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

User:   aes38@compute-43
Date:   Wed Aug 23 07:29:16 2023
Arch:   x86_64
Pid:    462474
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/mixed.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: 329.61 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: 329.61 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 07:54:48   -22.310519  -0.01  -5.09c   -0.0000
iter:   2 08:01:59   -22.461890  -0.71  -5.12c   -0.0000
iter:   3 08:07:44   -22.470688  -0.32  -5.81c   -0.0000
iter:   4 08:14:37   -22.483159  -0.47  -5.85c   -0.0000
iter:   5 08:21:26   -22.453442  +0.87  -4.84c   -0.0000
iter:   6 08:26:00   -22.484581  +0.04  -5.48c   -0.0000
iter:   7 08:30:48   -22.489529  -0.81  -5.81c   -0.0000
iter:   8 08:35:46   -22.490491c -1.37  -5.61c   -0.0000
iter:   9 08:39:52   -22.489036c -0.38  -4.64c   -0.0000
iter:  10 08:44:34   -22.490820c -1.68  -5.73c   -0.0000
iter:  11 08:46:32   -22.490934c -2.26  -5.84c   -0.0000
iter:  12 08:50:58   -22.490931c -1.92  -5.44c   -0.0000
iter:  13 08:51:41   -22.490829c -1.43  -3.95    -0.0000
iter:  14 08:52:25   -22.490986c -2.81  -4.33c   -0.0000
iter:  15 08:53:08   -22.490993c -3.60  -4.49c   -0.0000
iter:  16 08:53:52   -22.490993c -3.16  -4.46c   -0.0000
iter:  17 08:54:36   -22.490984c -2.52  -4.41c   -0.0000
iter:  18 08:55:19   -22.490995c -3.42  -4.86c   -0.0000
iter:  19 08:56:03   -22.490997c -5.29  -5.12c   -0.0000
iter:  20 08:56:47   -22.490997c -6.03  -5.59c   -0.0000
iter:  21 08:57:32   -22.490997c -5.44  -5.27c   -0.0000
iter:  22 08:58:16   -22.490997c -4.08  -5.56c   -0.0000
iter:  23 08:59:01   -22.490997c -5.68  -5.83c   -0.0000
iter:  24 08:59:44   -22.490997c -7.03  -6.32c   -0.0000
iter:  25 09:00:28   -22.490997c -6.24  -6.00c   -0.0000
iter:  26 09:01:13   -22.490997c -5.93  -6.32c   -0.0000
iter:  27 09:01:58   -22.490997c -5.06  -5.79c   -0.0000
iter:  28 09:02:42   -22.490997c -7.22  -6.15c   -0.0000
iter:  29 09:03:26   -22.490997c -6.16  -6.36c   -0.0000
iter:  30 09:04:10   -22.490997c -5.64  -5.87c   -0.0000
iter:  31 09:04:55   -22.490997c -5.34  -5.77c   -0.0000
iter:  32 09:05:38   -22.490997c -4.72  -5.49c   -0.0000
iter:  33 09:06:23   -22.490997c -6.29  -5.96c   -0.0000
iter:  34 09:07:07   -22.490997c -5.49  -5.82c   -0.0000
iter:  35 09:07:51   -22.490997c -4.88  -5.50c   -0.0000
iter:  36 09:09:30   -22.490997c -4.64  -5.33c   -0.0000
iter:  37 09:10:13   -22.490997c -4.28  -5.43c   -0.0000
iter:  38 09:10:56   -22.490997c -5.59  -5.85c   -0.0000
iter:  39 09:11:40   -22.490997c -5.43  -5.81c   -0.0000
iter:  40 09:12:24   -22.490997c -5.04  -5.61c   -0.0000
iter:  41 09:14:42   -22.490997c -4.77  -5.51c   -0.0000
iter:  42 09:15:26   -22.490997c -4.32  -5.47c   -0.0000
iter:  43 09:16:08   -22.490997c -5.71  -5.72c   -0.0000
iter:  44 09:16:51   -22.490997c -7.05  -5.87c   -0.0000
iter:  45 09:17:35   -22.490997c -6.01  -5.71c   -0.0000
iter:  46 09:19:33   -22.490997c -5.04  -5.61c   -0.0000
iter:  47 09:20:16   -22.490997c -5.94  -5.65c   -0.0000
iter:  48 09:22:30   -22.490997c -5.71  -5.39c   -0.0000
iter:  49 09:23:13   -22.490997c -5.70  -5.31c   -0.0000
iter:  50 09:25:47   -22.490997c -4.38  -5.90c   -0.0000
iter:  51 09:27:45   -22.490997c -4.62  -5.68c   -0.0000
iter:  52 09:28:29   -22.490997c -5.47  -5.39c   -0.0000
iter:  53 09:30:27   -22.490997c -5.63  -5.55c   -0.0000
iter:  54 09:31:11   -22.490997c -6.07  -5.67c   -0.0000
iter:  55 09:33:08   -22.490997c -4.80  -5.36c   -0.0000
iter:  56 09:33:53   -22.490997c -5.16  -5.68c   -0.0000
iter:  57 09:34:36   -22.490997c -5.84  -5.62c   -0.0000
iter:  58 09:35:19   -22.490997c -5.69  -5.58c   -0.0000
iter:  59 09:37:18   -22.490997c -5.40  -5.31c   -0.0000
iter:  60 09:38:02   -22.490997c -4.66  -5.46c   -0.0000
iter:  61 09:40:00   -22.490997c -4.49  -5.52c   -0.0000
iter:  62 09:40:43   -22.490997c -6.70  -5.31c   -0.0000
iter:  63 09:42:43   -22.490997c -5.94  -5.17c   -0.0000
iter:  64 09:43:26   -22.490997c -5.13  -5.37c   -0.0000
iter:  65 09:45:26   -22.490997c -4.25  -5.19c   -0.0000
iter:  66 09:46:08   -22.490997c -5.44  -5.31c   -0.0000
iter:  67 09:48:06   -22.490997c -5.58  -5.22c   -0.0000
iter:  68 09:48:49   -22.490997c -5.51  -5.47c   -0.0000
iter:  69 09:50:49   -22.490997c -4.00  -5.28c   -0.0000
iter:  70 09:51:33   -22.490997c -5.18  -5.45c   -0.0000
iter:  71 09:53:30   -22.490997c -5.90  -5.41c   -0.0000
iter:  72 09:54:13   -22.490997c -5.69  -5.76c   -0.0000
iter:  73 09:54:58   -22.490997c -4.40  -5.38c   -0.0000
iter:  74 09:55:41   -22.490997c -6.17  -5.83c   -0.0000
iter:  75 09:56:25   -22.490997c -6.77  -6.63c   -0.0000
iter:  76 09:58:05   -22.490997c -5.56  -5.32c   -0.0000
iter:  77 09:58:49   -22.490997c -6.76  -6.09c   -0.0000
iter:  78 09:59:32   -22.490997c -6.14  -5.96c   -0.0000
iter:  79 10:00:16   -22.490997c -4.54  -5.78c   -0.0000
iter:  80 10:01:00   -22.490997c -5.40  -6.38c   -0.0000
iter:  81 10:02:59   -22.490997c -6.50  -5.07c   -0.0000
iter:  82 10:03:43   -22.490997c -6.17  -6.44c   -0.0000
iter:  83 10:05:41   -22.490997c -5.85  -5.07c   -0.0000
iter:  84 10:08:14   -22.490997c -4.02  -4.96c   -0.0000
iter:  85 10:08:58   -22.490997c -4.48  -5.44c   -0.0000
iter:  86 10:12:10   -22.490997c -4.64  -5.53c   -0.0000
iter:  87 10:14:44   -22.490997c -5.31  -5.60c   -0.0000
iter:  88 10:15:27   -22.490997c -6.28  -6.41c   -0.0000
iter:  89 10:16:09   -22.490997c -6.14  -6.20c   -0.0000
iter:  90 10:16:51   -22.490997c -6.67  -6.26c   -0.0000
iter:  91 10:17:34   -22.490997c -7.39  -6.26c   -0.0000
iter:  92 10:20:08   -22.490997c -4.99  -5.48c   -0.0000
iter:  93 10:20:53   -22.490997c -6.47  -5.88c   -0.0000
iter:  94 10:23:27   -22.490997c -4.47  -5.35c   -0.0000
iter:  95 10:25:25   -22.490997c -6.27  -4.92c   -0.0000
iter:  96 10:27:59   -22.490996c -3.63  -5.31c   +0.0000
iter:  97 10:31:48   -22.490994c -3.11  -5.24c   +0.0000
iter:  98 10:35:03   -22.490997c -6.24  -5.42c   +0.0000
iter:  99 10:35:46   -22.490997c -7.35  -6.01c   +0.0000
iter: 100 10:38:23   -22.490997c -4.64  -5.12c   +0.0000
iter: 101 10:41:36   -22.490997c -5.66  -5.32c   +0.0000
iter: 102 10:44:11   -22.490997c -5.25  -5.40c   +0.0000
iter: 103 10:44:55   -22.490997c -6.29  -5.96c   +0.0000
iter: 104 10:47:31   -22.490997c -5.47  -5.70c   +0.0000
iter: 105 10:48:14   -22.490997c -6.91  -6.15c   +0.0000
iter: 106 10:50:13   -22.490997c -5.14  -4.99c   +0.0000
iter: 107 10:52:47   -22.490997c -5.33  -5.38c   +0.0000
iter: 108 10:53:31   -22.490997c -3.91  -5.42c   +0.0000
iter: 109 10:57:39   -22.490991c -2.96  -5.45c   +0.0000
iter: 110 11:01:29   -22.490996c -3.58  -5.28c   +0.0000
iter: 111 11:03:44   -22.490997c -4.28  -5.23c   +0.0000
iter: 112 11:04:28   -22.490997c -6.02  -5.96c   +0.0000
iter: 113 11:06:25   -22.490997c -5.48  -4.89c   +0.0000
iter: 114 11:14:24   -22.489922c -0.62  -4.87c   +0.0000
iter: 115 11:21:50   -22.490997c -4.54  -4.65c   +0.0000
iter: 116 11:25:37   -22.490986c -2.57  -6.16c   +0.0000
iter: 117 11:28:31   -22.490997c -5.74  -5.66c   +0.0000
iter: 118 11:29:16   -22.490997c -6.14  -6.31c   +0.0000
iter: 119 11:30:00   -22.490997c -4.87  -5.59c   +0.0000
iter: 120 11:32:35   -22.490997c -4.78  -5.14c   +0.0000
iter: 121 11:34:33   -22.490997c -4.53  -5.11c   +0.0000
iter: 122 11:37:45   -22.490997c -4.33  -4.87c   +0.0000
iter: 123 11:40:20   -22.490997c -5.93  -5.68c   +0.0000
iter: 124 11:42:55   -22.490997c -5.66  -5.47c   +0.0000
iter: 125 11:43:39   -22.490997c -5.13  -5.75c   +0.0000
iter: 126 11:46:50   -22.490997c -4.91  -5.39c   +0.0000
iter: 127 11:47:32   -22.490997c -6.89  -5.86c   +0.0000
iter: 128 11:50:06   -22.490997c -4.36  -5.23c   +0.0000
iter: 129 11:52:40   -22.490997c -6.55  -5.46c   +0.0000
iter: 130 11:53:23   -22.490997c -6.32  -6.01c   +0.0000
iter: 131 11:56:13   -22.490996c -3.74  -5.61c   +0.0000
iter: 132 11:58:47   -22.490997c -6.74  -4.96c   +0.0000
iter: 133 11:59:31   -22.490997c -5.37  -5.60c   +0.0000
iter: 134 12:03:02   -22.490997c -5.83  -5.14c   +0.0000
iter: 135 12:05:36   -22.490997c -4.20  -5.36c   +0.0000
iter: 136 12:07:51   -22.490997c -4.82  -5.66c   +0.0000
iter: 137 12:08:35   -22.490997c -6.81  -5.93c   +0.0000
iter: 138 12:09:18   -22.490997c -5.78  -5.81c   +0.0000
iter: 139 12:12:28   -22.490997c -4.93  -4.24c   +0.0000
iter: 140 12:13:12   -22.490997c -6.17  -5.63c   +0.0000
iter: 141 12:16:20   -22.490997c -4.15  -5.13c   +0.0000
iter: 142 12:19:30   -22.490997c -7.06  -4.90c   +0.0000
iter: 143 12:20:12   -22.490997c -6.42  -5.66c   +0.0000
iter: 144 12:22:46   -22.490997c -6.22  -5.51c   +0.0000
iter: 145 12:25:56   -22.490997c -5.50  -5.78c   +0.0000
iter: 146 12:26:40   -22.490997c -4.56  -5.75c   +0.0000
iter: 147 12:27:23   -22.490997c -6.06  -6.27c   +0.0000
iter: 148 12:29:19   -22.490997c -6.03  -5.19c   +0.0000
iter: 149 12:30:03   -22.490997c -5.11  -5.59c   +0.0000
iter: 150 12:32:39   -22.490997c -5.78  -5.85c   +0.0000
iter: 151 12:34:56   -22.490997c -4.45  -5.16c   +0.0000
iter: 152 12:37:12   -22.490997c -6.51  -4.98c   +0.0000
iter: 153 12:37:56   -22.490997c -5.46  -5.57c   +0.0000
iter: 154 12:41:26   -22.490997c -4.36  -3.12    +0.0000
iter: 155 12:44:02   -22.490997c -5.70  -5.43c   +0.0000
iter: 156 12:46:55   -22.490997c -5.41  -5.07c   +0.0000
iter: 157 12:50:06   -22.490997c -5.96  -5.21c   +0.0000
iter: 158 12:52:39   -22.490997c -5.32  -5.39c   +0.0000
iter: 159 12:55:15   -22.490997c -4.89  -5.50c   +0.0000
iter: 160 12:55:59   -22.490997c -6.31  -6.08c   +0.0000
iter: 161 12:56:43   -22.490997c -6.01  -5.85c   +0.0000
iter: 162 13:00:58   -22.490996c -4.16  -6.05c   +0.0000
iter: 163 13:04:33   -22.490997c -5.19  -5.89c   -0.0000
iter: 164 13:05:16   -22.490997c -4.21  -5.61c   -0.0000
iter: 165 13:06:00   -22.490997c -6.28  -6.15c   -0.0000
iter: 166 13:08:13   -22.490997c -5.26  -5.36c   -0.0000
iter: 167 13:08:56   -22.490997c -5.43  -6.30c   -0.0000
iter: 168 13:12:26   -22.490997c -4.16  -4.52c   -0.0000
iter: 169 13:15:56   -22.490997c -4.45  -4.58c   +0.0000
iter: 170 13:16:38   -22.490997c -3.85  -5.32c   +0.0000
iter: 171 13:17:23   -22.490997c -6.34  -5.61c   +0.0000
iter: 172 13:19:21   -22.490997c -6.46  -5.36c   +0.0000
iter: 173 13:22:52   -22.490997c -4.58  -5.14c   +0.0000
iter: 174 13:26:21   -22.490997c -5.15  -5.00c   +0.0000
iter: 175 13:28:36   -22.490996c -3.65  -5.40c   +0.0000
iter: 176 13:29:20   -22.490997c -7.13  -5.32c   +0.0000
iter: 177 13:30:03   -22.490997c -6.93  -6.00c   +0.0000
iter: 178 13:33:31   -22.490995c -3.48  -5.48c   +0.0000
iter: 179 13:37:01   -22.490997c -5.52  -4.73c   -0.0000
iter: 180 13:39:34   -22.490997c -4.18  -5.59c   -0.0000
iter: 181 13:40:18   -22.490997c -4.33  -5.64c   +0.0000
iter: 182 13:41:03   -22.490997c -6.92  -5.73c   +0.0000
iter: 183 13:41:46   -22.490997c -6.35  -5.86c   +0.0000
iter: 184 13:44:22   -22.490997c -4.24  -5.62c   -0.0000
iter: 185 13:46:57   -22.490997c -5.66  -5.66c   -0.0000
iter: 186 13:47:40   -22.490997c -5.03  -5.83c   -0.0000
iter: 187 13:48:24   -22.490997c -5.31  -5.88c   -0.0000
iter: 188 13:51:37   -22.490997c -4.26  -5.01c   -0.0000
iter: 189 13:54:47   -22.490992c -2.92  -5.96c   -0.0000
iter: 190 13:57:43   -22.490990c -2.75  -4.28c   -0.0000
iter: 191 14:00:17   -22.490997c -6.08  -5.33c   -0.0000
iter: 192 14:01:01   -22.490997c -6.84  -5.79c   -0.0000
iter: 193 14:05:02   -22.490995c -3.23  -4.62c   -0.0000
iter: 194 14:07:57   -22.490997c -5.43  -5.68c   -0.0000
iter: 195 14:10:33   -22.490997c -4.45  -5.41c   -0.0000
iter: 196 14:11:17   -22.490997c -3.95  -5.31c   -0.0000
iter: 197 14:12:01   -22.490997c -5.41  -5.80c   -0.0000
iter: 198 14:12:46   -22.490997c -6.75  -5.87c   -0.0000
iter: 199 14:17:41   -22.490958c -2.04  -5.10c   -0.0000
iter: 200 14:21:57   -22.490997c -4.37  -5.84c   -0.0000
iter: 201 14:24:30   -22.490997c -4.14  -5.47c   -0.0000
iter: 202 14:27:05   -22.490997c -3.99  -5.46c   -0.0000
iter: 203 14:30:18   -22.490997c -5.03  -5.98c   -0.0000
iter: 204 14:32:35   -22.490997c -5.60  -5.25c   -0.0000
iter: 205 14:33:20   -22.490997c -5.76  -5.77c   -0.0000
iter: 206 14:34:04   -22.490997c -6.06  -5.67c   -0.0000
iter: 207 14:36:40   -22.490997c -4.83  -5.72c   -0.0000
iter: 208 14:37:23   -22.490997c -4.42  -5.65c   -0.0000
iter: 209 14:39:22   -22.490997c -5.66  -5.15c   -0.0000
iter: 210 14:43:08   -22.490992c -2.90  -5.41c   -0.0000
iter: 211 14:46:39   -22.490997c -5.22  -5.34c   -0.0000
iter: 212 14:47:21   -22.490997c -5.58  -5.70c   -0.0000
iter: 213 14:49:38   -22.490997c -5.89  -5.54c   -0.0000
iter: 214 14:50:22   -22.490997c -7.38  -5.65c   -0.0000
iter: 215 14:54:37   -22.490996c -3.54  -6.23c   -0.0000
iter: 216 14:58:09   -22.490997c -4.64  -5.11c   -0.0000
iter: 217 15:00:42   -22.490997c -4.41  -5.92c   -0.0000
iter: 218 15:01:25   -22.490997c -4.94  -5.64c   -0.0000
iter: 219 15:02:09   -22.490997c -6.15  -6.00c   -0.0000
iter: 220 15:02:53   -22.490997c -6.12  -5.83c   -0.0000
iter: 221 15:03:36   -22.490997c -6.31  -6.01c   -0.0000
iter: 222 15:04:20   -22.490997c -5.64  -5.77c   -0.0000
iter: 223 15:05:03   -22.490997c -5.64  -5.54c   -0.0000
iter: 224 15:07:20   -22.490997c -4.53  -5.40c   -0.0000
iter: 225 15:09:37   -22.490997c -5.36  -5.48c   -0.0000
iter: 226 15:11:53   -22.490997c -5.50  -5.53c   -0.0000
iter: 227 15:12:36   -22.490997c -5.73  -5.54c   -0.0000
iter: 228 15:15:11   -22.490997c -4.34  -5.24c   -0.0000
iter: 229 15:17:43   -22.490997c -4.73  -5.41c   -0.0000
iter: 230 15:18:26   -22.490996c -3.69  -5.33c   -0.0000
iter: 231 15:19:09   -22.490997c -5.63  -5.79c   -0.0000
iter: 232 15:22:19   -22.490997c -6.99  -6.02c   -0.0000
iter: 233 15:23:01   -22.490997c -7.10  -5.78c   -0.0000
iter: 234 15:25:15   -22.490997c -5.83  -5.38c   -0.0000
iter: 235 15:25:58   -22.490997c -6.01  -5.32c   -0.0000
iter: 236 15:28:30   -22.490997c -4.94  -5.18c   -0.0000
iter: 237 15:31:02   -22.490997c -6.15  -5.34c   -0.0000
iter: 238 15:31:45   -22.490997c -4.62  -5.29c   -0.0000
iter: 239 15:33:43   -22.490997c -6.62  -5.42c   -0.0000
iter: 240 15:34:26   -22.490997c -5.17  -5.58c   -0.0000
iter: 241 15:35:10   -22.490997c -5.60  -5.48c   -0.0000
iter: 242 15:37:47   -22.490997c -4.84  -5.38c   -0.0000
iter: 243 15:40:59   -22.490997c -5.63  -5.55c   -0.0000
iter: 244 15:41:42   -22.490997c -4.72  -5.43c   -0.0000
iter: 245 15:43:40   -22.490997c -4.62  -5.30c   -0.0000
iter: 246 15:45:58   -22.490997c -5.89  -5.31c   -0.0000
iter: 247 15:48:17   -22.490997c -5.39  -5.90c   -0.0000
iter: 248 15:49:02   -22.490997c -6.01  -6.08c   -0.0000
iter: 249 15:49:46   -22.490997c -6.12  -6.19c   -0.0000
iter: 250 15:50:30   -22.490997c -6.58  -6.00c   -0.0000
iter: 251 15:51:14   -22.490997c -5.51  -6.19c   -0.0000
iter: 252 15:51:58   -22.490997c -6.83  -6.74c   -0.0000
iter: 253 15:52:43   -22.490997c -7.84c -6.71c   -0.0000

Occupied states converged after 1226 KS and 1557 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:52:48   -9.634674     2.1e-01
iter:   2  15:52:55   -9.644194     8.1e-02
iter:   3  15:53:02   -9.646069     1.2e+00
iter:   4  15:53:10   -9.646456     1.0e+00
iter:   5  15:53:18   -9.646192     8.5e-01
iter:   6  15:53:25   -9.646190     5.3e-01
iter:   7  15:53:33   -9.645612     2.1e+00
iter:   8  15:53:40   -9.645539     2.4e+00
iter:   9  15:53:48   -9.644801     5.0e+00
iter:  10  15:53:56   -9.646553     3.5e-01
iter:  11  15:54:03   -9.646840     3.3e-01
iter:  12  15:54:11   -9.646907     4.6e-01
iter:  13  15:54:19   -9.646842     6.6e-01
iter:  14  15:54:27   -9.645708     4.0e+00
iter:  15  15:54:35   -9.647087     6.9e-02
iter:  16  15:54:42   -9.647104     4.8e-02
iter:  17  15:54:49   -9.647098     1.0e-01
iter:  18  15:54:57   -9.647109     6.7e-02
iter:  19  15:55:05   -9.647035     2.5e-01
iter:  20  15:55:13   -9.647127     3.2e-03
iter:  21  15:55:20   -9.647130     5.7e-03
iter:  22  15:55:28   -9.647123     3.3e-02
iter:  23  15:55:36   -9.647062     2.2e-01
iter:  24  15:55:43   -9.647132     4.5e-03
iter:  25  15:55:51   -9.647135     2.8e-03
iter:  26  15:55:58   -9.647108     9.3e-02
iter:  27  15:56:06   -9.647111     8.5e-02
iter:  28  15:56:13   -9.647137     1.2e-02
iter:  29  15:56:22   -9.647139     6.8e-03
iter:  30  15:56:29   -9.647135     1.7e-02
iter:  31  15:56:37   -9.647119     5.2e-02
iter:  32  15:56:45   -9.647135     5.6e-03
iter:  33  15:56:52   -9.647137     2.3e-04

Unoccupied orbitals converged after 33 iterations

Converged after 253 iterations.

Dipole moment: (0.000000, 0.000000, -0.000006) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.037082)
   1 C  ( 0.000000,  0.000000, -0.037086)
   2 H  ( 0.000000,  0.000000,  0.000620)
   3 H  ( 0.000000,  0.000000,  0.000620)
   4 H  ( 0.000000,  0.000000,  0.000620)
   5 H  ( 0.000000,  0.000000,  0.000620)

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

Kinetic:        +28.930672
Potential:      -28.389349
External:        +0.000000
XC:             -26.616745
Entropy (-ST):   +0.000000
Local:           +0.085190
SIC:             +3.499235
--------------------------
Free energy:    -22.490997
Extrapolated:   -22.490997

Spin contamination: 0.450482 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.48055    1.00000    -27.30692    1.00000
    1    -21.87727    1.00000    -21.78125    1.00000
    2    -18.94906    1.00000    -18.95711    1.00000
    3    -17.90889    1.00000    -17.32895    1.00000
    4    -15.68400    1.00000    -15.63932    1.00000
    5     -3.43425    1.00000    -13.68312    1.00000
    6     -7.66722    0.00000     -1.98864    0.00000
    7     -0.73718    0.00000     -0.36199    0.00000
    8     -0.29476    0.00000      0.11302    0.00000
    9     -0.14415    0.00000      0.15948    0.00000
   10     -0.08880    0.00000      0.36741    0.00000
   11      0.36381    0.00000      0.54011    0.00000
   12      0.38259    0.00000      0.64281    0.00000
   13      0.44540    0.00000      0.70759    0.00000
   14      0.49373    0.00000      0.72225    0.00000
   15      0.57288    0.00000      0.77026    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
    3    -23.46170    1.00000    5    -19.41483    1.00000
    2    -19.60953    1.00000    2    -19.41482    1.00000
    1    -19.60953    1.00000    1    -19.41481    1.00000
    5    -19.60951    1.00000    0    -19.41480    1.00000
    0    -19.60951    1.00000    4    -18.51872    1.00000
    6     -7.66703    0.00000    3    -18.51869    1.00000
    4     -3.43425    1.00000    6     -1.98011    0.00000
    7     -0.61153    0.00000    7     -0.35645    0.00000
    8     -0.23711    0.00000    8      0.11684    0.00000
    9     -0.14376    0.00000    9      0.16452    0.00000
   10     -0.08899    0.00000   10      0.36740    0.00000
   12      0.38243    0.00000   11      0.54670    0.00000
   11      0.38600    0.00000   12      0.64281    0.00000
   15      0.40360    0.00000   14      0.69582    0.00000
   13      0.44523    0.00000   15      0.71241    0.00000
   14      0.45743    0.00000   13      0.76235    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.592605  -9.725668  -0.133063    1.000  1.000
band:   1    9.592607  -9.725669  -0.133062    1.000  1.000
band:   2    9.592607  -9.725670  -0.133062    1.000  1.000
band:   3   10.611502 -10.837002  -0.225500    1.000  1.000
band:   4    4.262185  -5.536556  -1.274371    1.000  1.000
band:   5    9.592606  -9.725668  -0.133063    1.000  1.000
---------------------------------------------------------
Total       53.244113 -55.276234  -2.032121


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.586596  -9.732421  -0.145825    1.000  1.000
band:   1    9.586596  -9.732421  -0.145825    1.000  1.000
band:   2    9.586595  -9.732421  -0.145825    1.000  1.000
band:   3    8.824869  -9.266777  -0.441907    1.000  1.000
band:   4    8.824875  -9.266782  -0.441907    1.000  1.000
band:   5    9.586595  -9.732420  -0.145825    1.000  1.000
---------------------------------------------------------
Total       55.996128 -57.463241  -1.467114


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.279     0.279   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.251     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:                                0.126     0.126   0.0% |
 Hartree integrate/restrict:                 0.142     0.142   0.0% |
 Poisson:                                    0.649     0.054   0.0% |
  Communicate from 1D:                       0.122     0.122   0.0% |
  Communicate from 2D:                       0.108     0.108   0.0% |
  Communicate to 1D:                         0.075     0.075   0.0% |
  Communicate to 2D:                         0.184     0.184   0.0% |
  FFT 1D:                                    0.052     0.052   0.0% |
  FFT 2D:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 2.321     2.321   0.0% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               30448.120    16.310   0.1% |
 Apply hamiltonian:                          1.162     1.162   0.0% |
 Direct Minimisation step:               30364.946   351.902   1.2% |
  Get Search Direction:                   2601.100  2601.100   8.5% |--|
  Gradient unoccupied orbitals:             34.033     7.600   0.0% |
   Apply hamiltonian:                       22.367    22.367   0.1% |
   Orthonormalize:                           4.066     0.036   0.0% |
    calc_s_matrix:                           0.491     0.491   0.0% |
    inverse-cholesky:                        2.162     2.162   0.0% |
    projections:                             0.004     0.004   0.0% |
    rotate_psi_s:                            1.373     1.373   0.0% |
  Inner loop:                            27343.238   218.017   0.7% |
   Density:                                  0.635     0.000   0.0% |
    Atomic density matrices:                 0.106     0.106   0.0% |
    Mix:                                     0.465     0.465   0.0% |
    Multipole moments:                       0.038     0.038   0.0% |
    Pseudo density:                          0.026     0.026   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 22483.390    28.521   0.1% |
    KS e/g grid calculations:             1286.718    16.735   0.1% |
     Apply hamiltonian:                   1269.984  1269.984   4.2% |-|
    SIC e/g grid calculations:           21066.238    37.730   0.1% |
     Get Pseudo Potential:               17875.954 17875.954  58.6% |----------------------|
     PAW:                                 3152.554  3152.554  10.3% |---|
    Unitary gradients:                     101.913   101.913   0.3% |
   Hamiltonian:                              7.273     0.003   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.243     0.243   0.0% |
    Hartree integrate/restrict:              0.236     0.236   0.0% |
    New Kinetic Energy:                      0.939     0.939   0.0% |
    Poisson:                                 1.237     0.054   0.0% |
     Communicate from 1D:                    0.265     0.265   0.0% |
     Communicate from 2D:                    0.189     0.189   0.0% |
     Communicate to 1D:                      0.170     0.170   0.0% |
     Communicate to 2D:                      0.315     0.315   0.0% |
     FFT 1D:                                 0.102     0.102   0.0% |
     FFT 2D:                                 0.142     0.142   0.0% |
    XC 3D grid:                              4.585     4.585   0.0% |
    vbar:                                    0.028     0.028   0.0% |
   Unitary matrix:                           0.860     0.860   0.0% |
   Update Kohn-Sham energy:               4633.063     0.098   0.0% |
    Density:                               363.683     0.038   0.0% |
     Atomic density matrices:               58.164    58.164   0.2% |
     Mix:                                  263.819   263.819   0.9% |
     Multipole moments:                     15.496    15.496   0.1% |
     Pseudo density:                        26.167    26.122   0.1% |
      Symmetrize density:                    0.045     0.045   0.0% |
    Hamiltonian:                          4269.282     3.104   0.0% |
     Atomic:                                 0.416     0.411   0.0% |
      XC Correction:                         0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:          0.508     0.508   0.0% |
     Communicate:                          166.304   166.304   0.5% |
     Hartree integrate/restrict:           141.210   141.210   0.5% |
     New Kinetic Energy:                   524.427   524.427   1.7% ||
     Poisson:                              703.289    37.616   0.1% |
      Communicate from 1D:                 122.740   122.740   0.4% |
      Communicate from 2D:                 132.521   132.521   0.4% |
      Communicate to 1D:                    88.838    88.838   0.3% |
      Communicate to 2D:                   144.358   144.358   0.5% |
      FFT 1D:                               70.775    70.775   0.2% |
      FFT 2D:                              106.439   106.439   0.3% |
     XC 3D grid:                          2718.676  2718.676   8.9% |---|
     vbar:                                  11.348    11.348   0.0% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           34.673     0.105   0.0% |
   calc_s_matrix:                            4.718     4.718   0.0% |
   inverse-cholesky:                        18.283    18.283   0.1% |
   projections:                              0.050     0.050   0.0% |
   rotate_psi_s:                            11.517    11.517   0.0% |
 Initial Localization:                      19.541    19.541   0.1% |
 Inner loop:                                32.273     0.524   0.0% |
  Energy and gradients:                     28.039     0.018   0.0% |
   KS e/g grid calculations:                 1.076     0.018   0.0% |
    Apply hamiltonian:                       1.057     1.057   0.0% |
   SIC e/g grid calculations:               26.795     0.050   0.0% |
    Get Pseudo Potential:                   22.715    22.715   0.1% |
    PAW:                                     4.030     4.030   0.0% |
   Unitary gradients:                        0.150     0.150   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   3.710     0.000   0.0% |
   Density:                                  0.356     0.000   0.0% |
    Atomic density matrices:                 0.121     0.121   0.0% |
    Mix:                                     0.207     0.207   0.0% |
    Multipole moments:                       0.012     0.012   0.0% |
    Pseudo density:                          0.016     0.016   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.354     0.002   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.122     0.122   0.0% |
    Hartree integrate/restrict:              0.110     0.110   0.0% |
    New Kinetic Energy:                      0.425     0.425   0.0% |
    Poisson:                                 0.546     0.022   0.0% |
     Communicate from 1D:                    0.085     0.085   0.0% |
     Communicate from 2D:                    0.110     0.110   0.0% |
     Communicate to 1D:                      0.056     0.056   0.0% |
     Communicate to 2D:                      0.139     0.139   0.0% |
     FFT 1D:                                 0.037     0.037   0.0% |
     FFT 2D:                                 0.097     0.097   0.0% |
    XC 3D grid:                              2.126     2.126   0.0% |
    vbar:                                    0.022     0.022   0.0% |
 Orthonormalize:                             0.132     0.000   0.0% |
  Orthonormalize:                            0.132     0.000   0.0% |
   calc_s_matrix:                            0.016     0.016   0.0% |
   inverse-cholesky:                         0.084     0.084   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.032     0.032   0.0% |
 SIC e/g grid calculations:                 13.756     0.043   0.0% |
  Get Pseudo Potential:                     11.642    11.642   0.0% |
  PAW:                                       2.070     2.070   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      54.931    54.931   0.2% |
-------------------------------------------------------------------
Total:                                             30506.583 100.0%

Memory usage: 1.30 GiB
Date: Wed Aug 23 15:57:43 2023
