:53:56    18.375955  +3.59  -15.29c   -2.0000
iter: 435 23:55:19   262.538796  +4.42  -14.94c   -2.0000
iter: 436 23:57:10    90.185407  +4.03  -15.48c   -2.0000
iter: 437 23:59:47    70.818110  +3.95  -15.22c   -2.0000
iter: 438 00:01:01    27.538061  +3.71  -15.11c   -2.0000
iter: 439 00:02:14    80.690462  +3.99  -15.31c   -2.0000
iter: 440 00:04:07    -5.239505  +3.16  -15.37c   -2.0000
iter: 441 00:05:26    13.634130  +3.52  -15.19c   -2.0000
iter: 442 00:06:36    -1.261263  +3.29  -15.46c   -2.0000
iter: 443 00:08:52    -0.422333  +3.38  -14.63c   -2.0000
iter: 444 00:14:10   167.761742  +4.24  -15.48c   -2.0000
iter: 445 00:17:29   562.101834  +4.63  -15.48c   -2.0000
iter: 446 00:18:46    39.306644  +3.71  -15.10c   -2.0000
iter: 447 00:22:10     3.559343  +3.33  -15.44c   -2.0000
iter: 448 00:23:16    42.160400  +3.77  -15.03c   -2.0000
iter: 449 00:26:00   137.495720  +4.13  -15.29c   -2.0000
iter: 450 00:29:37    94.378321  +3.99  -15.45c   -2.0000
iter: 451 00:31:22    -8.175399  +3.09  -14.84c   -2.0000
iter: 452 00:32:46    93.147024  +4.02  -15.05c   -2.0000
iter: 453 00:35:38  1233.750307  +4.85  -15.16c   -2.0000
iter: 454 00:37:38    77.212607  +3.91  -14.58c   -2.0000
iter: 455 00:39:02   744.639265  +4.69  -15.11c   -2.0000
iter: 456 00:40:41    36.555089  +3.64  -14.69c   -2.0000
iter: 457 00:42:25   633.247794  +4.64  -14.77c   -2.0000
iter: 458 00:43:46   124.385478  +4.07  -15.20c   -2.0000
iter: 459 00:45:45    19.046507  +3.64  -15.39c   -2.0000
iter: 460 00:47:40    -9.896820  +3.18  -15.29c   -2.0000
iter: 461 00:48:54  1216.127516  +4.82  -15.43c   -2.0000
iter: 462 00:50:28    21.120012  +3.53  -14.76c   -2.0000
iter: 463 00:51:42  1526.649492  +4.89  -15.20c   -2.0000
iter: 464 00:53:14   159.155126  +4.13  -14.98c   -2.0000
iter: 465 00:54:31     1.498063  +3.32  -15.14c   -2.0000
iter: 466 00:55:45    39.815179  +3.72  -15.19c   -2.0000
iter: 467 00:57:03    -9.776393  +3.09  -15.06c   -2.0000
iter: 468 00:58:19   338.311431  +4.44  -15.28c   -2.0000
iter: 469 00:59:33   131.374274  +4.09  -15.36c   -2.0000
iter: 470 01:01:26    27.123406  +3.58  -15.45c   -2.0000
iter: 471 01:02:37   111.284380  +4.03  -15.44c   -2.0000
iter: 472 01:03:53     0.615391  +3.36  -15.11c   -2.0000
iter: 473 01:05:46    20.572910  +3.59  -15.24c   -2.0000
iter: 474 01:06:59    60.489915  +3.84  -15.31c   -2.0000
iter: 475 01:09:41    12.484064  +3.48  -15.23c   -2.0000
iter: 476 01:10:57    13.532532  +3.50  -15.25c   -2.0000
iter: 477 01:12:13   -12.862930  +2.93  -15.43c   -2.0000
iter: 478 01:18:10   131.322524  +4.12  -15.30c   -2.0000
iter: 479 01:19:27    46.046368  +3.79  -15.29c   -2.0000
iter: 480 01:22:01   132.609349  +4.10  -15.18c   -2.0000
iter: 481 01:24:02    10.027552  +3.44  -15.28c   -2.0000
iter: 482 01:25:57   404.452426  +4.53  -15.36c   -2.0000
iter: 483 01:29:20   131.767951  +4.12  -15.40c   -2.0000
iter: 484 01:30:40   -16.474146  +2.59  -15.21c   -2.0000
iter: 485 01:32:39     4.197477  +3.41  -15.52c   -2.0000
iter: 486 01:33:56    84.010870  +3.93  -15.33c   -2.0000
iter: 487 01:35:10   912.740388  +4.72  -15.40c   -2.0000
iter: 488 01:36:16   340.984251  +4.38  -15.25c   -2.0000
iter: 489 01:38:55    25.855548  +3.61  -15.45c   -2.0000
iter: 490 01:40:13     0.482838  +3.31  -15.22c   -2.0000
iter: 491 01:42:12    22.133225  +3.57  -15.48c   -2.0000
iter: 492 01:43:23   120.930634  +4.03  -15.29c   -2.0000
iter: 493 01:44:35  1224.047931  +4.78  -15.26c   -2.0000
iter: 494 01:45:56   253.968778  +4.24  -14.67c   -2.0000
iter: 495 01:47:07   245.742063  +4.25  -15.05c   -2.0000
iter: 496 01:48:47   214.885893  +4.17  -14.91c   -2.0000
iter: 497 01:51:25   199.240121  +4.15  -15.40c   -2.0000
iter: 498 01:52:41    65.071719  +3.74  -15.30c   -2.0000
iter: 499 01:54:21    -1.455026  +3.21  -14.63c   -2.0000
iter: 500 01:56:58   155.684435  +4.07  -15.55c   -2.0000
iter: 501 01:58:44    35.680146  +3.59  -14.57c   -2.0000
iter: 502 02:00:06   103.410142  +3.94  -15.37c   -2.0000
iter: 503 02:03:25    58.176537  +3.77  -15.41c   -2.0000
iter: 504 02:04:51    22.230552  +3.52  -15.50c   -2.0000
iter: 505 02:06:09   377.094923  +4.42  -14.99c   -2.0000
iter: 506 02:07:30    57.286037  +3.75  -15.29c   -2.0000
iter: 507 02:08:46   628.831249  +4.60  -15.58c   -2.0000
iter: 508 02:10:58   984.311413  +4.70  -15.18c   -2.0000
iter: 509 02:13:42  1403.714908  +4.75  -14.73c   -2.0000
iter: 510 02:15:43   -11.483415  +2.84  -14.82c   -2.0000
iter: 511 02:17:42   580.192441  +4.55  -14.75c   -2.0000
iter: 512 02:19:15   538.215050  +4.53  -15.23c   -2.0000
iter: 513 02:21:05   815.702904  +4.65  -14.62c   -2.0000
iter: 514 02:22:25   187.710849  +4.17  -15.17c   -2.0000
iter: 515 02:23:38   120.128978  +4.00  -15.39c   -2.0000
iter: 516 02:25:04   361.093862  +4.41  -15.21c   -2.0000
iter: 517 02:26:30    21.039882  +3.53  -15.25c   -2.0000
iter: 518 02:27:48    97.054280  +3.94  -15.40c   -2.0000
iter: 519 02:29:07  1374.602802  +4.78  -15.11c   -2.0000
iter: 520 02:31:00   -17.712674  +2.33  -14.45c   -2.0000
iter: 521 02:33:43    10.250905  +3.29  -15.06c   -2.0000
iter: 522 02:35:32   -10.180694  +2.77  -14.96c   -2.0000
iter: 523 02:38:09    33.402831  +3.56  -14.83c   -2.0000
iter: 524 02:40:35  1054.975983  +4.74  -14.43c   -2.0000
iter: 525 02:42:38    29.618658  +3.57  -14.40c   -2.0000
iter: 526 02:44:53   855.434068  +4.74  -15.13c   -2.0000
iter: 527 02:46:43    11.644379  +3.38  -14.47c   -2.0000
iter: 528 02:49:31   162.560262  +4.14  -15.24c   -2.0000
iter: 529 02:50:53    14.628570  +3.43  -15.42c   -2.0000
iter: 530 02:52:24    63.109618  +3.83  -15.19c   -2.0000
iter: 531 02:54:29    -1.761107  +3.27  -14.76c   -2.0000
iter: 532 02:57:10     8.101180  +3.49  -15.34c   -2.0000
iter: 533 02:59:17     0.912167  +3.35  -15.51c   -2.0000
iter: 534 03:01:20   384.403487  +4.55  -15.17c   -2.0000
iter: 535 03:02:59    35.148764  +3.72  -14.79c   -2.0000
iter: 536 03:04:41     8.514199  +3.37  -14.82c   -2.0000
iter: 537 03:06:40    30.488259  +3.69  -15.06c   -2.0000
iter: 538 03:09:10  1417.498680  +5.03  -15.08c   -2.0000
iter: 539 03:11:42   210.304431  +4.34  -14.74c   -2.0000
iter: 540 03:13:27   215.155356  +4.44  -14.64c   -2.0000
iter: 541 03:15:23   609.186999  +4.94  -14.79c   -2.0000
iter: 542 03:18:11   396.711989  +4.85  -14.89c   -2.0000
iter: 543 03:21:23  1230.419596  +5.25  -14.78c   -2.0000
iter: 544 03:23:24     1.618660  +3.38  -14.86c   -2.0000
iter: 545 03:25:09    22.966239  +3.77  -14.69c   -2.0000
iter: 546 03:27:06     0.693593  +3.36  -14.61c   -2.0000
iter: 547 03:29:19     1.312402  +3.55  -14.72c   -2.0000
iter: 548 03:31:32     4.712497  +3.53  -14.82c   -2.0000
iter: 549 03:35:04    41.360033  +3.93  -14.67c   -2.0000
iter: 550 03:37:47     7.072803  +3.65  -14.75c   -2.0000
iter: 551 03:39:42    20.559547  +3.79  -15.56c   -2.0000
iter: 552 03:41:46    20.335823  +3.84  -14.79c   -2.0000
iter: 553 03:43:56     7.729807  +3.70  -15.18c   -2.0000
iter: 554 03:49:58   -23.019070  +0.85  -5.48c   -2.0000
iter: 555 03:53:02   -23.655007  +1.74  -5.39c   -2.0000
iter: 556 03:55:53   -23.444806  +2.08  -4.95c   -2.0000
iter: 557 03:58:17   -23.854141  +1.61  -5.44c   -2.0000
iter: 558 04:00:43   -24.097730  -0.00  -5.80c   -2.0000
iter: 559 04:03:04   -24.108688  +0.24  -5.32c   -2.0000
iter: 560 04:05:16   -24.089578  +0.97  -4.20c   -2.0000
iter: 561 04:07:31   -24.089153  +0.96  -4.37c   -2.0000
iter: 562 04:09:37   -24.134823  -0.83  -5.10c   -2.0000
iter: 563 04:11:18   -24.135617  -1.47  -5.72c   -2.0000
iter: 564 04:13:00   -24.135847c -1.40  -5.59c   -2.0000
iter: 565 04:14:45   -24.135956c -1.56  -6.01c   -2.0000
iter: 566 04:16:31   -24.136073c -2.02  -5.69c   -2.0000
iter: 567 04:18:02   -24.136123c -3.21  -5.49c   -2.0000
iter: 568 04:19:25   -24.136126c -3.20  -5.18c   -2.0000
iter: 569 04:20:55   -24.136126c -3.00  -6.31c   -2.0000
iter: 570 04:22:18   -24.136125c -2.92  -5.42c   -2.0000
iter: 571 04:23:28   -24.136131c -4.24  -5.83c   -2.0000
iter: 572 04:24:43   -24.136131c -4.74  -5.81c   -2.0000
iter: 573 04:25:51   -24.136131c -4.86  -5.39c   -2.0000
iter: 574 04:27:11   -24.136131c -3.96  -5.77c   -2.0000
iter: 575 04:28:26   -24.136131c -5.43  -5.25c   -2.0000
iter: 576 04:29:34   -24.136131c -6.02c -5.96c   -2.0000

Occupied states converged after 630 KS and 735 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  04:29:35   -4.234648     8.1e+02
iter:   2  04:29:36   -4.257241     7.6e+02
iter:   3  04:29:36   -4.283889     7.0e+02
iter:   4  04:29:37   -4.318932     6.3e+02
iter:   5  04:29:38   -4.347604     5.6e+02
iter:   6  04:29:39   -4.379265     4.9e+02
iter:   7  04:29:39   -4.431909     3.8e+02
iter:   8  04:29:40   -4.508869     2.3e+02
iter:   9  04:29:41   -4.628921     2.7e+02
iter:  10  04:29:42   -4.665090     1.6e+01
iter:  11  04:29:43   -4.656878     1.8e+02
iter:  12  04:29:44   -4.665566     1.7e+01
iter:  13  04:29:45   -4.581798     9.7e+01
iter:  14  04:29:45   -4.668290     2.1e+01
iter:  15  04:29:46   -4.647423     2.3e+02
iter:  16  04:29:47   -4.668818     2.2e+01
iter:  17  04:29:48   -4.586949     8.9e+01
iter:  18  04:29:48   -4.670515     2.7e+01
iter:  19  04:29:49   -4.637111     2.7e+02
iter:  20  04:29:50   -4.670892     2.9e+01
iter:  21  04:29:51   -4.594538     3.6e+02
iter:  22  04:29:51   -4.671950     3.5e+01
iter:  23  04:29:52   -4.626042     3.2e+02
iter:  24  04:29:53   -4.672162     3.7e+01
iter:  25  04:29:53   -4.614847     3.1e+02
iter:  26  04:29:54   -4.672710     4.3e+01
iter:  27  04:29:55   -4.614214     3.6e+02
iter:  28  04:29:56   -4.672769     4.6e+01
iter:  29  04:29:56   -4.631988     2.7e+02
iter:  30  04:29:57   -4.672879     5.3e+01
iter:  31  04:29:58   -4.601626     4.1e+02
iter:  32  04:29:59   -4.672797     5.6e+01
iter:  33  04:29:59   -4.646117     2.4e+02
iter:  34  04:30:00   -4.672513     6.4e+01
iter:  35  04:30:01   -4.588280     4.6e+02
iter:  36  04:30:02   -4.672301     6.7e+01
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iter:  50  04:30:12   -4.666405     1.2e+02
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iter:  59  04:30:19   -4.492723     8.0e+02
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iter:  63  04:30:22   -4.474325     8.6e+02
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iter:  73  04:30:29   -4.670785     5.0e+01
iter:  74  04:30:30   -4.645562     2.3e+02
iter:  75  04:30:30   -4.415174     1.1e+03
iter:  76  04:30:31   -4.644386     2.3e+02
iter:  77  04:30:32   -4.670860     5.3e+01
iter:  78  04:30:33   -4.640907     2.5e+02
iter:  79  04:30:33   -4.394177     1.1e+03
iter:  80  04:30:34   -4.639656     2.5e+02
iter:  81  04:30:35   -4.669640     6.0e+01
iter:  82  04:30:36   -4.635943     2.7e+02
iter:  83  04:30:36   -4.372550     1.2e+03
iter:  84  04:30:37   -4.634620     2.7e+02
iter:  85  04:30:38   -4.667164     7.0e+01
iter:  86  04:30:39   -4.630678     2.9e+02
iter:  87  04:30:39   -4.350284     1.3e+03
iter:  88  04:30:40   -4.629284     2.9e+02
iter:  89  04:30:41   -4.663471     8.4e+01
iter:  90  04:30:42   -4.625116     3.1e+02
iter:  91  04:30:42   -4.327353     1.3e+03
iter:  92  04:30:43   -4.623655     3.2e+02
iter:  93  04:30:44   -4.658604     1.0e+02
iter:  94  04:30:44   -4.619258     3.3e+02
iter:  95  04:30:45   -4.303695     1.4e+03
iter:  96  04:30:46   -4.617734     3.4e+02
iter:  97  04:30:47   -4.652614     1.2e+02
iter:  98  04:30:47   -4.613097     3.6e+02
iter:  99  04:30:48   -4.279194     1.5e+03
iter: 100  04:30:49   -4.611521     3.6e+02
iter: 101  04:30:50   -4.649284     1.4e+01
iter: 102  04:30:50   -4.606618     3.8e+02
iter: 103  04:30:51   -4.253658     1.6e+03
iter: 104  04:30:52   -4.605032     3.9e+02
iter: 105  04:30:53   -4.650497     1.4e+01
iter: 106  04:30:53   -4.599824     4.1e+02
iter: 107  04:30:54   -4.294656     1.4e+03
iter: 108  04:30:55   -4.623689     3.1e+02
iter: 109  04:30:56   -4.658176     7.8e+01
iter: 110  04:30:56   -4.619391     3.3e+02
iter: 111  04:30:57   -4.269604     1.5e+03
iter: 112  04:30:58   -4.617931     3.4e+02
iter: 113  04:30:59   -4.655077     8.9e+01
iter: 114  04:30:59   -4.613518     3.5e+02
iter: 115  04:31:00   -4.245145     1.6e+03
iter: 116  04:31:01   -4.612001     3.6e+02
iter: 117  04:31:02   -4.650886     1.0e+02
iter: 118  04:31:02   -4.607413     3.8e+02
iter: 119  04:31:03   -4.220205     1.7e+03
iter: 120  04:31:04   -4.605842     3.8e+02
iter: 121  04:31:04   -4.645636     1.2e+02
iter: 122  04:31:05   -4.601082     4.0e+02
iter: 123  04:31:06   -4.194768     1.7e+03
iter: 124  04:31:07   -4.599461     4.1e+02
iter: 125  04:31:07   -4.640762     1.8e+01
iter: 126  04:31:08   -4.594533     4.2e+02
iter: 127  04:31:09   -4.168831     1.8e+03
iter: 128  04:31:10   -4.592868     4.3e+02
iter: 129  04:31:10   -4.642014     1.7e+01
iter: 130  04:31:11   -4.587778     4.5e+02
iter: 131  04:31:12   -4.142395     1.9e+03
iter: 132  04:31:13   -4.586074     4.5e+02
iter: 133  04:31:13   -4.643149     1.6e+01
iter: 134  04:31:14   -4.580826     4.7e+02
iter: 135  04:31:15   -4.115466     2.0e+03
iter: 136  04:31:16   -4.579095     4.8e+02
iter: 137  04:31:16   -4.644164     1.5e+01
iter: 138  04:31:17   -4.573696     5.0e+02
iter: 139  04:31:18   -4.088058     2.1e+03
iter: 140  04:31:18   -4.571950     5.0e+02
iter: 141  04:31:19   -4.645056     1.5e+01
iter: 142  04:31:20   -4.566407     5.2e+02
iter: 143  04:31:21   -4.060205     2.1e+03
iter: 144  04:31:21   -4.564662     5.3e+02
iter: 145  04:31:22   -4.645822     1.4e+01
iter: 146  04:31:23   -4.558989     5.5e+02
iter: 147  04:31:24   -4.031956     2.2e+03
iter: 148  04:31:24   -4.557266     5.6e+02
iter: 149  04:31:25   -4.646486     2.8e+01
iter: 150  04:31:26   -4.551476     5.8e+02
iter: 151  04:31:27   -4.003388     2.3e+03
iter: 152  04:31:27   -4.549799     5.8e+02
iter: 153  04:31:28   -4.647373     2.9e+01
iter: 154  04:31:29   -4.543912     6.0e+02
iter: 155  04:31:30   -3.974599     2.4e+03
iter: 156  04:31:30   -4.542310     6.1e+02
iter: 157  04:31:31   -4.648016     3.1e+01
iter: 158  04:31:32   -4.536349     6.3e+02
iter: 159  04:31:33   -3.945710     2.5e+03
iter: 160  04:31:33   -4.534849     6.3e+02
iter: 161  04:31:34   -4.648426     3.3e+01
iter: 162  04:31:35   -4.528844     6.5e+02
iter: 163  04:31:36   -3.916863     2.6e+03
iter: 164  04:31:36   -4.527473     6.6e+02
iter: 165  04:31:37   -4.648620     3.5e+01
iter: 166  04:31:38   -4.521454     6.8e+02
iter: 167  04:31:38   -3.888214     2.7e+03
iter: 168  04:31:39   -4.520240     6.8e+02
iter: 169  04:31:40   -4.648613     3.6e+01
iter: 170  04:31:41   -4.514241     7.0e+02
iter: 171  04:31:41   -3.859932     2.7e+03
iter: 172  04:31:42   -4.513206     7.0e+02
iter: 173  04:31:43   -4.648423     3.8e+01
iter: 174  04:31:44   -4.507261     7.2e+02
iter: 175  04:31:44   -3.832189     2.8e+03
iter: 176  04:31:45   -4.506424     7.3e+02
iter: 177  04:31:46   -4.648067     4.0e+01
iter: 178  04:31:47   -4.500568     7.5e+02
iter: 179  04:31:47   -3.805158     2.9e+03
iter: 180  04:31:48   -4.499939     7.5e+02
iter: 181  04:31:49   -4.647563     4.1e+01
iter: 182  04:31:50   -4.494205     7.7e+02
iter: 183  04:31:50   -3.778997     3.0e+03
iter: 184  04:31:51   -4.493784     7.7e+02
iter: 185  04:31:52   -4.646930     4.2e+01
iter: 186  04:31:53   -4.488197     7.8e+02
iter: 187  04:31:53   -3.753833     3.1e+03
iter: 188  04:31:54   -4.487973     7.8e+02
iter: 189  04:31:55   -4.646186     4.3e+01
iter: 190  04:31:56   -4.482552     8.0e+02
iter: 191  04:31:56   -3.729753     3.1e+03
iter: 192  04:31:57   -4.482500     8.0e+02
iter: 193  04:31:58   -4.645352     4.4e+01
iter: 194  04:31:58   -4.477254     8.2e+02
iter: 195  04:31:59   -3.706786     3.2e+03
iter: 196  04:32:00   -4.477335     8.2e+02
iter: 197  04:32:01   -4.644449     4.4e+01
iter: 198  04:32:01   -4.472264     8.3e+02
iter: 199  04:32:02   -3.684901     3.3e+03
iter: 200  04:32:03   -4.472431     8.3e+02
iter: 201  04:32:04   -4.643496     4.5e+01
iter: 202  04:32:04   -4.467525     8.5e+02
iter: 203  04:32:05   -3.664018     3.3e+03
iter: 204  04:32:06   -4.467730     8.5e+02
iter: 205  04:32:07   -4.642513     4.6e+01
iter: 206  04:32:07   -4.462972     8.6e+02
iter: 207  04:32:08   -3.644017     3.4e+03
iter: 208  04:32:09   -4.463170     8.6e+02
iter: 209  04:32:10   -4.641514     4.6e+01
iter: 210  04:32:10   -4.458539     8.7e+02
iter: 211  04:32:11   -3.624762     3.4e+03
iter: 212  04:32:12   -4.458695     8.7e+02
iter: 213  04:32:13   -4.640510     4.7e+01
iter: 214  04:32:13   -4.454167     8.9e+02
iter: 215  04:32:14   -3.606116     3.5e+03
iter: 216  04:32:15   -4.454256     8.9e+02
iter: 217  04:32:15   -4.639509     4.8e+01
iter: 218  04:32:16   -4.449810     9.0e+02
iter: 219  04:32:17   -3.587952     3.5e+03
iter: 220  04:32:18   -4.449814     9.0e+02
iter: 221  04:32:18   -4.638513     4.9e+01
iter: 222  04:32:19   -4.445428     9.1e+02
iter: 223  04:32:20   -3.570157     3.6e+03
iter: 224  04:32:21   -4.445339     9.1e+02
iter: 225  04:32:21   -4.637520     5.0e+01
iter: 226  04:32:22   -4.440994     9.3e+02
iter: 227  04:32:23   -3.552634     3.6e+03
iter: 228  04:32:24   -4.440807     9.2e+02
iter: 229  04:32:24   -4.636528     5.2e+01
iter: 230  04:32:25   -4.436487     9.4e+02
iter: 231  04:32:26   -3.535301     3.7e+03
iter: 232  04:32:27   -4.436203     9.4e+02
iter: 233  04:32:27   -4.635532     5.4e+01
iter: 234  04:32:28   -4.431893     9.5e+02
iter: 235  04:32:29   -3.518090     3.7e+03
iter: 236  04:32:30   -4.431514     9.5e+02
iter: 237  04:32:30   -4.634525     5.6e+01
iter: 238  04:32:31   -4.427200     9.6e+02
iter: 239  04:32:32   -3.500944     3.8e+03
iter: 240  04:32:32   -4.426730     9.7e+02
iter: 241  04:32:33   -4.633500     5.8e+01
iter: 242  04:32:34   -4.422402     9.8e+02
iter: 243  04:32:35   -3.483814     3.8e+03
iter: 244  04:32:35   -4.421844     9.8e+02
iter: 245  04:32:36   -4.632452     6.1e+01
iter: 246  04:32:37   -4.417493     9.9e+02
iter: 247  04:32:38   -3.466660     3.9e+03
iter: 248  04:32:38   -4.416850     9.9e+02
iter: 249  04:32:39   -4.631371     6.4e+01
iter: 250  04:32:40   -4.412469     1.0e+03
iter: 251  04:32:41   -3.449450     3.9e+03
iter: 252  04:32:41   -4.411745     1.0e+03
iter: 253  04:32:42   -4.630252     6.7e+01
iter: 254  04:32:43   -4.407326     1.0e+03
iter: 255  04:32:44   -3.432155     4.0e+03
iter: 256  04:32:44   -4.406526     1.0e+03
iter: 257  04:32:45   -4.629401     1.6e+01
iter: 258  04:32:46   -4.402062     1.0e+03
iter: 259  04:32:47   -3.414753     4.0e+03
iter: 260  04:32:47   -4.401190     1.0e+03
iter: 261  04:32:48   -4.628701     1.6e+01
iter: 262  04:32:49   -4.396677     1.1e+03
iter: 263  04:32:49   -3.397226     4.1e+03
iter: 264  04:32:50   -4.395734     1.1e+03
iter: 265  04:32:51   -4.628015     1.6e+01
iter: 266  04:32:52   -4.391168     1.1e+03
iter: 267  04:32:52   -3.379558     4.1e+03
iter: 268  04:32:53   -4.390158     1.1e+03
iter: 269  04:32:54   -4.627342     1.7e+01
iter: 270  04:32:55   -4.385535     1.1e+03
iter: 271  04:32:55   -3.361739     4.2e+03
iter: 272  04:32:56   -4.384461     1.1e+03
iter: 273  04:32:57   -4.626680     1.7e+01
iter: 274  04:32:58   -4.379776     1.1e+03
iter: 275  04:32:58   -3.343757     4.2e+03
iter: 276  04:32:59   -4.378640     1.1e+03
iter: 277  04:33:00   -4.626025     1.7e+01
iter: 278  04:33:01   -4.373892     1.1e+03
iter: 279  04:33:01   -3.325605     4.3e+03
iter: 280  04:33:02   -4.372696     1.1e+03
iter: 281  04:33:03   -4.625375     1.8e+01
iter: 282  04:33:04   -4.367882     1.1e+03
iter: 283  04:33:04   -3.307278     4.3e+03
iter: 284  04:33:05   -4.366627     1.1e+03
iter: 285  04:33:06   -4.624728     1.8e+01
iter: 286  04:33:07   -4.361745     1.2e+03
iter: 287  04:33:07   -3.288771     4.4e+03
iter: 288  04:33:08   -4.360433     1.2e+03
iter: 289  04:33:09   -4.624082     1.8e+01
iter: 290  04:33:09   -4.355481     1.2e+03
iter: 291  04:33:10   -3.270080     4.4e+03
iter: 292  04:33:11   -4.354114     1.2e+03
iter: 293  04:33:12   -4.623436     1.9e+01
iter: 294  04:33:12   -4.349089     1.2e+03
iter: 295  04:33:13   -3.251203     4.5e+03
iter: 296  04:33:14   -4.347668     1.2e+03
iter: 297  04:33:15   -4.622787     2.0e+01
iter: 298  04:33:15   -4.342569     1.2e+03
iter: 299  04:33:16   -3.232138     4.5e+03
iter: 300  04:33:17   -4.341094     1.2e+03
iter: 301  04:33:18   -4.622132     2.0e+01
iter: 302  04:33:19   -4.335920     1.2e+03
iter: 303  04:33:20   -3.212884     4.6e+03
iter: 304  04:33:21   -4.334393     1.2e+03
iter: 305  04:33:21   -4.621472     2.1e+01
iter: 306  04:33:22   -4.329141     1.2e+03
iter: 307  04:33:23   -3.193439     4.6e+03
iter: 308  04:33:24   -4.327562     1.2e+03
iter: 309  04:33:24   -4.620803     2.2e+01
iter: 310  04:33:25   -4.322232     1.3e+03
iter: 311  04:33:26   -3.173803     4.7e+03
iter: 312  04:33:27   -4.320602     1.3e+03
iter: 313  04:33:27   -4.620124     2.2e+01
iter: 314  04:33:28   -4.315192     1.3e+03
iter: 315  04:33:29   -3.153975     4.7e+03
iter: 316  04:33:30   -4.313510     1.3e+03
iter: 317  04:33:30   -4.619433     2.3e+01
iter: 318  04:33:31   -4.308019     1.3e+03
iter: 319  04:33:32   -3.133954     4.8e+03
iter: 320  04:33:33   -4.306286     1.3e+03
iter: 321  04:33:33   -4.618729     2.4e+01
iter: 322  04:33:34   -4.300713     1.3e+03
iter: 323  04:33:35   -3.113740     4.9e+03
iter: 324  04:33:36   -4.298929     1.3e+03
iter: 325  04:33:36   -4.618009     2.5e+01
iter: 326  04:33:37   -4.293272     1.3e+03
iter: 327  04:33:38   -3.093332     4.9e+03
iter: 328  04:33:39   -4.291436     1.3e+03
iter: 329  04:33:39   -4.617273     2.6e+01
iter: 330  04:33:40   -4.285694     1.4e+03
iter: 331  04:33:41   -3.072730     5.0e+03
iter: 332  04:33:42   -4.283807     1.4e+03
iter: 333  04:33:42   -4.616518     2.7e+01

Unoccupied orbitals did not converge after 333 iterations

Converged after 576 iterations.

Dipole moment: (0.039235, -0.000000, 0.000003) |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, -0.310921)
   2 H  ( 0.000000,  0.000000,  0.011070)
   3 H  ( 0.000000,  0.000000,  0.011073)
   4 H  ( 0.000000,  0.000000,  0.011073)
   5 H  ( 0.000000,  0.000000,  0.011070)

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

Kinetic:        +34.003926
Potential:      -31.929778
External:        +0.000000
XC:             -29.343995
Entropy (-ST):   +0.000000
Local:           +0.087283
SIC:             +3.046433
--------------------------
Free energy:    -24.136131
Extrapolated:   -24.136131

Spin contamination: 0.087349 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.19908    1.00000    -27.08810    1.00000
    1    -20.61313    1.00000    -21.26042    1.00000
    2    -18.09101    1.00000    -18.08120    1.00000
    3    -16.92031    1.00000    -16.88151    1.00000
    4    -14.88578    1.00000    -14.75727    1.00000
    5     -5.55877    0.00000    -13.60703    1.00000
    6      0.28004    0.00000     -7.03652    1.00000
    7      0.40660    0.00000      0.21207    0.00000
    8      0.47973    0.00000      0.36001    0.00000
    9      1.03517    0.00000      0.68491    0.00000
   10      1.18299    0.00000      0.98855    0.00000
   11      1.69790    0.00000      1.27683    0.00000
   12      1.71453    0.00000      1.31454    0.00000
   13      1.80894    0.00000      1.85515    0.00000
   14      2.00032    0.00000      3.35636    0.00000
   15      2.12978    0.00000     65.52366    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
    4    -22.37716    1.00000    5    -21.53203    1.00000
    0    -18.58304    1.00000    2    -18.12259    1.00000
    3    -18.58304    1.00000    0    -18.12259    1.00000
    2    -18.58303    1.00000    3    -18.12238    1.00000
    1    -18.58303    1.00000    1    -18.12234    1.00000
    5     -5.44077    0.00000    4    -12.34507    1.00000
    7      0.32007    0.00000    6    -12.34504    1.00000
    6      0.39701    0.00000    7      0.82425    0.00000
    9      1.05090    0.00000    8      0.85090    0.00000
   10      1.10774    0.00000   15      1.91469    0.00000
    8      1.23628    0.00000   12      2.23123    0.00000
   13      1.37376    0.00000   14      2.39480    0.00000
   15      1.43792    0.00000   11      2.89499    0.00000
   11      1.82978    0.00000   13      3.61063    0.00000
   12      1.91547    0.00000   10      3.66872    0.00000
   14      1.94907    0.00000    9     57.18186    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.568372  -9.689805  -0.121433    1.000  1.000
band:   1    9.568372  -9.689805  -0.121433    1.000  1.000
band:   2    9.568370  -9.689803  -0.121434    1.000  1.000
band:   3    9.568369  -9.689803  -0.121434    1.000  1.000
band:   4   10.603080 -10.822748  -0.219668    1.000  1.000
---------------------------------------------------------
Total       48.876562 -49.581964  -0.705402


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.262992  -9.479710  -0.216717    1.000  1.000
band:   1    9.262903  -9.479643  -0.216740    1.000  1.000
band:   2    9.262991  -9.479708  -0.216717    1.000  1.000
band:   3    9.262925  -9.479661  -0.216736    1.000  1.000
band:   4    8.070656  -8.653556  -0.582900    1.000  1.000
band:   5   10.058635 -10.366956  -0.308321    1.000  1.000
band:   6    8.070651  -8.653551  -0.582900    1.000  1.000
---------------------------------------------------------
Total       63.251754 -65.592785  -2.341031


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.140     0.140   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.139     0.009   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:                                0.067     0.067   0.0% |
 Hartree integrate/restrict:                 0.055     0.055   0.0% |
 Poisson:                                    0.381     0.019   0.0% |
  Communicate from 1D:                       0.056     0.056   0.0% |
  Communicate from 2D:                       0.056     0.056   0.0% |
  Communicate to 1D:                         0.058     0.058   0.0% |
  Communicate to 2D:                         0.067     0.067   0.0% |
  FFT 1D:                                    0.048     0.048   0.0% |
  FFT 2D:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 1.610     1.610   0.0% |
 vbar:                                       0.016     0.016   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               75722.285   115.050   0.2% |
 Apply hamiltonian:                          0.106     0.106   0.0% |
 Direct Minimisation step:               75582.997   163.718   0.2% |
  Get Search Direction:                    479.354   479.354   0.6% |
  Gradient unoccupied orbitals:             64.265    26.496   0.0% |
   Apply hamiltonian:                       22.836    22.836   0.0% |
   Orthonormalize:                          14.933     0.078   0.0% |
    calc_s_matrix:                           2.799     2.799   0.0% |
    inverse-cholesky:                        0.898     0.898   0.0% |
    projections:                             0.040     0.040   0.0% |
    rotate_psi_s:                           11.119    11.119   0.0% |
  Inner loop:                            74846.628   994.599   1.3% ||
   Density:                                 69.725     0.016   0.0% |
    Atomic density matrices:                11.661    11.661   0.0% |
    Mix:                                    47.709    47.709   0.1% |
    Multipole moments:                       0.441     0.441   0.0% |
    Pseudo density:                          9.897     9.880   0.0% |
     Symmetrize density:                     0.018     0.018   0.0% |
   Energy and gradients:                 56251.199   305.624   0.4% |
    KS e/g grid calculations:             1518.649   104.137   0.1% |
     Apply hamiltonian:                   1414.512  1414.512   1.9% ||
    SIC e/g grid calculations:           54200.357   434.111   0.6% |
     Get Pseudo Potential:               41657.662 41657.662  55.0% |---------------------|
     PAW:                                12108.584 12108.584  16.0% |-----|
    Unitary gradients:                     226.569   226.569   0.3% |
   Hamiltonian:                           1183.089     2.220   0.0% |
    Atomic:                                  0.165     0.162   0.0% |
     XC Correction:                          0.003     0.003   0.0% |
    Calculate atomic Hamiltonians:           0.213     0.213   0.0% |
    Communicate:                            31.943    31.943   0.0% |
    Hartree integrate/restrict:             40.289    40.289   0.1% |
    New Kinetic Energy:                     38.383    38.383   0.1% |
    Poisson:                               202.097     9.812   0.0% |
     Communicate from 1D:                   33.754    33.754   0.0% |
     Communicate from 2D:                   28.640    28.640   0.0% |
     Communicate to 1D:                     30.373    30.373   0.0% |
     Communicate to 2D:                     37.125    37.125   0.0% |
     FFT 1D:                                24.558    24.558   0.0% |
     FFT 2D:                                37.835    37.835   0.0% |
    XC 3D grid:                            861.962   861.962   1.1% |
    vbar:                                    5.818     5.818   0.0% |
   Unitary matrix:                           5.488     5.488   0.0% |
   Update Kohn-Sham energy:              16342.471     0.456   0.0% |
    Density:                               790.055     0.226   0.0% |
     Atomic density matrices:               41.025    41.025   0.1% |
     Mix:                                  621.320   621.320   0.8% |
     Multipole moments:                      2.183     2.183   0.0% |
     Pseudo density:                       125.302   125.075   0.2% |
      Symmetrize density:                    0.226     0.226   0.0% |
    Hamiltonian:                         15551.960    28.236   0.0% |
     Atomic:                                 2.293     2.256   0.0% |
      XC Correction:                         0.038     0.038   0.0% |
     Calculate atomic Hamiltonians:          2.795     2.795   0.0% |
     Communicate:                          441.011   441.011   0.6% |
     Hartree integrate/restrict:           531.563   531.563   0.7% |
     New Kinetic Energy:                   532.009   532.009   0.7% |
     Poisson:                             2635.904   128.228   0.2% |
      Communicate from 1D:                 442.659   442.659   0.6% |
      Communicate from 2D:                 374.380   374.380   0.5% |
      Communicate to 1D:                   381.088   381.088   0.5% |
      Communicate to 2D:                   484.421   484.421   0.6% |
      FFT 1D:                              328.804   328.804   0.4% |
      FFT 2D:                              496.324   496.324   0.7% |
     XC 3D grid:                         11301.451 11301.451  14.9% |-----|
     vbar:                                  76.696    76.696   0.1% |
   projections:                              0.058     0.058   0.0% |
  Orthonormalize:                           29.032     0.177   0.0% |
   calc_s_matrix:                            5.540     5.540   0.0% |
   inverse-cholesky:                         3.059     3.059   0.0% |
   projections:                              0.084     0.084   0.0% |
   rotate_psi_s:                            20.172    20.172   0.0% |
 Initial Localization:                      15.161    15.161   0.0% |
 Inner loop:                                 6.478     0.387   0.0% |
  Energy and gradients:                      4.933     0.029   0.0% |
   KS e/g grid calculations:                 0.112     0.009   0.0% |
    Apply hamiltonian:                       0.103     0.103   0.0% |
   SIC e/g grid calculations:                4.773     0.044   0.0% |
    Get Pseudo Potential:                    3.638     3.638   0.0% |
    PAW:                                     1.090     1.090   0.0% |
   Unitary gradients:                        0.020     0.020   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.157     0.000   0.0% |
   Density:                                  0.071     0.000   0.0% |
    Atomic density matrices:                 0.008     0.008   0.0% |
    Mix:                                     0.052     0.052   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.011     0.011   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.086     0.001   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.032     0.032   0.0% |
    Hartree integrate/restrict:              0.043     0.043   0.0% |
    New Kinetic Energy:                      0.038     0.038   0.0% |
    Poisson:                                 0.208     0.011   0.0% |
     Communicate from 1D:                    0.034     0.034   0.0% |
     Communicate from 2D:                    0.029     0.029   0.0% |
     Communicate to 1D:                      0.031     0.031   0.0% |
     Communicate to 2D:                      0.038     0.038   0.0% |
     FFT 1D:                                 0.027     0.027   0.0% |
     FFT 2D:                                 0.039     0.039   0.0% |
    XC 3D grid:                              0.754     0.754   0.0% |
    vbar:                                    0.009     0.009   0.0% |
 Orthonormalize:                             0.081     0.000   0.0% |
  Orthonormalize:                            0.081     0.001   0.0% |
   calc_s_matrix:                            0.031     0.031   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.046     0.046   0.0% |
 SIC e/g grid calculations:                  2.414     0.041   0.0% |
  Get Pseudo Potential:                      1.825     1.825   0.0% |
  PAW:                                       0.548     0.548   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      35.747    35.747   0.0% |
-------------------------------------------------------------------
Total:                                             75760.315 100.0%

Memory usage: 4.05 GiB
Date: Thu Aug 24 04:33:53 2023
