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

User:   aes38@compute-51
Date:   Fri Aug 25 14:18:08 2023
Arch:   x86_64
Pid:    684907
CWD:    /users/home/aes38/Rydberg/new/water/sicfromlcao/fourthext
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/water/complex/fd/ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

Densities:
  Coarse grid: 132*144*136 grid
  Fine grid: 264*288*272 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*272 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, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 322.22 MiB
  Calculator: 149.84 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  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: 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: True,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   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: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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: 784.57 MiB
  Calculator: 149.84 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:37:24    -0.909720  +0.93  -4.83c   -2.0000
iter:   2 14:45:40    -1.134849  +1.34  -4.37c   -2.0000
iter:   3 14:53:43    -1.535382  +1.13  -4.97c   -2.0000
iter:   4 15:01:56    -1.897910  +1.15  -5.23c   -2.0000
iter:   5 15:09:51     0.289374  +2.86  -3.46    -2.0000
iter:   6 15:16:14    -2.038336  +0.85  -3.05    -2.0000
iter:   7 15:21:55    -2.078837  +0.91  -5.26c   -2.0000
iter:   8 15:26:59    -2.102464  +1.08  -5.01c   -2.0000
iter:   9 15:33:15    -0.750224  +2.69  -5.18c   -2.0000
iter:  10 15:38:53    -2.140704  +0.89  -4.53c   -2.0000
iter:  11 15:43:28    -2.168032  -0.61  -5.02c   -2.0000
iter:  12 15:48:45    -2.167836  +0.39  -3.70    -2.0000
iter:  13 15:53:53    -2.159470  +0.84  -4.98c   -2.0000
iter:  14 15:59:07    -2.084403  +1.55  -5.65c   -2.0000
iter:  15 16:03:32    -2.182871  -0.17  -4.72c   -2.0000
iter:  16 16:07:03    -2.184617  -0.14  -5.11c   -2.0000
iter:  17 16:11:55    -2.182535c +0.32  -3.74    -2.0000
iter:  18 16:15:23    -2.181052c +0.50  -3.99    -2.0000
iter:  19 16:17:11    -2.165241  +0.96  -5.12c   -2.0000
iter:  20 16:18:20    -2.190955  -0.69  -4.73c   -2.0000
iter:  21 16:19:34    -2.190863  -0.28  -4.49c   -2.0000
iter:  22 16:21:51    -2.187535c +0.34  -4.92c   -2.0000
iter:  23 16:24:17    -2.181511  +0.67  -4.93c   -2.0000
iter:  24 16:26:43    -2.188737  +0.41  -4.50c   -2.0000
iter:  25 16:27:21    -2.195945  -0.79  -5.50c   -2.0000
iter:  26 16:29:05    -2.195529  -0.21  -4.68c   -2.0000
iter:  27 16:31:03    -2.196565c -0.33  -4.46c   -2.0000
iter:  28 16:33:00    -2.162054  +1.10  -5.19c   -2.0000
iter:  29 16:34:12    -2.197966  -0.78  -5.09c   -2.0000
iter:  30 16:35:26    -2.198610  -2.04  -4.37c   -2.0000
iter:  31 16:37:01    -2.198373c -0.71  -4.38c   -2.0000
iter:  32 16:38:34    -2.196839c -0.09  -4.66c   -2.0000
iter:  33 16:39:57    -2.199010c -1.31  -3.55    -2.0000
iter:  34 16:41:27    -2.199208c -1.78  -2.60    -2.0000
iter:  35 16:43:05    -2.198924c -0.80  -4.98c   -2.0000
iter:  36 16:44:40    -2.197695c -0.21  -4.55c   -2.0000
iter:  37 16:46:03    -2.199378c -1.67  -5.33c   -2.0000
iter:  38 16:46:14    -2.199456c -2.90  -3.97    -2.0000
iter:  39 16:46:49    -2.199448c -2.01  -4.77c   -2.0000
iter:  40 16:47:55    -2.199179c -0.95  -4.62c   -2.0000
iter:  41 16:48:30    -2.199480c -2.32  -5.10c   -2.0000
iter:  42 16:48:56    -2.199494c -2.82  -5.49c   -2.0000
iter:  43 16:50:23    -2.199488c -2.31  -4.46c   -2.0000
iter:  44 16:51:22    -2.199397c -1.40  -4.03c   -2.0000
iter:  45 16:52:31    -2.199504c -2.60  -4.36c   -2.0000
iter:  46 16:52:42    -2.199512c -3.19  -4.33c   -2.0000
iter:  47 16:53:13    -2.199511c -2.74  -5.09c   -2.0000
iter:  48 16:54:10    -2.199500c -2.15  -5.01c   -2.0000
iter:  49 16:55:39    -2.199501c -2.10  -4.09c   -2.0000
iter:  50 16:56:28    -2.199523c -2.83  -4.43c   -2.0000
iter:  51 16:57:46    -2.199528c -3.33  -4.61c   -2.0000
iter:  52 16:59:22    -2.199502c -1.95  -5.34c   -2.0000
iter:  53 17:00:06    -2.199524c -2.41  -5.10c   -2.0000
iter:  54 17:01:06    -2.199526c -2.45  -4.85c   -2.0000
iter:  55 17:02:14    -2.199533c -2.74  -5.37c   -2.0000
iter:  56 17:03:47    -2.199522c -2.13  -5.01c   -2.0000
iter:  57 17:05:25    -2.199232c -0.96  -4.08c   -2.0000
iter:  58 17:06:23    -2.199541c -2.82  -5.12c   -2.0000
iter:  59 17:06:54    -2.199547c -3.87  -5.47c   -2.0000
iter:  60 17:08:19    -2.199543c -2.50  -3.18    -2.0000
iter:  61 17:09:39    -2.199519c -1.88  -3.59    -2.0000
iter:  62 17:11:09    -2.199547c -2.54  -4.54c   -2.0000
iter:  63 17:12:38    -2.199548c -2.43  -4.19c   -2.0000
iter:  64 17:14:12    -2.199467c -1.47  -4.58c   -2.0000
iter:  65 17:15:18    -2.199558c -2.86  -4.00c   -2.0000
iter:  66 17:15:29    -2.199562c -3.46  -4.62c   -2.0000
iter:  67 17:15:59    -2.199553c -2.32  -4.55c   -2.0000
iter:  68 17:16:30    -2.199559c -2.44  -4.60c   -2.0000
iter:  69 17:18:00    -2.199496c -1.59  -5.28c   -2.0000
iter:  70 17:18:49    -2.199570c -3.07  -4.75c   -2.0000
iter:  71 17:19:34    -2.199572c -3.12  -4.92c   -2.0000
iter:  72 17:21:09    -2.199563c -2.37  -4.38c   -2.0000
iter:  73 17:22:44    -2.199564c -2.37  -4.75c   -2.0000
iter:  74 17:24:35    -2.199411c -1.23  -4.85c   -2.0000
iter:  75 17:25:31    -2.199577c -3.10  -4.74c   -2.0000
iter:  76 17:26:05    -2.199579c -3.99  -4.80c   -2.0000
iter:  77 17:27:01    -2.199577c -2.89  -4.53c   -2.0000
iter:  78 17:28:25    -2.199573c -2.51  -3.88    -2.0000
iter:  79 17:30:14    -2.199496c -1.52  -3.84    -2.0000
iter:  80 17:31:10    -2.199580c -3.28  -4.61c   -2.0000
iter:  81 17:31:45    -2.199582c -4.37  -4.64c   -2.0000
iter:  82 17:32:41    -2.199580c -3.13  -5.00c   -2.0000
iter:  83 17:33:55    -2.199581c -3.25  -4.35c   -2.0000
iter:  84 17:34:49    -2.199573c -2.50  -4.78c   -2.0000
iter:  85 17:34:56    -2.199581c -3.46  -4.98c   -2.0000
iter:  86 17:35:23    -2.199581c -3.33  -5.34c   -2.0000
iter:  87 17:35:53    -2.199583c -4.26  -4.76c   -2.0000
iter:  88 17:36:29    -2.199581c -3.30  -4.66c   -2.0000
iter:  89 17:37:06    -2.199582c -3.28  -4.61c   -2.0000
iter:  90 17:37:13    -2.199583c -3.98  -4.88c   -2.0000
iter:  91 17:37:20    -2.199570c -2.31  -4.55c   -2.0000
iter:  92 17:37:27    -2.199583c -4.34  -4.84c   -2.0000
iter:  93 17:37:34    -2.199583c -5.40  -5.44c   -2.0000
iter:  94 17:37:41    -2.199584c -4.93  -4.84c   -2.0000
iter:  95 17:37:48    -2.199583c -3.30  -4.79c   -2.0000
iter:  96 17:37:55    -2.199584c -4.38  -5.24c   -2.0000
iter:  97 17:38:02    -2.199584c -5.29  -5.58c   -2.0000
iter:  98 17:38:09    -2.199584c -4.74  -5.40c   -2.0000
iter:  99 17:38:16    -2.199584c -4.65  -5.19c   -2.0000
iter: 100 17:38:32    -2.199583c -3.31  -4.43c   -2.0000
iter: 101 17:38:39    -2.199584c -5.32  -5.23c   -2.0000
iter: 102 17:38:46    -2.199584c -5.93  -5.58c   -2.0000
iter: 103 17:38:53    -2.199584c -4.85  -5.21c   -2.0000
iter: 104 17:39:14    -2.199584c -3.94  -4.63c   -2.0000
iter: 105 17:39:21    -2.199584c -4.87  -5.23c   -2.0000
iter: 106 17:39:28    -2.199584c -5.40  -5.18c   -2.0000
iter: 107 17:39:35    -2.199584c -4.95  -5.15c   -2.0000
iter: 108 17:39:42    -2.199584c -3.99  -4.98c   -2.0000
iter: 109 17:39:49    -2.199584c -4.98  -5.26c   -2.0000
iter: 110 17:39:56    -2.199584c -5.58  -5.33c   -2.0000
iter: 111 17:40:15    -2.199584c -4.72  -5.28c   -2.0000
iter: 112 17:40:39    -2.199584c -4.30  -4.59c   -2.0000
iter: 113 17:40:57    -2.199584c -4.02  -5.47c   -2.0000
iter: 114 17:41:04    -2.199584c -5.39  -5.36c   -2.0000
iter: 115 17:41:11    -2.199584c -5.84  -5.57c   -2.0000
iter: 116 17:41:18    -2.199584c -5.31  -5.52c   -2.0000
iter: 117 17:41:34    -2.199584c -3.82  -4.80c   -2.0000
iter: 118 17:41:41    -2.199584c -5.15  -5.51c   -2.0000
iter: 119 17:41:48    -2.199584c -5.44  -5.56c   -2.0000
iter: 120 17:41:55    -2.199584c -5.02  -5.49c   -2.0000
iter: 121 17:42:02    -2.199584c -4.42  -5.33c   -2.0000
iter: 122 17:42:09    -2.199584c -5.42  -5.11c   -2.0000
iter: 123 17:42:33    -2.199584c -5.99  -5.39c   -2.0000
iter: 124 17:42:40    -2.199584c -5.51  -5.53c   -2.0000
iter: 125 17:42:59    -2.199584c -4.51  -5.46c   -2.0000
iter: 126 17:43:06    -2.199584c -5.69  -5.23c   -2.0000
iter: 127 17:43:13    -2.199584c -5.23  -5.69c   -2.0000
iter: 128 17:43:20    -2.199584c -4.83  -5.19c   -2.0000
iter: 129 17:43:44    -2.199584c -4.20  -5.53c   -2.0000
iter: 130 17:43:51    -2.199584c -5.27  -5.63c   -2.0000
iter: 131 17:43:58    -2.199584c -5.32  -5.47c   -2.0000
iter: 132 17:44:05    -2.199584c -5.23  -5.62c   -2.0000
iter: 133 17:44:12    -2.199584c -4.37  -5.29c   -2.0000
iter: 134 17:44:19    -2.199584c -5.80  -5.80c   -2.0000
iter: 135 17:44:35    -2.199584c -4.93  -4.74c   -2.0000
iter: 136 17:44:42    -2.199584c -4.10  -5.11c   -2.0000
iter: 137 17:45:06    -2.199584c -4.22  -5.14c   -2.0000
iter: 138 17:45:13    -2.199584c -5.59  -5.06c   -2.0000
iter: 139 17:45:32    -2.199584c -5.36  -5.35c   -2.0000
iter: 140 17:46:27    -2.199566c -2.34  -5.07c   -2.0000
iter: 141 17:47:14    -2.199584c -3.98  -4.82c   -2.0000
iter: 142 17:47:21    -2.199583c -3.37  -5.05c   -2.0000
iter: 143 17:47:28    -2.199584c -4.67  -5.38c   -2.0000
iter: 144 17:47:35    -2.199584c -5.48  -5.27c   -2.0000
iter: 145 17:48:16    -2.199582c -3.10  -3.76    -2.0000
iter: 146 17:48:38    -2.199584c -3.89  -4.85c   -2.0000
iter: 147 17:49:02    -2.199584c -4.25  -4.70c   -2.0000
iter: 148 17:49:32    -2.199584c -4.43  -4.94c   -2.0000
iter: 149 17:49:56    -2.199584c -3.62  -4.78c   -2.0000
iter: 150 17:50:20    -2.199584c -3.86  -4.79c   -2.0000
iter: 151 17:50:27    -2.199584c -4.35  -5.31c   -2.0000
iter: 152 17:50:34    -2.199584c -5.55  -5.53c   -2.0000
iter: 153 17:50:41    -2.199584c -5.16  -5.25c   -2.0000
iter: 154 17:51:08    -2.199584c -4.24  -5.29c   -2.0000
iter: 155 17:51:26    -2.199584c -5.50  -5.66c   -2.0000
iter: 156 17:52:08    -2.199583c -3.52  -4.38c   -2.0000
iter: 157 17:52:32    -2.199584c -5.47  -4.51c   -2.0000
iter: 158 17:52:50    -2.199584c -4.88  -5.11c   -2.0000
iter: 159 17:52:57    -2.199584c -5.99  -5.75c   -2.0000
iter: 160 17:53:04    -2.199584c -5.09  -5.51c   -2.0000
iter: 161 17:53:23    -2.199584c -4.68  -5.52c   -2.0000
iter: 162 17:53:52    -2.199584c -4.60  -5.22c   -2.0000
iter: 163 17:53:59    -2.199584c -3.60  -5.20c   -2.0000
iter: 164 17:54:18    -2.199584c -5.05  -5.18c   -2.0000
iter: 165 17:54:42    -2.199584c -3.88  -5.54c   -2.0000
iter: 166 17:55:03    -2.199584c -5.53  -5.72c   -2.0000
iter: 167 17:55:27    -2.199584c -3.97  -4.99c   -2.0000
iter: 168 17:55:49    -2.199584c -6.75c -5.49c   -2.0000

Occupied states converged after 1615 KS and 1941 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:55:50  -17.371614     1.8e+01
iter:   2  17:55:51  -17.408853     1.6e+01
iter:   3  17:55:53  -17.417034     7.0e+01
iter:   4  17:55:54  -17.453430     1.7e+01
iter:   5  17:55:56  -17.462236     2.6e+01
iter:   6  17:55:57  -17.462897     3.9e+01
iter:   7  17:55:58  -17.471400     3.6e+01
iter:   8  17:56:00  -17.477951     2.9e+01
iter:   9  17:56:01  -17.482777     2.4e+01
iter:  10  17:56:03  -17.474884     5.4e+01
iter:  11  17:56:04  -17.486306     2.4e+01
iter:  12  17:56:06  -17.469355     7.6e+01
iter:  13  17:56:07  -17.488837     1.9e+01
iter:  14  17:56:08  -17.479817     4.5e+01
iter:  15  17:56:10  -17.482638     3.6e+01
iter:  16  17:56:11  -17.438396     1.6e+02
iter:  17  17:56:13  -17.455458     1.1e+02
iter:  18  17:56:14  -17.317588     5.1e+02
iter:  19  17:56:16  -17.260953     6.7e+02
iter:  20  17:56:17  -17.139691     1.0e+03
iter:  21  17:56:19  -17.016810     1.4e+03
iter:  22  17:56:20  -16.937479     1.6e+03
iter:  23  17:56:21  -16.839852     1.8e+03
iter:  24  17:56:23  -16.763185     2.1e+03
iter:  25  17:56:24  -16.774712     2.0e+03
iter:  26  17:56:26  -16.709391     2.2e+03
iter:  27  17:56:27  -16.674927     2.3e+03
iter:  28  17:56:29  -16.823987     1.9e+03
iter:  29  17:56:30  -16.723068     2.2e+03
iter:  30  17:56:31  -16.632409     2.4e+03
iter:  31  17:56:33  -16.592753     2.5e+03
iter:  32  17:56:35  -16.632534     2.4e+03
iter:  33  17:56:36  -16.590180     2.5e+03
iter:  34  17:56:37  -16.597191     2.5e+03
iter:  35  17:56:39  -16.795385     2.0e+03
iter:  36  17:56:40  -17.441820     1.2e+02
iter:  37  17:56:42  -17.472660     2.0e+01
iter:  38  17:56:43  -17.302978     5.2e+02
iter:  39  17:56:45  -17.275872     5.9e+02
iter:  40  17:56:46  -16.996856     1.4e+03
iter:  41  17:56:47  -16.682228     2.3e+03
iter:  42  17:56:49  -17.032571     1.3e+03
iter:  43  17:56:50  -16.734186     2.1e+03
iter:  44  17:56:52  -17.005152     1.3e+03
iter:  45  17:56:53  -16.743301     2.1e+03
iter:  46  17:56:55  -17.284704     5.6e+02
iter:  47  17:56:56  -16.687832     2.3e+03
iter:  48  17:56:57  -16.802149     1.9e+03
iter:  49  17:56:59  -16.628306     2.4e+03
iter:  50  17:57:00  -16.674882     2.2e+03
iter:  51  17:57:02  -16.927685     1.5e+03
iter:  52  17:57:03  -16.762791     2.0e+03
iter:  53  17:57:05  -16.908717     1.6e+03
iter:  54  17:57:06  -16.750978     2.0e+03
iter:  55  17:57:07  -16.560990     2.5e+03
iter:  56  17:57:09  -16.364724     3.1e+03
iter:  57  17:57:10  -16.355094     3.1e+03
iter:  58  17:57:12  -16.357828     3.0e+03
iter:  59  17:57:13  -16.320544     3.2e+03
iter:  60  17:57:15  -16.294207     3.3e+03
iter:  61  17:57:16  -16.260363     3.4e+03
iter:  62  17:57:18  -16.293186     3.3e+03
iter:  63  17:57:19  -16.316483     3.2e+03
iter:  64  17:57:20  -16.329864     3.1e+03
iter:  65  17:57:22  -16.316123     3.2e+03
iter:  66  17:57:23  -16.292409     3.3e+03
iter:  67  17:57:25  -16.258761     3.4e+03
iter:  68  17:57:26  -16.292299     3.3e+03
iter:  69  17:57:28  -16.315808     3.2e+03
iter:  70  17:57:29  -16.328912     3.1e+03
iter:  71  17:57:31  -16.315552     3.2e+03
iter:  72  17:57:32  -16.291956     3.3e+03
iter:  73  17:57:34  -16.258238     3.4e+03
iter:  74  17:57:35  -16.291620     3.3e+03
iter:  75  17:57:36  -16.314577     3.2e+03
iter:  76  17:57:38  -16.327097     3.1e+03
iter:  77  17:57:39  -16.314437     3.2e+03
iter:  78  17:57:41  -16.291471     3.3e+03
iter:  79  17:57:42  -16.318864     3.2e+03
iter:  80  17:57:43  -16.302201     3.3e+03
iter:  81  17:57:45  -16.289004     3.3e+03
iter:  82  17:57:46  -16.261979     3.4e+03
iter:  83  17:57:48  -16.217686     3.6e+03
iter:  84  17:57:49  -16.147705     3.8e+03
iter:  85  17:57:51  -16.040271     4.1e+03
iter:  86  17:57:52  -15.876386     4.6e+03
iter:  87  17:57:53  -15.633989     5.3e+03
iter:  88  17:57:55  -15.296276     6.3e+03
iter:  89  17:57:56  -14.853905     7.6e+03
iter:  90  17:57:58  -14.299689     9.1e+03
iter:  91  17:57:59  -13.624101     1.1e+04
iter:  92  17:58:01  -12.813566     1.3e+04
iter:  93  17:58:02  -11.851012     1.6e+04
iter:  94  17:58:03  -10.717295     1.9e+04
iter:  95  17:58:05   -9.392196     2.3e+04
iter:  96  17:58:06   -8.347856     1.4e+04
iter:  97  17:58:08   -7.420137     1.7e+04
iter:  98  17:58:09   -6.362146     2.0e+04
iter:  99  17:58:11   -5.156424     2.3e+04
iter: 100  17:58:12   -3.780363     2.7e+04
iter: 101  17:58:13   -2.203683     3.1e+04
iter: 102  17:58:15   -0.388333     3.5e+04
iter: 103  17:58:16    1.374086     1.1e+04
iter: 104  17:58:18    2.341928     1.3e+04
iter: 105  17:58:19    3.603475     1.5e+04
iter: 106  17:58:21    5.281876     1.8e+04
iter: 107  17:58:22    7.547886     2.1e+04
iter: 108  17:58:23   10.311743     9.5e+03
iter: 109  17:58:25   13.956141     1.1e+04
iter: 110  17:58:26   15.323979     1.4e+04
iter: 111  17:58:28   14.444616     1.2e+04
iter: 112  17:58:29   13.472510     1.1e+04
iter: 113  17:58:31   12.723890     1.2e+04
iter: 114  17:58:32   13.003879     1.3e+04
iter: 115  17:58:33   14.831989     1.7e+04
iter: 116  17:58:35   19.731384     2.9e+04
iter: 117  17:58:36   26.243226     4.5e+04
iter: 118  17:58:38   33.847992     6.4e+04
iter: 119  17:58:39   42.533749     8.6e+04
iter: 120  17:58:41   52.324998     1.1e+05
iter: 121  17:58:42   61.349697     1.2e+05
iter: 122  17:58:43   70.220792     1.5e+05
iter: 123  17:58:45   79.187818     4.5e+04
iter: 124  17:58:46   88.072147     5.1e+04
iter: 125  17:58:48   98.451485     5.6e+04
iter: 126  17:58:49  109.905465     6.2e+04
iter: 127  17:58:51  122.478193     6.9e+04
iter: 128  17:58:52  136.249535     7.9e+04
iter: 129  17:58:53  151.274691     9.1e+04
iter: 130  17:58:55  167.494913     1.0e+05
iter: 131  17:58:56  184.651965     1.2e+05
iter: 132  17:58:58  202.318672     1.3e+05
iter: 133  17:58:59  219.974124     1.3e+05
iter: 134  17:59:01  237.083852     1.3e+05
iter: 135  17:59:02  253.186752     1.3e+05
iter: 136  17:59:03  267.993164     1.2e+05
iter: 137  17:59:05  281.498379     1.1e+05
iter: 138  17:59:06  294.051003     1.1e+05
iter: 139  17:59:08  306.241914     1.0e+05
iter: 140  17:59:09  318.630377     9.8e+04
iter: 141  17:59:11  331.496476     9.8e+04
iter: 142  17:59:12  344.764947     1.0e+05
iter: 143  17:59:13  358.081124     1.0e+05
iter: 144  17:59:15  370.931691     1.1e+05
iter: 145  17:59:16  382.746589     1.1e+05
iter: 146  17:59:18  392.985529     1.0e+05
iter: 147  17:59:19  401.240435     9.8e+04
iter: 148  17:59:21  407.351816     9.2e+04
iter: 149  17:59:22  411.472160     8.5e+04
iter: 150  17:59:23  414.062887     7.8e+04
iter: 151  17:59:25  415.793606     7.2e+04
iter: 152  17:59:26  417.435407     6.6e+04
iter: 153  17:59:28  419.600591     5.9e+04
iter: 154  17:59:29  422.093957     5.4e+04
iter: 155  17:59:31  424.515789     5.4e+04
iter: 156  17:59:32  426.692385     6.0e+04
iter: 157  17:59:33  429.143758     7.2e+04
iter: 158  17:59:35  432.563021     8.8e+04
iter: 159  17:59:36  437.285345     1.1e+05
iter: 160  17:59:38  443.396623     1.2e+05
iter: 161  17:59:39  450.981334     1.4e+05
iter: 162  17:59:41  460.826450     1.6e+05
iter: 163  17:59:42  473.632016     1.8e+05
iter: 164  17:59:43  489.925288     1.9e+05
iter: 165  17:59:45  508.952660     2.0e+05
iter: 166  17:59:46  527.467671     2.0e+05
iter: 167  17:59:48  544.409244     2.0e+05
iter: 168  17:59:49  562.739339     2.1e+05
iter: 169  17:59:51  588.269181     2.5e+05
iter: 170  17:59:52  627.126819     3.3e+05
iter: 171  17:59:54  681.669100     4.3e+05
iter: 172  17:59:55  751.003840     5.5e+05
iter: 173  17:59:56  832.397102     6.6e+05
iter: 174  17:59:58  917.402518     7.5e+05
iter: 175  17:59:59  995.592993     8.2e+05
iter: 176  18:00:01 1061.513355     8.6e+05
iter: 177  18:00:02 1113.408824     8.9e+05
iter: 178  18:00:04 1154.190708     9.3e+05
iter: 179  18:00:05 1196.723454     9.7e+05
iter: 180  18:00:06 1229.617167     2.7e+05
iter: 181  18:00:08 1228.887933     2.5e+05
iter: 182  18:00:10 1221.227739     2.2e+05
iter: 183  18:00:11 1214.529910     1.9e+05
iter: 184  18:00:12 1212.869134     1.8e+05
iter: 185  18:00:14 1217.109632     1.7e+05
iter: 186  18:00:15 1225.374302     1.8e+05
iter: 187  18:00:17 1236.375562     1.9e+05
iter: 188  18:00:18 1249.733662     2.2e+05
iter: 189  18:00:20 1265.493516     2.6e+05
iter: 190  18:00:21 1283.937941     3.1e+05
iter: 191  18:00:23 1305.049648     3.7e+05
iter: 192  18:00:24 1329.176647     4.3e+05
iter: 193  18:00:26 1357.457483     5.1e+05
iter: 194  18:00:27 1390.672795     5.8e+05
iter: 195  18:00:28 1429.501909     6.5e+05
iter: 196  18:00:30 1474.853720     7.1e+05
iter: 197  18:00:31 1528.503915     7.7e+05
iter: 198  18:00:33 1593.372200     8.1e+05
iter: 199  18:00:34 1672.950432     8.5e+05
iter: 200  18:00:36 1770.876218     1.4e+06
iter: 201  18:00:37 1847.343159     1.4e+06
iter: 202  18:00:39 1902.173743     1.3e+06
iter: 203  18:00:40 1928.562907     1.4e+06
iter: 204  18:00:41 1939.282452     1.5e+06
iter: 205  18:00:43 1956.010286     1.7e+06
iter: 206  18:00:44 1995.602423     2.0e+06
iter: 207  18:00:46 2069.910001     2.3e+06
iter: 208  18:00:47 2186.419874     2.6e+06
iter: 209  18:00:49 2348.773805     2.9e+06
iter: 210  18:00:50 2557.769078     3.2e+06
iter: 211  18:00:51 2809.980073     3.3e+06
iter: 212  18:00:53 3098.869599     3.3e+06
iter: 213  18:00:54 3415.244204     3.2e+06
iter: 214  18:00:56 3579.682476     1.6e+06
iter: 215  18:00:57 3737.791662     1.4e+06
iter: 216  18:00:59 3872.388007     1.1e+06
iter: 217  18:01:00 3974.247750     8.9e+05
iter: 218  18:01:01 4047.324088     7.2e+05
iter: 219  18:01:03 4099.803138     6.0e+05
iter: 220  18:01:04 4145.774687     5.0e+05
iter: 221  18:01:06 4195.828599     4.1e+05
iter: 222  18:01:07 4248.300194     3.1e+05
iter: 223  18:01:09 4272.135359     1.2e+05
iter: 224  18:01:10 4288.942934     1.1e+05
iter: 225  18:01:11 4301.092834     1.1e+05
iter: 226  18:01:13 4309.961924     1.1e+05
iter: 227  18:01:14 4317.234940     1.2e+05
iter: 228  18:01:16 4326.295981     1.3e+05
iter: 229  18:01:17 4337.895443     1.3e+05
iter: 230  18:01:19 4348.590086     1.2e+05
iter: 231  18:01:20 4363.266003     1.3e+05
iter: 232  18:01:22 4385.585389     1.5e+05
iter: 233  18:01:23 4445.733885     1.9e+05
iter: 234  18:01:24 4548.067284     3.0e+05
iter: 235  18:01:26 4644.740629     4.4e+05
iter: 236  18:01:27 4762.027660     6.1e+05
iter: 237  18:01:29 4909.015743     7.7e+05
iter: 238  18:01:30 5070.533981     8.5e+05
iter: 239  18:01:32 5225.840994     8.0e+05
iter: 240  18:01:33 5376.448958     6.6e+05
iter: 241  18:01:34 5508.208374     4.7e+05
iter: 242  18:01:36 5607.795709     3.0e+05
iter: 243  18:01:37 5667.858707     1.8e+05
iter: 244  18:01:39 5703.509497     1.1e+05
iter: 245  18:01:40 5726.818828     6.0e+04
iter: 246  18:01:42 5733.527121     1.7e+04
iter: 247  18:01:43 5734.100515     1.7e+04
iter: 248  18:01:44 5734.715309     1.7e+04
iter: 249  18:01:46 5736.314893     1.6e+04
iter: 250  18:01:47 5740.382704     1.6e+04
iter: 251  18:01:49 5745.249215     1.6e+04
iter: 252  18:01:50 5754.887891     1.5e+04
iter: 253  18:01:52 5768.782525     1.4e+04
iter: 254  18:01:53 5769.094576     7.6e+04
iter: 255  18:01:54 5762.909991     1.0e+05
iter: 256  18:01:56 5766.674211     9.8e+04
iter: 257  18:01:57 5780.558510     8.0e+04
iter: 258  18:01:59 5792.533649     6.8e+04
iter: 259  18:02:00 5793.141638     6.3e+04
iter: 260  18:02:02 5797.736791     5.5e+04
iter: 261  18:02:03 5804.350393     1.0e+04
iter: 262  18:02:04 5810.040948     8.6e+03
iter: 263  18:02:06 5819.151026     9.0e+03
iter: 264  18:02:07 5824.556843     9.0e+03
iter: 265  18:02:09 5827.161557     8.8e+03
iter: 266  18:02:10 5832.140061     8.7e+03
iter: 267  18:02:12 5838.549388     5.5e+04
iter: 268  18:02:13 5840.608188     8.6e+03
iter: 269  18:02:14 5843.317538     8.3e+03
iter: 270  18:02:16 5850.309685     8.1e+03
iter: 271  18:02:17 5860.625630     7.7e+03
iter: 272  18:02:19 5870.233123     8.4e+03
iter: 273  18:02:20 5877.027593     8.7e+03
iter: 274  18:02:22 5881.124307     6.4e+03
iter: 275  18:02:23 5886.397750     6.1e+03
iter: 276  18:02:24 5889.697071     6.5e+03
iter: 277  18:02:26 5889.088234     6.2e+03
iter: 278  18:02:27 5889.327176     6.0e+03
iter: 279  18:02:29 5890.910298     5.9e+03
iter: 280  18:02:30 5894.032470     4.5e+03
iter: 281  18:02:32 5900.074187     5.0e+03
iter: 282  18:02:33 5900.544195     4.7e+03
iter: 283  18:02:34 5901.206247     4.6e+03
iter: 284  18:02:36 5904.773683     4.4e+03
iter: 285  18:02:38 5909.957265     4.4e+03
iter: 286  18:02:39 5911.916691     9.0e+03
iter: 287  18:02:40 5913.728156     9.8e+03
iter: 288  18:02:42 5915.947861     1.1e+04
iter: 289  18:02:43 5919.907337     1.0e+04
iter: 290  18:02:45 5923.298399     1.0e+04
iter: 291  18:02:46 5924.086215     4.2e+03
iter: 292  18:02:48 5924.439011     4.1e+03
iter: 293  18:02:49 5925.483776     3.8e+03
iter: 294  18:02:51 5925.843381     4.8e+03
iter: 295  18:02:52 5926.094565     3.9e+03
iter: 296  18:02:54 5926.238569     3.7e+03
iter: 297  18:02:55 5927.329309     3.5e+03
iter: 298  18:02:56 5928.408279     3.7e+03
iter: 299  18:02:58 5929.882289     4.0e+03
iter: 300  18:02:59 5931.206470     4.0e+03
iter: 301  18:03:01 5932.511925     4.3e+03
iter: 302  18:03:02 5932.997226     4.4e+03
iter: 303  18:03:04 5933.208161     4.3e+03
iter: 304  18:03:05 5933.743124     3.9e+03
iter: 305  18:03:06 5934.440511     3.3e+03
iter: 306  18:03:08 5934.999187     3.2e+03
iter: 307  18:03:09 5935.038646     3.2e+03
iter: 308  18:03:11 5935.223079     3.1e+03
iter: 309  18:03:12 5935.691385     3.0e+03
iter: 310  18:03:14 5937.080822     2.9e+03
iter: 311  18:03:15 5938.184500     2.8e+03
iter: 312  18:03:16 5940.091879     2.9e+03
iter: 313  18:03:18 5942.256524     3.0e+03
iter: 314  18:03:19 5945.521984     3.0e+03
iter: 315  18:03:21 5946.814145     2.8e+03
iter: 316  18:03:22 5947.839470     2.7e+03
iter: 317  18:03:24 5948.705235     2.7e+03
iter: 318  18:03:25 5949.794308     2.7e+03
iter: 319  18:03:28 5950.968927     2.4e+03
iter: 320  18:03:29 5952.147660     2.5e+03
iter: 321  18:03:31 5951.819532     2.1e+03
iter: 322  18:03:33 5951.856278     2.0e+03
iter: 323  18:03:34 5952.386485     2.0e+03
iter: 324  18:03:36 5953.927453     2.1e+03
iter: 325  18:03:37 5953.952675     2.0e+03
iter: 326  18:03:39 5954.418119     2.0e+03
iter: 327  18:03:40 5955.513517     2.1e+03
iter: 328  18:03:42 5956.962407     2.3e+03
iter: 329  18:03:43 5962.164143     3.2e+03
iter: 330  18:03:44 5963.189450     3.1e+03
iter: 331  18:03:46 5964.557831     2.9e+03
iter: 332  18:03:47 5969.336378     3.0e+03
iter: 333  18:03:49 5974.398359     3.2e+03

Unoccupied orbitals did not converge after 333 iterations

Converged after 168 iterations.

Dipole moment: (-0.000244, 0.000345, 0.153881) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.708985)
   1 H  ( 0.000000,  0.000000,  0.012365)
   2 H  ( 0.000000,  0.000000,  0.012358)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:         +5.510055
Potential:       -4.199695
External:        +0.000000
XC:              -6.309146
Entropy (-ST):   +0.000000
Local:           +0.312359
SIC:             +2.486842
--------------------------
Free energy:     -2.199584
Extrapolated:    -2.199584

Spin contamination: 0.040416 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -41.05041    1.00000    -42.40275    1.00000
    1    -28.15672    1.00000    -28.63486    1.00000
    2    -23.85568    1.00000    -24.97767    1.00000
    3   2943.75632    0.00000    -24.88658    1.00000
    4   2985.86916    0.00000     -2.78950    1.00000
    5   3002.18065    0.00000   2935.85416    0.00000
    6   3004.99711    0.00000   2996.63792    0.00000
    7   3008.62584    0.00000   3004.13619    0.00000
    8   3013.69163    0.00000   3008.23767    0.00000
    9   3021.23710    0.00000   3011.58119    0.00000
   10   3025.92626    0.00000   3021.15234    0.00000
   11   3027.98509    0.00000   3024.49196    0.00000
   12   3030.92256    0.00000   3028.27521    0.00000
   13   3033.43028    0.00000   3029.89320    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
    2    -33.40598    1.00000    1    -33.11839    1.00000
    0    -33.40596    1.00000    0    -33.11819    1.00000
    1    -26.25087    1.00000    3    -27.28127    1.00000
   13   2990.68845    0.00000    2    -27.28120    1.00000
    8   3000.74575    0.00000    4     -2.89231    1.00000
    3   3001.92844    0.00000    7   2983.70991    0.00000
    4   3008.09028    0.00000    8   2994.67238    0.00000
    6   3009.45926    0.00000    5   3000.81412    0.00000
   11   3010.69680    0.00000    6   3006.53152    0.00000
   10   3012.58391    0.00000    9   3006.90087    0.00000
    9   3013.63655    0.00000   13   3013.50172    0.00000
    7   3016.21822    0.00000   10   3015.31163    0.00000
   12   3017.03394    0.00000   11   3016.21056    0.00000
    5   3017.54040    0.00000   12   3022.60713    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.836084 -12.121525  -0.285441    1.000  1.000
band:   1   11.495506 -11.943352  -0.447845    1.000  1.000
band:   2   11.836043 -12.121483  -0.285439    1.000  1.000
---------------------------------------------------------
Total       35.167634 -36.186360  -1.018725


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.591022 -11.817038  -0.226016    1.000  1.000
band:   1   11.591556 -11.817574  -0.226018    1.000  1.000
band:   2   11.369420 -11.704541  -0.335121    1.000  1.000
band:   3   11.365515 -11.700725  -0.335210    1.000  1.000
band:   4    2.076402  -2.422154  -0.345752    1.000  1.000
---------------------------------------------------------
Total       47.993915 -49.462031  -1.468117


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.102     0.102   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.566     0.007   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:                 0.126     0.126   0.0% |
 Poisson:                                    0.523     0.014   0.0% |
  Communicate from 1D:                       0.105     0.105   0.0% |
  Communicate from 2D:                       0.080     0.080   0.0% |
  Communicate to 1D:                         0.129     0.129   0.0% |
  Communicate to 2D:                         0.083     0.083   0.0% |
  FFT 1D:                                    0.023     0.023   0.0% |
  FFT 2D:                                    0.090     0.090   0.0% |
 XC 3D grid:                                 1.787     1.787   0.0% |
 vbar:                                       0.012     0.012   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               13468.387     7.600   0.1% |
 Apply hamiltonian:                          0.153     0.153   0.0% |
 Direct Minimisation step:               13454.250   120.083   0.9% |
  Get Search Direction:                    853.639   853.639   6.2% |-|
  Gradient unoccupied orbitals:            109.956    50.330   0.4% |
   Apply hamiltonian:                       34.040    34.040   0.2% |
   Orthonormalize:                          25.586     0.072   0.0% |
    calc_s_matrix:                           4.822     4.822   0.0% |
    inverse-cholesky:                        0.986     0.986   0.0% |
    projections:                             0.035     0.035   0.0% |
    rotate_psi_s:                           19.671    19.671   0.1% |
  Inner loop:                            12353.198   301.965   2.2% ||
   Density:                                  0.643     0.000   0.0% |
    Atomic density matrices:                 0.154     0.154   0.0% |
    Mix:                                     0.404     0.404   0.0% |
    Multipole moments:                       0.022     0.022   0.0% |
    Pseudo density:                          0.063     0.063   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  8519.615    91.944   0.7% |
    KS e/g grid calculations:              818.319    39.612   0.3% |
     Apply hamiltonian:                    778.706   778.706   5.7% |-|
    SIC e/g grid calculations:            7511.878    72.943   0.5% |
     Get Pseudo Potential:                6410.559  6410.559  46.8% |------------------|
     PAW:                                 1028.375  1028.375   7.5% |--|
    Unitary gradients:                      97.475    97.475   0.7% |
   Hamiltonian:                              6.550     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:                             0.235     0.235   0.0% |
    Hartree integrate/restrict:              0.202     0.202   0.0% |
    New Kinetic Energy:                      0.614     0.614   0.0% |
    Poisson:                                 1.102     0.073   0.0% |
     Communicate from 1D:                    0.201     0.201   0.0% |
     Communicate from 2D:                    0.204     0.204   0.0% |
     Communicate to 1D:                      0.166     0.166   0.0% |
     Communicate to 2D:                      0.248     0.248   0.0% |
     FFT 1D:                                 0.069     0.069   0.0% |
     FFT 2D:                                 0.140     0.140   0.0% |
    XC 3D grid:                              4.378     4.378   0.0% |
    vbar:                                    0.014     0.014   0.0% |
   Unitary matrix:                           0.870     0.870   0.0% |
   Update Kohn-Sham energy:               3523.555     0.083   0.0% |
    Density:                               251.789     0.047   0.0% |
     Atomic density matrices:               45.669    45.669   0.3% |
     Mix:                                  164.440   164.440   1.2% |
     Multipole moments:                      4.740     4.740   0.0% |
     Pseudo density:                        36.893    36.837   0.3% |
      Symmetrize density:                    0.055     0.055   0.0% |
    Hamiltonian:                          3271.683     4.346   0.0% |
     Atomic:                                 0.456     0.449   0.0% |
      XC Correction:                         0.007     0.007   0.0% |
     Calculate atomic Hamiltonians:          0.525     0.525   0.0% |
     Communicate:                          114.804   114.804   0.8% |
     Hartree integrate/restrict:           115.163   115.163   0.8% |
     New Kinetic Energy:                   239.735   239.735   1.7% ||
     Poisson:                              534.406    26.588   0.2% |
      Communicate from 1D:                  89.094    89.094   0.7% |
      Communicate from 2D:                  84.130    84.130   0.6% |
      Communicate to 1D:                    81.676    81.676   0.6% |
      Communicate to 2D:                    98.138    98.138   0.7% |
      FFT 1D:                               47.763    47.763   0.3% |
      FFT 2D:                              107.016   107.016   0.8% |
     XC 3D grid:                          2250.303  2250.303  16.4% |------|
     vbar:                                  11.945    11.945   0.1% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           17.373     0.050   0.0% |
   calc_s_matrix:                            3.214     3.214   0.0% |
   inverse-cholesky:                         2.685     2.685   0.0% |
   projections:                              0.023     0.023   0.0% |
   rotate_psi_s:                            11.401    11.401   0.1% |
 Inner loop:                                 4.785     0.691   0.0% |
  Energy and gradients:                      2.938     0.043   0.0% |
   KS e/g grid calculations:                 0.162     0.018   0.0% |
    Apply hamiltonian:                       0.144     0.144   0.0% |
   SIC e/g grid calculations:                2.701     0.054   0.0% |
    Get Pseudo Potential:                    2.172     2.172   0.0% |
    PAW:                                     0.475     0.475   0.0% |
   Unitary gradients:                        0.032     0.032   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.155     0.000   0.0% |
   Density:                                  0.071     0.000   0.0% |
    Atomic density matrices:                 0.008     0.008   0.0% |
    Mix:                                     0.047     0.047   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.016     0.016   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.084     0.002   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.034     0.034   0.0% |
    Hartree integrate/restrict:              0.039     0.039   0.0% |
    New Kinetic Energy:                      0.045     0.045   0.0% |
    Poisson:                                 0.177     0.010   0.0% |
     Communicate from 1D:                    0.028     0.028   0.0% |
     Communicate from 2D:                    0.027     0.027   0.0% |
     Communicate to 1D:                      0.026     0.026   0.0% |
     Communicate to 2D:                      0.027     0.027   0.0% |
     FFT 1D:                                 0.018     0.018   0.0% |
     FFT 2D:                                 0.041     0.041   0.0% |
    XC 3D grid:                              0.782     0.782   0.0% |
    vbar:                                    0.006     0.006   0.0% |
 Orthonormalize:                             0.226     0.000   0.0% |
  Orthonormalize:                            0.226     0.000   0.0% |
   calc_s_matrix:                            0.043     0.043   0.0% |
   inverse-cholesky:                         0.044     0.044   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.138     0.138   0.0% |
 SIC e/g grid calculations:                  1.373     0.050   0.0% |
  Get Pseudo Potential:                      1.087     1.087   0.0% |
  PAW:                                       0.237     0.237   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                     230.539   230.539   1.7% ||
-------------------------------------------------------------------
Total:                                             13701.595 100.0%

Memory usage: 2.17 GiB
Date: Fri Aug 25 18:06:29 2023
