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

User:   aes38@compute-81
Date:   Wed Aug 23 07:29:32 2023
Arch:   x86_64
Pid:    581252
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicreal/sixthext
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/sixthext/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. 1. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 337.18 MiB
  Calculator: 126.64 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 46.93 MiB
      Arrays psit_nG: 40.56 MiB
      Eigensolver: 6.34 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: PM,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 337.18 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 09:14:42   -20.550523  -0.00  -1.95    +0.0000
iter:   2 09:26:29   -21.851169  +1.23  -1.91    +0.0000
iter:   3 09:39:53   -21.047057  -0.40  -15.18c   +0.0000
iter:   4 10:04:29   -20.569539  -1.11  -3.82    -0.0000
iter:   5 10:15:33   -20.579443  -1.17  -4.68c   -0.0000
iter:   6 10:25:31   -20.575184  +0.07  -3.93    -0.0000
iter:   7 10:34:47   -20.575644c +0.08  -4.28c   -0.0000
iter:   8 10:42:43   -20.583220  -1.01  -4.02c   -0.0000
iter:   9 10:51:49   -20.583913  -0.93  -3.88    -0.0000
iter:  10 11:01:52   -20.578273c +0.09  -4.22c   -0.0000
iter:  11 11:10:08   -20.583719c -0.52  -4.23c   -0.0000
iter:  12 11:17:32   -20.585341  -1.25  -4.13c   -0.0000
iter:  13 11:25:54   -20.585773c -1.79  -4.66c   -0.0000
iter:  14 11:34:49   -20.585197c -0.88  -4.16c   -0.0000
iter:  15 11:42:48   -20.585244c -0.86  -3.69    -0.0000
iter:  16 11:50:30   -20.586095c -2.22  -4.10c   -0.0000
iter:  17 11:58:31   -20.586129c -1.81  -4.11c   -0.0000
iter:  18 12:05:17   -20.585952c -1.23  -4.77c   -0.0000
iter:  19 12:08:33   -20.584774c -0.55  -4.51c   -0.0000
iter:  20 12:10:51   -20.586347c -2.37  -4.62c   -0.0000
iter:  21 12:13:06   -20.586387c -2.28  -4.41c   -0.0000
iter:  22 12:15:32   -20.586404c -1.96  -4.82c   +0.0000
iter:  23 12:18:17   -20.585600c -0.79  -4.40c   +0.0000
iter:  24 12:18:34   -20.586487c -2.11  -3.92    +0.0000
iter:  25 12:20:58   -20.586537c -2.97  -4.30c   +0.0000
iter:  26 12:23:34   -20.586530c -2.32  -4.17c   +0.0000
iter:  27 12:24:58   -20.586396c -1.50  -5.53c   +0.0000
iter:  28 12:27:25   -20.586564c -2.66  -4.07c   +0.0000
iter:  29 12:27:37   -20.586578c -3.24  -4.21c   -0.0000
iter:  30 12:29:58   -20.586577c -2.68  -4.70c   -0.0000
iter:  31 12:32:57   -20.586419c -1.50  -3.68    -0.0000
iter:  32 12:33:09   -20.586590c -2.96  -4.59c   -0.0000
iter:  33 12:33:22   -20.586597c -4.74  -4.82c   -0.0000
iter:  34 12:33:35   -20.586596c -3.42  -4.52c   -0.0000
iter:  35 12:33:47   -20.586596c -3.31  -4.42c   -0.0000
iter:  36 12:34:00   -20.586573c -2.33  -4.35c   -0.0000
iter:  37 12:34:13   -20.586598c -4.39  -4.84c   -0.0000
iter:  38 12:34:26   -20.586599c -5.30  -5.43c   -0.0000
iter:  39 12:34:39   -20.586598c -4.09  -4.61c   -0.0000
iter:  40 12:34:51   -20.586597c -3.39  -4.77c   -0.0000
iter:  41 12:35:04   -20.586598c -4.30  -4.96c   -0.0000
iter:  42 12:36:22   -20.586598c -5.06  -5.34c   -0.0000
iter:  43 12:36:35   -20.586598c -4.46  -5.14c   -0.0000
iter:  44 12:36:47   -20.586598c -4.05  -4.82c   -0.0000
iter:  45 12:37:00   -20.586598c -4.48  -5.09c   -0.0000
iter:  46 12:37:12   -20.586598c -5.05  -5.57c   -0.0000
iter:  47 12:37:25   -20.586598c -5.16  -5.04c   -0.0000
iter:  48 12:37:37   -20.586598c -4.37  -5.13c   -0.0000
iter:  49 12:39:10   -20.586598c -4.64  -3.01    -0.0000
iter:  50 12:39:22   -20.586598c -4.35  -5.05c   -0.0000
iter:  51 12:39:35   -20.586598c -5.26  -5.67c   -0.0000
iter:  52 12:39:47   -20.586598c -5.24  -5.53c   -0.0000
iter:  53 12:40:39   -20.586598c -5.02  -5.61c   -0.0000
iter:  54 12:42:00   -20.586598c -4.75  -5.27c   -0.0000
iter:  55 12:43:49   -20.586598c -5.42  -4.37c   -0.0000
iter:  56 12:44:02   -20.586598c -5.22  -5.29c   -0.0000
iter:  57 12:46:23   -20.586597c -4.90  -4.42c   -0.0000
iter:  58 12:46:35   -20.586597c -4.52  -5.30c   -0.0000
iter:  59 12:46:48   -20.586597c -5.83  -5.45c   -0.0000
iter:  60 12:47:01   -20.586598c -6.14  -5.58c   -0.0000
iter:  61 12:47:14   -20.586598c -5.41  -5.39c   -0.0000
iter:  62 12:47:27   -20.586598c -4.84  -5.08c   -0.0000
iter:  63 12:49:36   -20.586598c -4.64  -4.52c   -0.0000
iter:  64 12:49:48   -20.586598c -4.29  -4.95c   -0.0000
iter:  65 12:52:12   -20.586596c -4.02  -4.69c   -0.0000
iter:  66 12:52:24   -20.586596c -3.93  -5.05c   +0.0000
iter:  67 12:52:38   -20.586597c -5.04  -5.09c   +0.0000
iter:  68 12:54:28   -20.586598c -4.86  -4.95c   +0.0000
iter:  69 12:54:40   -20.586598c -4.66  -4.94c   +0.0000
iter:  70 12:57:04   -20.586597c -4.54  -4.36c   +0.0000
iter:  71 12:57:17   -20.586597c -4.35  -4.87c   +0.0000
iter:  72 12:59:21   -20.586598c -4.82  -4.32c   +0.0000
iter:  73 12:59:33   -20.586598c -4.97  -5.05c   +0.0000
iter:  74 12:59:46   -20.586597c -5.13  -4.89c   +0.0000
iter:  75 13:01:52   -20.586597c -5.74  -4.57c   +0.0000
iter:  76 13:02:05   -20.586597c -5.28  -5.04c   +0.0000
iter:  77 13:04:04   -20.586597c -4.06  -4.68c   +0.0000
iter:  78 13:05:44   -20.586597c -4.72  -5.11c   +0.0000
iter:  79 13:08:22   -20.586596c -4.56  -4.37c   +0.0000
iter:  80 13:10:26   -20.586597c -4.69  -4.28c   +0.0000
iter:  81 13:12:48   -20.586597c -3.86  -4.33c   +0.0000
iter:  82 13:13:01   -20.586597c -4.58  -5.13c   +0.0000
iter:  83 13:14:58   -20.586597c -4.77  -4.66c   +0.0000
iter:  84 13:15:10   -20.586597c -4.51  -5.36c   +0.0000
iter:  85 13:15:24   -20.586597c -5.98  -5.89c   +0.0000
iter:  86 13:15:36   -20.586597c -6.27  -6.12c   +0.0000
iter:  87 13:15:49   -20.586597c -5.80  -5.68c   +0.0000
iter:  88 13:16:02   -20.586597c -5.35  -5.55c   +0.0000
iter:  89 13:16:14   -20.586597c -5.26  -5.13c   +0.0000
iter:  90 13:18:26   -20.586597c -5.01  -4.67c   +0.0000
iter:  91 13:18:38   -20.586597c -5.48  -5.60c   +0.0000
iter:  92 13:20:50   -20.586598c -5.32  -4.54c   +0.0000
iter:  93 13:21:03   -20.586597c -4.32  -5.07c   +0.0000
iter:  94 13:21:15   -20.586598c -5.43  -5.65c   +0.0000
iter:  95 13:23:47   -20.586597c -5.14  -4.10c   +0.0000
iter:  96 13:24:01   -20.586597c -5.00  -5.46c   +0.0000
iter:  97 13:24:13   -20.586597c -4.99  -5.50c   +0.0000
iter:  98 13:24:26   -20.586597c -5.63  -6.03c   +0.0000
iter:  99 13:24:38   -20.586597c -5.90  -6.23c   +0.0000
iter: 100 13:24:51   -20.586597c -6.33  -5.39c   +0.0000
iter: 101 13:25:04   -20.586597c -5.24  -5.58c   +0.0000
iter: 102 13:25:17   -20.586597c -5.90  -5.73c   +0.0000
iter: 103 13:25:30   -20.586597c -6.05  -5.34c   +0.0000
iter: 104 13:25:42   -20.586597c -5.36  -5.27c   +0.0000
iter: 105 13:28:05   -20.586597c -4.80  -4.65c   +0.0000
iter: 106 13:28:18   -20.586597c -4.50  -4.81c   +0.0000
iter: 107 13:30:42   -20.586597c -4.18  -4.24c   +0.0000
iter: 108 13:33:06   -20.586596c -3.75  -4.64c   +0.0000
iter: 109 13:33:18   -20.586596c -3.87  -4.74c   +0.0000
iter: 110 13:33:31   -20.586597c -5.53  -5.76c   +0.0000
iter: 111 13:35:30   -20.586597c -6.64  -4.78c   +0.0000
iter: 112 13:35:42   -20.586597c -5.04  -5.43c   +0.0000
iter: 113 13:35:55   -20.586597c -6.36  -5.44c   +0.0000
iter: 114 13:36:08   -20.586597c -6.59  -5.52c   +0.0000
iter: 115 13:36:20   -20.586597c -6.03  -5.48c   +0.0000
iter: 116 13:36:33   -20.586597c -5.88  -5.35c   +0.0000
iter: 117 13:38:11   -20.586597c -6.16  -5.27c   +0.0000
iter: 118 13:38:25   -20.586597c -5.65  -5.13c   +0.0000
iter: 119 13:40:22   -20.586597c -4.59  -3.94    +0.0000
iter: 120 13:41:41   -20.586597c -3.59  -5.14c   +0.0000
iter: 121 13:41:54   -20.586598c -4.43  -4.69c   +0.0000
iter: 122 13:42:06   -20.586598c -5.28  -5.26c   +0.0000
iter: 123 13:44:04   -20.586598c -4.72  -3.85    +0.0000
iter: 124 13:44:17   -20.586598c -4.81  -4.69c   +0.0000
iter: 125 13:46:54   -20.586597c -4.09  -4.29c   +0.0000
iter: 126 13:48:52   -20.586597c -3.70  -5.38c   +0.0000
iter: 127 13:49:05   -20.586597c -3.86  -4.77c   +0.0000
iter: 128 13:49:17   -20.586598c -5.18  -5.82c   +0.0000
iter: 129 13:51:35   -20.586598c -5.61  -1.76    +0.0000
iter: 130 13:51:48   -20.586598c -5.13  -5.23c   +0.0000
iter: 131 13:54:00   -20.586597c -4.19  -4.51c   +0.0000
iter: 132 13:54:13   -20.586597c -4.48  -4.91c   +0.0000
iter: 133 13:56:10   -20.586598c -5.31  -4.68c   +0.0000
iter: 134 13:56:23   -20.586598c -6.17  -5.16c   +0.0000
iter: 135 13:58:15   -20.586597c -4.47  -4.28c   +0.0000
iter: 136 13:58:28   -20.586597c -4.38  -5.06c   +0.0000
iter: 137 14:00:37   -20.586598c -5.12  -4.87c   +0.0000
iter: 138 14:00:49   -20.586598c -5.36  -5.29c   +0.0000
iter: 139 14:01:02   -20.586597c -5.16  -5.20c   +0.0000
iter: 140 14:01:15   -20.586597c -6.16  -5.49c   +0.0000
iter: 141 14:01:47   -20.586597c -5.35  -5.69c   +0.0000
iter: 142 14:01:59   -20.586597c -5.71  -5.44c   +0.0000
iter: 143 14:03:23   -20.586598c -4.89  -4.69c   +0.0000
iter: 144 14:03:35   -20.586598c -4.97  -5.68c   +0.0000
iter: 145 14:03:48   -20.586598c -6.00  -5.69c   +0.0000
iter: 146 14:04:00   -20.586598c -6.89  -5.82c   +0.0000
iter: 147 14:04:13   -20.586598c -6.23  -5.90c   +0.0000
iter: 148 14:04:26   -20.586598c -4.86  -5.55c   +0.0000
iter: 149 14:04:38   -20.586598c -5.75  -5.92c   +0.0000
iter: 150 14:04:51   -20.586598c -5.87  -5.50c   +0.0000
iter: 151 14:05:04   -20.586598c -4.76  -5.05c   +0.0000
iter: 152 14:07:19   -20.586597c -3.81  -3.80    +0.0000
iter: 153 14:09:35   -20.586597c -4.68  -4.12c   +0.0000
iter: 154 14:11:51   -20.586597c -4.23  -4.43c   +0.0000
iter: 155 14:12:03   -20.586597c -4.15  -5.70c   +0.0000
iter: 156 14:12:16   -20.586597c -6.01  -5.17c   +0.0000
iter: 157 14:12:29   -20.586597c -5.18  -4.99c   +0.0000
iter: 158 14:14:38   -20.586597c -3.84  -4.47c   +0.0000
iter: 159 14:16:48   -20.586597c -4.92  -3.51    +0.0000
iter: 160 14:19:03   -20.586597c -4.65  -4.32c   +0.0000
iter: 161 14:21:05   -20.586597c -4.94  -4.64c   +0.0000
iter: 162 14:23:16   -20.586597c -3.88  -3.44    +0.0000
iter: 163 14:25:25   -20.586598c -6.03  -4.51c   +0.0000
iter: 164 14:27:34   -20.586597c -4.64  -4.08c   +0.0000
iter: 165 14:27:47   -20.586597c -5.65  -5.67c   +0.0000
iter: 166 14:27:59   -20.586597c -6.02  -5.44c   +0.0000
iter: 167 14:28:12   -20.586597c -5.50  -5.22c   +0.0000
iter: 168 14:30:28   -20.586597c -4.31  -4.70c   +0.0000
iter: 169 14:32:40   -20.586597c -5.68  -3.56    +0.0000
iter: 170 14:34:58   -20.586597c -4.34  -3.87    +0.0000
iter: 171 14:35:10   -20.586597c -4.10  -4.95c   +0.0000
iter: 172 14:37:21   -20.586597c -4.87  -3.30    +0.0000
iter: 173 14:37:34   -20.586597c -5.25  -5.41c   +0.0000
iter: 174 14:37:46   -20.586597c -6.02  -6.34c   +0.0000
iter: 175 14:37:58   -20.586597c -5.69  -5.66c   +0.0000
iter: 176 14:40:18   -20.586597c -3.99  -4.21c   +0.0000
iter: 177 14:40:30   -20.586597c -5.14  -4.78c   +0.0000
iter: 178 14:43:34   -20.586504c -1.74  -4.97c   +0.0000
iter: 179 14:46:30   -20.586597c -4.82  -4.11c   +0.0000
iter: 180 14:46:43   -20.586597c -4.37  -5.05c   +0.0000
iter: 181 14:49:01   -20.586597c -4.20  -4.65c   +0.0000
iter: 182 14:49:14   -20.586597c -4.82  -5.11c   +0.0000
iter: 183 14:51:45   -20.586597c -4.49  -4.27c   +0.0000
iter: 184 14:51:57   -20.586597c -5.01  -4.97c   +0.0000
iter: 185 14:54:50   -20.586535c -1.89  -4.47c   +0.0000
iter: 186 14:57:40   -20.586597c -4.70  -4.64c   +0.0000
iter: 187 14:59:36   -20.586597c -4.65  -4.52c   +0.0000
iter: 188 15:01:32   -20.586597c -5.44  -4.77c   +0.0000
iter: 189 15:04:08   -20.586595c -3.46  -4.38c   +0.0000
iter: 190 15:06:25   -20.586597c -4.60  -4.39c   +0.0000
iter: 191 15:08:54   -20.586597c -4.09  -3.93    +0.0000
iter: 192 15:09:06   -20.586598c -4.60  -4.90c   +0.0000
iter: 193 15:11:23   -20.586596c -3.55  -2.88    +0.0000
iter: 194 15:13:41   -20.586597c -4.52  -4.80c   +0.0000
iter: 195 15:15:59   -20.586597c -4.33  -3.50    +0.0000
iter: 196 15:16:12   -20.586597c -5.21  -5.88c   +0.0000
iter: 197 15:16:25   -20.586597c -6.33  -5.30c   +0.0000
iter: 198 15:18:56   -20.586595c -3.19  -4.47c   +0.0000
iter: 199 15:21:28   -20.586597c -5.11  -4.47c   +0.0000
iter: 200 15:23:58   -20.586597c -4.60  -1.85    +0.0000
iter: 201 15:24:10   -20.586597c -4.21  -5.50c   +0.0000
iter: 202 15:24:23   -20.586597c -6.19  -5.65c   +0.0000
iter: 203 15:24:35   -20.586597c -7.57c -6.14c   +0.0000

Occupied states converged after 2048 KS and 2316 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:24:36  -16.975331     1.3e+00
iter:   2  15:24:37  -16.988563     2.8e+01
iter:   3  15:24:38  -16.835221     5.1e+02
iter:   4  15:24:39  -16.919128     2.7e+02
iter:   5  15:24:41  -17.005537     2.0e+01
iter:   6  15:24:42  -17.004656     3.0e+01
iter:   7  15:24:43  -17.010467     2.4e+01
iter:   8  15:24:44  -16.962569     1.7e+02
iter:   9  15:24:45  -17.017085     9.9e+00
iter:  10  15:24:46  -17.011744     2.7e+01
iter:  11  15:24:47  -17.018292     1.4e+01
iter:  12  15:24:48  -16.985146     9.1e+01
iter:  13  15:24:49  -17.015802     2.1e+01
iter:  14  15:24:50  -17.014657     2.2e+01
iter:  15  15:24:51  -17.023751     4.1e+00
iter:  16  15:24:52  -16.839318     4.7e+02
iter:  17  15:24:53  -17.014917     2.9e+01
iter:  18  15:24:54  -17.026507     2.5e-01
iter:  19  15:24:55  -17.023276     9.1e+00
iter:  20  15:24:56  -17.023986     8.0e+00
iter:  21  15:24:57  -17.012827     3.8e+01
iter:  22  15:24:58  -17.026952     2.0e+00
iter:  23  15:24:59  -17.025445     6.3e+00
iter:  24  15:25:00  -17.025300     7.5e+00
iter:  25  15:25:01  -16.996725     9.2e+01
iter:  26  15:25:02  -17.028141     1.1e+00
iter:  27  15:25:03  -17.028460     9.7e-02
iter:  28  15:25:04  -17.028061     9.0e-01
iter:  29  15:25:05  -17.027477     1.8e+00
iter:  30  15:25:06  -17.023391     1.1e+01
iter:  31  15:25:07  -17.024590     6.0e+00
iter:  32  15:25:08  -17.026335     8.9e-01
iter:  33  15:25:09  -17.026202     7.5e-01
iter:  34  15:25:10  -17.024163     5.3e+00
iter:  35  15:25:11  -17.016634     2.1e+01
iter:  36  15:25:13  -17.022347     4.7e+00
iter:  37  15:25:14  -17.021639     4.7e+00
iter:  38  15:25:15  -17.019662     4.7e+00
iter:  39  15:25:16  -16.925377     2.2e+02
iter:  40  15:25:17  -16.985647     6.2e+01
iter:  41  15:25:18  -17.001205     9.4e+00
iter:  42  15:25:19  -16.982425     4.0e+01
iter:  43  15:25:20  -16.920086     1.7e+02
iter:  44  15:25:21  -16.893808     2.2e+02
iter:  45  15:25:22  -16.969987     2.0e+01
iter:  46  15:25:23  -16.966603     7.1e+00
iter:  47  15:25:24  -16.807220     3.8e+02
iter:  48  15:25:25  -16.952454     2.9e+01
iter:  49  15:25:26  -16.966176     3.5e+00
iter:  50  15:25:27  -16.969314     3.3e+00
iter:  51  15:25:29  -16.971350     1.1e+01
iter:  52  15:25:30  -16.944408     9.4e+01
iter:  53  15:25:31  -16.971403     8.2e+00
iter:  54  15:25:32  -16.966070     5.7e+00
iter:  55  15:25:33  -16.965188     2.7e+00
iter:  56  15:25:34  -16.934949     8.0e+01
iter:  57  15:25:35  -16.959164     8.8e+00
iter:  58  15:25:36  -16.963389     5.8e-01
iter:  59  15:25:37  -16.964599     3.5e-01
iter:  60  15:25:38  -16.945414     6.2e+01
iter:  61  15:25:39  -16.962995     5.6e+00
iter:  62  15:25:40  -16.963268     8.2e-01
iter:  63  15:25:41  -16.960820     1.2e+00
iter:  64  15:25:42  -16.861052     2.9e+02
iter:  65  15:25:43  -16.948823     2.8e+01
iter:  66  15:25:44  -16.957992     9.9e-01
iter:  67  15:25:45  -16.956034     4.4e+00
iter:  68  15:25:46  -16.955939     2.0e+00
iter:  69  15:25:47  -16.918012     1.1e+02
iter:  70  15:25:48  -16.953373     3.2e+00
iter:  71  15:25:49  -16.954329     2.1e-01
iter:  72  15:25:50  -16.948451     1.3e+01
iter:  73  15:25:51  -16.940410     2.0e+01
iter:  74  15:25:52  -16.903895     9.7e+01
iter:  75  15:25:53  -16.885595     8.6e+01
iter:  76  15:25:54  -16.921121     7.9e-01
iter:  77  15:25:55  -16.921478     2.8e+00
iter:  78  15:25:56  -16.909009     1.3e+01
iter:  79  15:25:58  -16.836020     1.4e+02
iter:  80  15:25:59  -16.866909     1.4e+01
iter:  81  15:26:00  -16.860299     3.8e+00
iter:  82  15:26:01  -16.836849     8.0e+00
iter:  83  15:26:02  -16.793708     3.6e+00
iter:  84  15:26:03  -16.745675     3.7e+01
iter:  85  15:26:04  -16.779203     2.4e+00
iter:  86  15:26:05  -16.783925     6.7e-02
iter:  87  15:26:06  -16.774848     1.9e+00
iter:  88  15:26:07  -16.746694     1.7e+00
iter:  89  15:26:08  -16.571333     3.3e+02
iter:  90  15:26:09  -16.640723     3.4e+01
iter:  91  15:26:10  -16.647759     2.1e+00
iter:  92  15:26:11  -16.623687     1.4e+00
iter:  93  15:26:12  -16.601035     7.5e+00
iter:  94  15:26:13  -16.544601     8.2e+01
iter:  95  15:26:14  -16.589876     2.2e+00
iter:  96  15:26:15  -16.587811     3.6e-01
iter:  97  15:26:16  -16.563658     3.0e+00
iter:  98  15:26:17  -16.546044     2.5e+00
iter:  99  15:26:18  -16.495327     4.0e+00
iter: 100  15:26:19  -16.504171     5.2e+00
iter: 101  15:26:20  -16.512959     6.9e-01
iter: 102  15:26:21  -16.511121     3.0e-01
iter: 103  15:26:22  -16.507329     3.6e-02
iter: 104  15:26:23  -16.508849     1.1e+00
iter: 105  15:26:24  -16.511381     2.3e-01
iter: 106  15:26:25  -16.516067     4.6e-02
iter: 107  15:26:26  -16.521604     5.1e-01
iter: 108  15:26:27  -16.528174     4.9e+00
iter: 109  15:26:28  -16.531499     3.6e-02
iter: 110  15:26:29  -16.530956     2.4e-02
iter: 111  15:26:30  -16.530745     1.5e-01
iter: 112  15:26:31  -16.530746     2.0e-01
iter: 113  15:26:33  -16.530834     4.6e-01
iter: 114  15:26:34  -16.531148     1.4e-02
iter: 115  15:26:35  -16.531326     1.3e-01
iter: 116  15:26:36  -16.532004     5.2e-02
iter: 117  15:26:37  -16.530939     5.8e+00
iter: 118  15:26:38  -16.532744     9.4e-02
iter: 119  15:26:39  -16.532822     2.2e-03
iter: 120  15:26:40  -16.533231     9.7e-02
iter: 121  15:26:41  -16.533613     2.6e-01
iter: 122  15:26:42  -16.534246     1.3e+00
iter: 123  15:26:43  -16.534465     2.1e-03
iter: 124  15:26:44  -16.534430     1.6e-03
iter: 125  15:26:45  -16.534546     4.9e-02
iter: 126  15:26:46  -16.534674     2.2e-01
iter: 127  15:26:47  -16.534875     6.2e-03
iter: 128  15:26:48  -16.534999     4.0e-03
iter: 129  15:26:49  -16.535166     3.1e-02
iter: 130  15:26:50  -16.535369     1.8e-01
iter: 131  15:26:51  -16.535659     1.8e-03
iter: 132  15:26:52  -16.535761     3.2e-03
iter: 133  15:26:53  -16.535925     6.9e-02
iter: 134  15:26:54  -16.536096     9.7e-02
iter: 135  15:26:55  -16.536119     5.9e-03
iter: 136  15:26:56  -16.536139     6.1e-03
iter: 137  15:26:57  -16.536205     3.2e-02
iter: 138  15:26:58  -16.536401     5.3e-02
iter: 139  15:26:59  -16.536433     1.4e+00
iter: 140  15:27:00  -16.537148     5.9e-03
iter: 141  15:27:01  -16.537188     1.6e+00
iter: 142  15:27:02  -16.534791     1.1e+01
iter: 143  15:27:03  -16.530491     2.1e+01
iter: 144  15:27:04  -16.526778     2.4e+01
iter: 145  15:27:05  -16.531095     2.7e+00
iter: 146  15:27:06  -16.528951     3.5e-01
iter: 147  15:27:07  -16.525734     1.2e+01
iter: 148  15:27:08  -16.529166     4.2e+00
iter: 149  15:27:09  -16.530610     4.5e-01
iter: 150  15:27:10  -16.530848     1.4e+00
iter: 151  15:27:12  -16.531027     2.3e-01
iter: 152  15:27:13  -16.529317     3.8e+00
iter: 153  15:27:14  -16.530036     4.2e-01
iter: 154  15:27:15  -16.529317     4.9e-01
iter: 155  15:27:16  -16.527809     3.1e+00
iter: 156  15:27:17  -16.527913     1.1e+00
iter: 157  15:27:18  -16.526232     3.1e+00
iter: 158  15:27:19  -16.503735     5.3e+01
iter: 159  15:27:20  -16.525406     1.2e+00
iter: 160  15:27:21  -16.526053     2.4e-02
iter: 161  15:27:22  -16.525138     1.1e+00
iter: 162  15:27:23  -16.516212     2.2e+01
iter: 163  15:27:24  -16.522047     6.2e-01
iter: 164  15:27:25  -16.521356     9.7e-02
iter: 165  15:27:26  -16.517886     6.9e+00
iter: 166  15:27:27  -16.507278     3.7e+01
iter: 167  15:27:28  -16.518884     1.1e+00
iter: 168  15:27:29  -16.519199     1.6e-01
iter: 169  15:27:30  -16.518295     1.3e+00
iter: 170  15:27:31  -16.516615     1.3e+00
iter: 171  15:27:33  -16.505350     2.6e+01
iter: 172  15:27:34  -16.513988     3.0e-01
iter: 173  15:27:35  -16.513321     2.1e+00
iter: 174  15:27:36  -16.512107     3.4e+00
iter: 175  15:27:37  -16.507073     1.4e+01
iter: 176  15:27:38  -16.511748     3.2e-01
iter: 177  15:27:39  -16.511699     2.2e-02
iter: 178  15:27:40  -16.510975     4.0e-01
iter: 179  15:27:41  -16.510269     6.8e-01
iter: 180  15:27:42  -16.503963     1.6e+01
iter: 181  15:27:43  -16.509435     2.2e-02
iter: 182  15:27:44  -16.509340     5.5e-01
iter: 183  15:27:45  -16.508817     1.9e+00
iter: 184  15:27:46  -16.509018     1.1e+00
iter: 185  15:27:47  -16.508926     7.3e-01
iter: 186  15:27:49  -16.509070     9.0e-02
iter: 187  15:27:50  -16.508767     3.0e-01
iter: 188  15:27:51  -16.508149     2.1e+00
iter: 189  15:27:52  -16.508749     5.9e-01
iter: 190  15:27:53  -16.508985     3.8e-02
iter: 191  15:27:54  -16.509007     9.5e-02
iter: 192  15:27:55  -16.508545     2.0e+00
iter: 193  15:27:56  -16.509299     1.1e-01
iter: 194  15:27:57  -16.509342     4.7e-02
iter: 195  15:27:58  -16.509374     6.2e-02
iter: 196  15:27:59  -16.509516     3.9e-02
iter: 197  15:28:00  -16.509423     6.7e-01
iter: 198  15:28:01  -16.509636     4.2e-01
iter: 199  15:28:02  -16.509745     9.0e-03
iter: 200  15:28:03  -16.509749     2.2e-02
iter: 201  15:28:04  -16.509802     6.4e-02
iter: 202  15:28:05  -16.509832     3.4e-01
iter: 203  15:28:07  -16.509971     3.2e-02
iter: 204  15:28:08  -16.510016     2.8e-03
iter: 205  15:28:09  -16.510079     8.0e-03
iter: 206  15:28:10  -16.510107     1.3e-01
iter: 207  15:28:11  -16.510224     3.5e-02
iter: 208  15:28:12  -16.510224     2.0e-03
iter: 209  15:28:13  -16.510220     9.1e-03
iter: 210  15:28:14  -16.510236     7.3e-03
iter: 211  15:28:15  -16.510038     7.6e-01
iter: 212  15:28:16  -16.510295     2.3e-02
iter: 213  15:28:17  -16.510311     1.5e-04

Unoccupied orbitals converged after 213 iterations

Converged after 203 iterations.

Dipole moment: (-0.000129, -0.000130, -0.000111) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.156272)
   1 C  ( 0.000000,  0.000000, -0.156275)
   2 H  ( 0.000000,  0.000000,  0.006758)
   3 H  ( 0.000000,  0.000000,  0.006758)
   4 H  ( 0.000000,  0.000000,  0.006759)
   5 H  ( 0.000000,  0.000000,  0.006759)

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

Kinetic:        +23.847508
Potential:      -24.698930
External:        +0.000000
XC:             -22.525942
Entropy (-ST):   +0.000000
Local:           +0.087076
SIC:             +2.703692
--------------------------
Free energy:    -20.586597
Extrapolated:   -20.586597

Spin contamination: 1.001785 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.42762    1.00000    -31.69297    1.00000
    1    -25.55731    1.00000    -25.91166    1.00000
    2    -22.69946    1.00000    -22.77909    1.00000
    3    -21.79928    1.00000    -21.41155    1.00000
    4    -19.31613    1.00000    -19.34396    1.00000
    5     -1.70660    1.00000    -18.28286    1.00000
    6    -10.95026    0.00000     -6.42192    0.00000
    7     -4.89602    0.00000     -1.94731    0.00000
    8     -2.40515    0.00000     -1.27158    0.00000
    9     -1.82687    0.00000     -1.07489    0.00000
   10     -1.69094    0.00000     -0.40646    0.00000
   11     -1.23827    0.00000     -0.18910    0.00000
   12     -0.65403    0.00000      0.41008    0.00000
   13     -0.56062    0.00000      0.46851    0.00000
   14     -0.36681    0.00000      0.54086    0.00000
   15     -0.31226    0.00000      0.55326    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    -27.58163    1.00000    2    -23.33972    1.00000
    1    -23.30219    1.00000    0    -23.33969    1.00000
    0    -23.30216    1.00000    4    -23.33969    1.00000
    2    -23.30216    1.00000    1    -23.33966    1.00000
    4    -23.30213    1.00000    5    -23.03169    1.00000
    8    -10.11195    0.00000    3    -23.03163    1.00000
    7     -3.85531    0.00000    6     -6.39836    0.00000
    9     -2.07333    0.00000    7     -1.90896    0.00000
   10     -1.85813    0.00000    8     -1.25058    0.00000
   12     -1.74971    0.00000    9     -0.94241    0.00000
    5     -1.71612    1.00000   11     -0.31530    0.00000
   11     -1.66595    0.00000   14      0.14793    0.00000
    6     -1.40234    0.00000   12      0.20238    0.00000
   15     -0.81640    0.00000   13      0.27615    0.00000
   13     -0.71553    0.00000   15      0.42135    0.00000
   14     -0.65258    0.00000   10      0.42925    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.802152  -9.937426  -0.135274    1.000  1.000
band:   1    9.802158  -9.937433  -0.135274    1.000  1.000
band:   2    9.802161  -9.937435  -0.135275    1.000  1.000
band:   3   10.731804 -10.951280  -0.219477    1.000  1.000
band:   4    9.802149  -9.937424  -0.135275    1.000  1.000
band:   5    1.471573  -1.871666  -0.400094    1.000  1.000
---------------------------------------------------------
Total       51.411996 -52.572665  -1.160668


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.770311  -9.927541  -0.157230    1.000  1.000
band:   1    9.770314  -9.927545  -0.157230    1.000  1.000
band:   2    9.770313  -9.927543  -0.157230    1.000  1.000
band:   3    9.020863  -9.477917  -0.457054    1.000  1.000
band:   4    9.770318  -9.927547  -0.157229    1.000  1.000
band:   5    9.020884  -9.477934  -0.457050    1.000  1.000
---------------------------------------------------------
Total       57.123004 -58.666027  -1.543023


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.317     0.317   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.441     0.005   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:                                0.110     0.110   0.0% |
 Hartree integrate/restrict:                 0.172     0.172   0.0% |
 Poisson:                                    0.683     0.047   0.0% |
  Communicate from 1D:                       0.108     0.108   0.0% |
  Communicate from 2D:                       0.131     0.131   0.0% |
  Communicate to 1D:                         0.121     0.121   0.0% |
  Communicate to 2D:                         0.103     0.103   0.0% |
  FFT 1D:                                    0.050     0.050   0.0% |
  FFT 2D:                                    0.123     0.123   0.0% |
 XC 3D grid:                                 2.461     2.461   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               28664.654     3.789   0.0% |
 Apply hamiltonian:                          0.206     0.206   0.0% |
 Direct Minimisation step:               28619.880    77.984   0.3% |
  Get Search Direction:                    532.293   532.293   1.9% ||
  Gradient unoccupied orbitals:             61.889    22.046   0.1% |
   Apply hamiltonian:                       27.391    27.391   0.1% |
   Orthonormalize:                          12.452     0.078   0.0% |
    calc_s_matrix:                           2.681     2.681   0.0% |
    inverse-cholesky:                        1.235     1.235   0.0% |
    projections:                             0.038     0.038   0.0% |
    rotate_psi_s:                            8.421     8.421   0.0% |
  Inner loop:                            27933.587   248.522   0.9% |
   Density:                                  2.207     0.000   0.0% |
    Atomic density matrices:                 0.531     0.531   0.0% |
    Mix:                                     1.430     1.430   0.0% |
    Multipole moments:                       0.087     0.087   0.0% |
    Pseudo density:                          0.160     0.159   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 21685.843    57.831   0.2% |
    KS e/g grid calculations:             1168.334    25.857   0.1% |
     Apply hamiltonian:                   1142.477  1142.477   4.0% |-|
    SIC e/g grid calculations:           20365.589    77.397   0.3% |
     Get Pseudo Potential:               16600.368 16600.368  57.8% |----------------------|
     PAW:                                 3687.824  3687.824  12.8% |----|
    Unitary gradients:                      94.089    94.089   0.3% |
   Hamiltonian:                             24.207     0.010   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.012     0.012   0.0% |
    Communicate:                             0.821     0.821   0.0% |
    Hartree integrate/restrict:              0.755     0.755   0.0% |
    New Kinetic Energy:                      3.150     3.150   0.0% |
    Poisson:                                 3.606     0.223   0.0% |
     Communicate from 1D:                    0.628     0.628   0.0% |
     Communicate from 2D:                    0.569     0.569   0.0% |
     Communicate to 1D:                      0.467     0.467   0.0% |
     Communicate to 2D:                      0.878     0.878   0.0% |
     FFT 1D:                                 0.392     0.392   0.0% |
     FFT 2D:                                 0.449     0.449   0.0% |
    XC 3D grid:                             15.785    15.785   0.1% |
    vbar:                                    0.067     0.067   0.0% |
   Unitary matrix:                           1.361     1.361   0.0% |
   Update Kohn-Sham energy:               5971.446     0.139   0.0% |
    Density:                               354.166     0.080   0.0% |
     Atomic density matrices:               36.901    36.901   0.1% |
     Mix:                                  265.915   265.915   0.9% |
     Multipole moments:                      9.968     9.968   0.0% |
     Pseudo density:                        41.302    41.239   0.1% |
      Symmetrize density:                    0.063     0.063   0.0% |
    Hamiltonian:                          5617.141     6.293   0.0% |
     Atomic:                                 0.723     0.713   0.0% |
      XC Correction:                         0.010     0.010   0.0% |
     Calculate atomic Hamiltonians:          0.751     0.751   0.0% |
     Communicate:                          193.892   193.892   0.7% |
     Hartree integrate/restrict:           178.585   178.585   0.6% |
     New Kinetic Energy:                   452.249   452.249   1.6% ||
     Poisson:                              913.091    43.734   0.2% |
      Communicate from 1D:                 155.171   155.171   0.5% |
      Communicate from 2D:                 145.400   145.400   0.5% |
      Communicate to 1D:                   123.695   123.695   0.4% |
      Communicate to 2D:                   180.433   180.433   0.6% |
      FFT 1D:                              107.980   107.980   0.4% |
      FFT 2D:                              156.677   156.677   0.5% |
     XC 3D grid:                          3851.289  3851.289  13.4% |----|
     vbar:                                  20.267    20.267   0.1% |
   projections:                              0.001     0.001   0.0% |
  Orthonormalize:                           14.127     0.081   0.0% |
   calc_s_matrix:                            2.757     2.757   0.0% |
   inverse-cholesky:                         2.908     2.908   0.0% |
   projections:                              0.039     0.039   0.0% |
   rotate_psi_s:                             8.342     8.342   0.0% |
 Initial Localization:                      25.328    25.328   0.1% |
 Inner loop:                                11.126     0.462   0.0% |
  Energy and gradients:                      8.784     0.030   0.0% |
   KS e/g grid calculations:                 0.219     0.010   0.0% |
    Apply hamiltonian:                       0.209     0.209   0.0% |
   SIC e/g grid calculations:                8.509     0.062   0.0% |
    Get Pseudo Potential:                    6.451     6.451   0.0% |
    PAW:                                     1.997     1.997   0.0% |
   Unitary gradients:                        0.027     0.027   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.879     0.000   0.0% |
   Density:                                  0.097     0.000   0.0% |
    Atomic density matrices:                 0.014     0.014   0.0% |
    Mix:                                     0.065     0.065   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.018     0.018   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.782     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:                             0.054     0.054   0.0% |
    Hartree integrate/restrict:              0.049     0.049   0.0% |
    New Kinetic Energy:                      0.069     0.069   0.0% |
    Poisson:                                 0.268     0.012   0.0% |
     Communicate from 1D:                    0.044     0.044   0.0% |
     Communicate from 2D:                    0.039     0.039   0.0% |
     Communicate to 1D:                      0.040     0.040   0.0% |
     Communicate to 2D:                      0.050     0.050   0.0% |
     FFT 1D:                                 0.034     0.034   0.0% |
     FFT 2D:                                 0.048     0.048   0.0% |
    XC 3D grid:                              1.331     1.331   0.0% |
    vbar:                                    0.010     0.010   0.0% |
 Orthonormalize:                             0.163     0.000   0.0% |
  Orthonormalize:                            0.163     0.000   0.0% |
   calc_s_matrix:                            0.028     0.028   0.0% |
   inverse-cholesky:                         0.082     0.082   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.052     0.052   0.0% |
 SIC e/g grid calculations:                  4.164     0.051   0.0% |
  Get Pseudo Potential:                      3.063     3.063   0.0% |
  PAW:                                       1.050     1.050   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      73.890    73.890   0.3% |
-------------------------------------------------------------------
Total:                                             28742.304 100.0%

Memory usage: 1.40 GiB
Date: Wed Aug 23 15:28:35 2023
