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

User:   aes38@compute-57
Date:   Thu Aug 17 14:13:39 2023
Arch:   x86_64
Pid:    615158
CWD:    /users/home/aes38/Rydberg/new/water/complex/startfd/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 ../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: 322.37 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:
  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}

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: 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.)

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
 

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: 402.51 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 14:18:04    -3.492504  +0.68  -4.05c   -2.0000
iter:   2 14:19:55    -3.983481  -0.12  -4.11c   -2.0000
iter:   3 14:21:37    -4.072046  -0.58  -3.65    -2.0000
iter:   4 14:23:33    -4.196961  -0.11  -4.12c   -2.0000
iter:   5 14:25:56    -4.311056  +0.38  -3.78    -2.0000
iter:   6 14:27:43    -4.350384  +1.07  -4.57c   -2.0000
iter:   7 14:30:20    -4.544621  +1.29  -4.77c   -2.0000
iter:   8 14:32:41    -4.474781  +1.87  -4.61c   -2.0000
iter:   9 14:34:54    -4.650978  +1.26  -5.02c   -2.0000
iter:  10 14:37:02    -4.704312  +0.10  -5.32c   -2.0000
iter:  11 14:39:00    -4.706309  +0.41  -3.60    -2.0000
iter:  12 14:43:15    -4.703138c +0.69  -4.37c   -2.0000
iter:  13 14:46:54    -4.705896c +0.24  -4.50c   -2.0000
iter:  14 14:58:16    -4.715815  -0.22  -1.73    -2.0000
iter:  15 14:59:55    -4.722042  -0.74  -4.22c   -2.0000
iter:  16 15:01:18    -4.721130  -0.47  -2.20    -2.0000
iter:  17 15:02:43    -4.718548c +0.05  -2.79    -2.0000
iter:  18 15:04:50    -4.722225c -0.86  -3.52    -2.0000
iter:  19 15:06:07    -4.669424  +0.80  -3.61    -2.0000
iter:  20 15:07:07    -4.705883  +0.42  -3.41    -2.0000
iter:  21 15:08:28    -4.683819  +0.55  -3.46    -2.0000
iter:  22 15:09:40    -4.712943  +0.69  -3.38    -2.0000
iter:  23 15:11:07    -4.669086  +0.87  -3.96    -2.0000
iter:  24 15:12:02    -4.698710  +0.28  -3.66    -2.0000
iter:  25 15:12:55    -4.679749  +1.16  -4.03c   -2.0000
iter:  26 15:13:47    -4.723200  +0.03  -3.49    -2.0000
iter:  27 15:14:51    -4.711027  +0.76  -3.84    -2.0000
iter:  28 15:15:51    -4.725750  -0.24  -3.52    -2.0000
iter:  29 15:16:45    -4.723829  +0.12  -4.37c   -2.0000
iter:  30 15:17:38    -4.727333c -1.10  -4.61c   -2.0000
iter:  31 15:18:23    -4.727315c -0.99  -3.12    -2.0000
iter:  32 15:18:56    -4.727281c -0.86  -4.45c   -2.0000
iter:  33 15:19:55    -4.719980  +0.46  -3.72    -2.0000
iter:  34 15:20:50    -4.727652  -1.27  -3.40    -2.0000
iter:  35 15:21:42    -4.727759  -1.80  -3.97    -2.0000
iter:  36 15:22:33    -4.727837c -2.51  -4.43c   -2.0000
iter:  37 15:23:31    -4.727498c -0.80  -4.00    -2.0000
iter:  38 15:24:22    -4.727846c -1.84  -3.73    -2.0000
iter:  39 15:25:01    -4.727882c -2.14  -4.25c   -2.0000
iter:  40 15:25:46    -4.727861c -1.67  -3.93    -2.0000
iter:  41 15:26:38    -4.727864c -1.73  -4.09c   -2.0000
iter:  42 15:27:24    -4.727873c -1.68  -3.57    -2.0000
iter:  43 15:28:11    -4.727851c -1.60  -3.28    -2.0000
iter:  44 15:28:58    -4.727902c -2.18  -3.31    -2.0000
iter:  45 15:29:24    -4.727890c -1.93  -4.23c   -2.0000
iter:  46 15:29:50    -4.727919c -2.76  -4.44c   -2.0000
iter:  47 15:30:36    -4.727922c -3.14  -3.76    -2.0000
iter:  48 15:31:03    -4.727922c -2.79  -4.19c   -2.0000
iter:  49 15:31:28    -4.727924c -2.88  -4.31c   -2.0000
iter:  50 15:32:02    -4.727911c -2.21  -3.28    -2.0000
iter:  51 15:32:36    -4.727925c -3.32  -3.52    -2.0000
iter:  52 15:32:55    -4.727927c -3.49  -4.65c   -2.0000
iter:  53 15:33:34    -4.727877c -2.02  -3.74    -2.0000
iter:  54 15:34:08    -4.727923c -2.75  -3.63    -2.0000
iter:  55 15:34:47    -4.727868c -1.60  -3.90    -2.0000
iter:  56 15:35:22    -4.727927c -4.49  -2.78    -2.0000
iter:  57 15:35:41    -4.727927c -5.45  -5.53c   -2.0000
iter:  58 15:36:00    -4.727926c -3.65  -4.93c   -2.0000
iter:  59 15:36:24    -4.727926c -3.33  -4.06c   -2.0000
iter:  60 15:36:43    -4.727927c -3.65  -4.59c   -2.0000
iter:  61 15:37:02    -4.727925c -3.08  -4.43c   -2.0000
iter:  62 15:37:20    -4.727927c -4.41  -5.30c   -2.0000
iter:  63 15:37:55    -4.727925c -2.98  -4.14c   -2.0000
iter:  64 15:38:14    -4.727927c -3.26  -4.87c   -2.0000
iter:  65 15:38:53    -4.727839c -1.76  -4.27c   -2.0000
iter:  66 15:39:28    -4.727914c -2.22  -4.05c   -2.0000
iter:  67 15:39:52    -4.727205c -0.56  -4.39c   -2.0000
iter:  68 15:40:08    -4.727926c -3.34  -4.78c   -2.0000
iter:  69 15:40:20    -4.727926c -3.40  -3.77    -2.0000
iter:  70 15:40:26    -4.727927c -3.38  -4.84c   -2.0000
iter:  71 15:40:42    -4.727871c -1.77  -4.50c   -2.0000
iter:  72 15:40:55    -4.727927c -3.45  -3.72    -2.0000
iter:  73 15:41:09    -4.727917c -2.47  -4.21c   -2.0000
iter:  74 15:41:21    -4.727925c -3.20  -3.39    -2.0000
iter:  75 15:41:27    -4.727927c -3.59  -5.10c   -2.0000
iter:  76 15:41:41    -4.727901c -2.09  -3.40    -2.0000
iter:  77 15:41:55    -4.727927c -3.82  -3.27    -2.0000
iter:  78 15:42:01    -4.727928c -3.54  -4.81c   -2.0000
iter:  79 15:42:20    -4.727296c -0.67  -4.18c   -2.0000
iter:  80 15:42:37    -4.727926c -3.23  -4.44c   -2.0000
iter:  81 15:42:51    -4.727919c -2.57  -4.22c   -2.0000
iter:  82 15:43:02    -4.727919c -2.53  -3.30    -2.0000
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iter: 336 16:48:25    -4.667345c -4.38  -3.46    -2.0000
iter: 337 16:48:36    -4.667345c -4.90  -3.64    -2.0000
iter: 338 16:48:45    -4.667345c -5.40  -3.98    -2.0000
iter: 339 16:48:56    -4.667345c -5.09  -3.34    -2.0000
iter: 340 16:49:08    -4.667345c -4.31  -3.50    -2.0000
iter: 341 16:49:14    -4.667345c -5.69  -5.33c   -2.0000
iter: 342 16:49:20    -4.667345c -6.42  -5.73c   -2.0000
iter: 343 16:49:27    -4.667345c -5.56  -5.63c   -2.0000
iter: 344 16:49:33    -4.667345c -5.98  -6.00c   -2.0000
iter: 345 16:49:41    -4.667345c -5.30  -4.43c   -2.0000
iter: 346 16:49:52    -4.667345c -5.85  -3.78    -2.0000
iter: 347 16:49:59    -4.667345c -5.90  -5.53c   -2.0000
iter: 348 16:50:08    -4.667345c -6.03  -4.58c   -2.0000
iter: 349 16:50:19    -4.667345c -5.86  -3.85    -2.0000
iter: 350 16:50:25    -4.667345c -5.98  -5.92c   -2.0000
iter: 351 16:50:32    -4.667345c -6.36  -6.17c   -2.0000
iter: 352 16:50:39    -4.667345c -6.63  -6.70c   -2.0000
iter: 353 16:50:45    -4.667345c -6.51  -6.71c   -2.0000
iter: 354 16:50:51    -4.667345c -6.86  -6.62c   -2.0000
iter: 355 16:50:57    -4.667345c -6.39  -6.22c   -2.0000
iter: 356 16:51:04    -4.667345c -6.35  -6.79c   -2.0000
iter: 357 16:51:10    -4.667345c -6.26  -6.29c   -2.0000
iter: 358 16:51:17    -4.667345c -5.74  -6.17c   -2.0000
iter: 359 16:51:23    -4.667345c -6.46  -6.38c   -2.0000
iter: 360 16:51:29    -4.667345c -6.48  -6.45c   -2.0000
iter: 361 16:51:35    -4.667345c -6.28  -6.75c   -2.0000
iter: 362 16:51:41    -4.667345c -6.40  -6.40c   -2.0000
iter: 363 16:51:48    -4.667345c -7.19  -6.29c   -2.0000
iter: 364 16:51:54    -4.667345c -6.75  -6.34c   -2.0000
iter: 365 16:52:00    -4.667345c -6.50  -6.54c   -2.0000
iter: 366 16:52:06    -4.667345c -6.29  -6.24c   -2.0000
iter: 367 16:52:13    -4.667345c -6.17  -6.09c   -2.0000
iter: 368 16:52:19    -4.667345c -6.34  -5.55c   -2.0000
iter: 369 16:52:25    -4.667345c -5.95  -5.39c   -2.0000
iter: 370 16:52:34    -4.667345c -5.76  -4.04c   -2.0000
iter: 371 16:52:40    -4.667345c -4.81  -4.94c   -2.0000
iter: 372 16:52:57    -4.667338c -3.19  -3.60    -2.0000
iter: 373 16:53:12    -4.667343c -3.17  -3.89    -2.0000
iter: 374 16:53:24    -4.667273c -1.58  -3.10    -2.0000
iter: 375 16:53:38    -4.667345c -5.37  -3.84    -2.0000
iter: 376 16:53:44    -4.667345c -5.66  -4.97c   -2.0000
iter: 377 16:54:01    -4.667340c -4.09  -3.67    -2.0000
iter: 378 16:54:17    -4.667345c -4.23  -3.73    -2.0000
iter: 379 16:54:28    -4.667315c -1.98  -2.96    -2.0000
iter: 380 16:54:39    -4.667345c -4.83  -3.06    -2.0000
iter: 381 16:54:46    -4.667345c -5.83  -5.67c   -2.0000
iter: 382 16:54:54    -4.667345c -4.67  -4.07c   -2.0000
iter: 383 16:55:00    -4.667345c -5.99  -5.31c   -2.0000
iter: 384 16:55:12    -4.667345c -4.73  -3.32    -2.0000
iter: 385 16:55:23    -4.667345c -5.89  -3.65    -2.0000
iter: 386 16:55:29    -4.667345c -5.47  -5.77c   -2.0000
iter: 387 16:55:35    -4.667345c -5.77  -5.61c   -2.0000
iter: 388 16:55:41    -4.667345c -5.79  -5.20c   -2.0000
iter: 389 16:55:53    -4.667345c -4.35  -3.67    -2.0000
iter: 390 16:56:04    -4.667345c -3.87  -3.54    -2.0000
iter: 391 16:56:15    -4.667342c -2.94  -3.55    -2.0000
iter: 392 16:56:25    -4.667345c -5.93  -4.73c   -2.0000
iter: 393 16:56:31    -4.667345c -6.23  -5.48c   -2.0000
iter: 394 16:56:44    -4.667343c -4.69  -3.88    -2.0000
iter: 395 16:56:58    -4.667345c -4.53  -3.87    -2.0000
iter: 396 16:57:10    -4.667336c -2.59  -2.86    -2.0000
iter: 397 16:57:21    -4.667345c -5.91  -3.07    -2.0000
iter: 398 16:57:27    -4.667345c -5.96  -5.18c   -2.0000
iter: 399 16:57:39    -4.667345c -4.79  -3.28    -2.0000
iter: 400 16:57:45    -4.667345c -6.04  -4.86c   -2.0000
iter: 401 16:57:58    -4.667337c -3.57  -3.70    -2.0000
iter: 402 16:58:15    -4.667344c -3.28  -3.65    -2.0000
iter: 403 16:58:26    -4.667294c -1.74  -3.45    -2.0000
iter: 404 16:58:40    -4.667345c -5.57  -3.89    -2.0000
iter: 405 16:58:46    -4.667345c -5.60  -5.14c   -2.0000
iter: 406 16:59:03    -4.667341c -4.27  -3.90    -2.0000
iter: 407 16:59:16    -4.667345c -4.22  -3.87    -2.0000
iter: 408 16:59:28    -4.667324c -2.12  -3.43    -2.0000
iter: 409 16:59:39    -4.667345c -5.51  -3.50    -2.0000
iter: 410 16:59:46    -4.667345c -6.50  -5.37c   -2.0000
iter: 411 16:59:57    -4.667345c -4.60  -3.28    -2.0000
iter: 412 17:00:09    -4.667345c -6.16  -3.35    -2.0000
iter: 413 17:00:20    -4.667345c -4.32  -3.31    -2.0000
iter: 414 17:00:28    -4.667345c -4.98  -3.80    -2.0000
iter: 415 17:00:40    -4.667345c -5.21  -3.14    -2.0000
iter: 416 17:00:51    -4.667345c -5.14  -3.74    -2.0000
iter: 417 17:00:57    -4.667345c -6.04  -5.87c   -2.0000
iter: 418 17:01:03    -4.667345c -5.80  -5.74c   -2.0000
iter: 419 17:01:10    -4.667345c -6.40  -5.76c   -2.0000
iter: 420 17:01:16    -4.667345c -5.73  -5.21c   -2.0000
iter: 421 17:01:28    -4.667345c -5.55  -3.60    -2.0000
iter: 422 17:01:39    -4.667345c -5.00  -3.88    -2.0000
iter: 423 17:01:45    -4.667345c -5.18  -5.39c   -2.0000
iter: 424 17:01:54    -4.667345c -5.80  -4.54c   -2.0000
iter: 425 17:02:05    -4.667345c -5.98  -3.79    -2.0000
iter: 426 17:02:12    -4.667345c -5.22  -5.66c   -2.0000
iter: 427 17:02:18    -4.667345c -6.23  -5.65c   -2.0000
iter: 428 17:02:24    -4.667345c -6.36  -6.16c   -2.0000
iter: 429 17:02:30    -4.667345c -6.24  -6.02c   -2.0000
iter: 430 17:02:36    -4.667345c -6.44  -6.06c   -2.0000
iter: 431 17:02:43    -4.667345c -6.34  -6.09c   -2.0000
iter: 432 17:02:49    -4.667345c -6.71  -5.74c   -2.0000
iter: 433 17:02:58    -4.667345c -5.47  -3.99    -2.0000
iter: 434 17:03:04    -4.667345c -5.55  -5.58c   -2.0000
iter: 435 17:03:15    -4.667344c -3.83  -3.08    -2.0000
iter: 436 17:03:29    -4.667345c -4.58  -3.94    -2.0000
iter: 437 17:03:40    -4.667345c -4.14  -3.22    -2.0000
iter: 438 17:03:51    -4.667345c -4.43  -3.56    -2.0000
iter: 439 17:04:03    -4.667345c -5.59  -3.67    -2.0000
iter: 440 17:04:09    -4.667345c -4.92  -5.64c   -2.0000
iter: 441 17:04:16    -4.667345c -5.08  -4.97c   -2.0000
iter: 442 17:04:27    -4.667345c -4.17  -3.60    -2.0000
iter: 443 17:04:33    -4.667345c -4.95  -4.93c   -2.0000
iter: 444 17:04:49    -4.667344c -4.14  -3.89    -2.0000
iter: 445 17:05:01    -4.667345c -3.75  -3.42    -2.0000
iter: 446 17:05:12    -4.667335c -2.46  -3.10    -2.0000
iter: 447 17:05:24    -4.667345c -5.15  -3.25    -2.0000
iter: 448 17:05:30    -4.667345c -6.03  -5.07c   -2.0000
iter: 449 17:05:41    -4.667345c -4.23  -3.09    -2.0000
iter: 450 17:05:57    -4.667345c -4.42  -3.97    -2.0000
iter: 451 17:06:08    -4.667344c -3.51  -3.52    -2.0000
iter: 452 17:06:20    -4.667345c -6.08  -3.71    -2.0000
iter: 453 17:06:26    -4.667345c -5.93  -5.27c   -2.0000
iter: 454 17:06:42    -4.667344c -4.71  -3.93    -2.0000
iter: 455 17:06:57    -4.667345c -3.73  -3.85    -2.0000
iter: 456 17:07:08    -4.667289c -1.68  -3.03    -2.0000
iter: 457 17:07:19    -4.667345c -6.39  -3.01    -2.0000
iter: 458 17:07:31    -4.667345c -4.57  -3.24    -2.0000
iter: 459 17:07:37    -4.667345c -5.91  -5.01c   -2.0000
iter: 460 17:07:53    -4.667342c -3.16  -3.89    -2.0000
iter: 461 17:08:07    -4.667345c -4.12  -3.87    -2.0000
iter: 462 17:08:19    -4.667342c -2.92  -3.16    -2.0000
iter: 463 17:08:30    -4.667345c -5.60  -3.21    -2.0000
iter: 464 17:08:37    -4.667345c -4.89  -5.16c   -2.0000
iter: 465 17:08:48    -4.667345c -4.42  -3.28    -2.0000
iter: 466 17:09:00    -4.667345c -4.18  -3.31    -2.0000
iter: 467 17:09:11    -4.667341c -2.86  -3.64    -2.0000
iter: 468 17:09:22    -4.667345c -6.87  -3.58    -2.0000
iter: 469 17:09:28    -4.667345c -5.77  -5.26c   -2.0000
iter: 470 17:09:40    -4.667345c -4.69  -3.27    -2.0000
iter: 471 17:09:51    -4.667345c -5.61  -3.42    -2.0000
iter: 472 17:10:02    -4.667345c -4.71  -3.48    -2.0000
iter: 473 17:10:11    -4.667345c -6.17  -4.01c   -2.0000
iter: 474 17:10:22    -4.667345c -4.37  -3.37    -2.0000
iter: 475 17:10:33    -4.667345c -5.79  -3.72    -2.0000
iter: 476 17:10:40    -4.667345c -6.42  -5.94c   -2.0000
iter: 477 17:10:46    -4.667345c -5.61  -5.82c   -2.0000
iter: 478 17:10:52    -4.667345c -6.28  -6.07c   -2.0000
iter: 479 17:11:01    -4.667345c -6.08  -4.20c   -2.0000
iter: 480 17:11:07    -4.667345c -6.89  -6.12c   -2.0000
iter: 481 17:11:18    -4.667345c -5.48  -3.37    -2.0000
iter: 482 17:11:24    -4.667345c -6.43  -5.55c   -2.0000
iter: 483 17:11:31    -4.667345c -5.98  -5.34c   -2.0000
iter: 484 17:11:37    -4.667345c -5.17  -5.54c   -2.0000
iter: 485 17:11:43    -4.667345c -4.98  -5.64c   -2.0000
iter: 486 17:11:49    -4.667345c -5.66  -5.38c   -2.0000
iter: 487 17:11:56    -4.667345c -5.41  -5.36c   -2.0000
iter: 488 17:12:02    -4.667345c -5.51  -5.35c   -2.0000
iter: 489 17:12:08    -4.667345c -5.98  -5.61c   -2.0000
iter: 490 17:12:20    -4.667345c -4.98  -3.33    -2.0000
iter: 491 17:12:31    -4.667345c -4.45  -3.43    -2.0000
iter: 492 17:12:42    -4.667343c -3.10  -3.90    -2.0000
iter: 493 17:12:54    -4.667345c -5.29  -3.83    -2.0000
iter: 494 17:13:00    -4.667345c -5.78  -5.54c   -2.0000
iter: 495 17:13:08    -4.667345c -5.42  -3.90    -2.0000
iter: 496 17:13:19    -4.667345c -5.82  -3.17    -2.0000
iter: 497 17:13:26    -4.667345c -5.49  -5.39c   -2.0000
iter: 498 17:13:32    -4.667345c -5.94  -5.07c   -2.0000
iter: 499 17:13:44    -4.667345c -4.88  -3.14    -2.0000
iter: 500 17:13:50    -4.667345c -5.47  -5.17c   -2.0000
iter: 501 17:14:01    -4.667345c -3.94  -3.19    -2.0000
iter: 502 17:14:13    -4.667345c -3.63  -3.91    -2.0000
iter: 503 17:14:19    -4.667345c -6.17  -5.18c   -2.0000
iter: 504 17:14:25    -4.667345c -5.61  -5.33c   -2.0000
iter: 505 17:14:31    -4.667345c -5.27  -5.22c   -2.0000
iter: 506 17:14:43    -4.667345c -3.79  -3.39    -2.0000
iter: 507 17:14:54    -4.667345c -5.35  -3.81    -2.0000
iter: 508 17:15:01    -4.667345c -5.17  -5.22c   -2.0000
iter: 509 17:15:12    -4.667345c -4.00  -3.84    -2.0000
iter: 510 17:15:23    -4.667345c -5.89  -3.86    -2.0000
iter: 511 17:15:30    -4.667345c -6.78  -6.08c   -2.0000
iter: 512 17:15:36    -4.667345c -6.06  -5.86c   -2.0000
iter: 513 17:15:42    -4.667345c -5.98  -5.73c   -2.0000
iter: 514 17:15:48    -4.667345c -5.05  -5.36c   -2.0000
iter: 515 17:15:55    -4.667345c -6.39  -6.00c   -2.0000
iter: 516 17:16:01    -4.667345c -6.02  -5.83c   -2.0000
iter: 517 17:16:07    -4.667345c -5.85  -6.17c   -2.0000
iter: 518 17:16:13    -4.667345c -5.04  -5.60c   -2.0000
iter: 519 17:16:20    -4.667345c -6.32  -5.62c   -2.0000
iter: 520 17:16:26    -4.667345c -5.62  -5.61c   -2.0000
iter: 521 17:16:32    -4.667345c -4.66  -4.80c   -2.0000
iter: 522 17:16:43    -4.667345c -4.17  -3.26    -2.0000
iter: 523 17:16:50    -4.667345c -4.45  -4.57c   -2.0000
iter: 524 17:17:09    -4.667325c -2.41  -4.67c   -2.0000
iter: 525 17:17:25    -4.667343c -3.13  -3.85    -2.0000
iter: 526 17:17:36    -4.667329c -2.22  -3.14    -2.0000
iter: 527 17:17:48    -4.667345c -5.71  -3.32    -2.0000
iter: 528 17:17:54    -4.667345c -5.90  -5.50c   -2.0000
iter: 529 17:18:05    -4.667345c -4.89  -3.65    -2.0000
iter: 530 17:18:16    -4.667345c -5.16  -3.68    -2.0000
iter: 531 17:18:22    -4.667345c -4.16  -5.14c   -2.0000
iter: 532 17:18:29    -4.667345c -5.06  -5.24c   -2.0000
iter: 533 17:18:40    -4.667345c -4.49  -3.36    -2.0000
iter: 534 17:18:51    -4.667345c -5.80  -3.44    -2.0000
iter: 535 17:18:57    -4.667345c -4.72  -5.48c   -2.0000
iter: 536 17:19:03    -4.667345c -6.44  -5.83c   -2.0000
iter: 537 17:19:09    -4.667345c -5.26  -5.64c   -2.0000
iter: 538 17:19:16    -4.667345c -4.36  -5.06c   -2.0000
iter: 539 17:19:28    -4.667345c -3.81  -3.26    -2.0000
iter: 540 17:19:39    -4.667345c -5.00  -3.43    -2.0000
iter: 541 17:19:45    -4.667345c -4.68  -5.61c   -2.0000
iter: 542 17:19:51    -4.667345c -5.93  -6.14c   -2.0000
iter: 543 17:19:58    -4.667345c -5.36  -6.09c   -2.0000
iter: 544 17:20:04    -4.667345c -4.74  -5.64c   -2.0000
iter: 545 17:20:11    -4.667345c -4.62  -5.49c   -2.0000
iter: 546 17:20:17    -4.667345c -4.00  -5.14c   -2.0000
iter: 547 17:20:23    -4.667345c -5.02  -5.51c   -2.0000
iter: 548 17:20:35    -4.667345c -5.04  -3.53    -2.0000
iter: 549 17:20:41    -4.667345c -4.74  -5.35c   -2.0000
iter: 550 17:20:49    -4.667345c -4.48  -4.29c   -2.0000
iter: 551 17:20:55    -4.667345c -4.58  -5.43c   -2.0000
iter: 552 17:21:02    -4.667345c -5.15  -5.42c   -2.0000
iter: 553 17:21:08    -4.667345c -5.68  -5.34c   -2.0000
iter: 554 17:21:15    -4.667345c -4.90  -5.32c   -2.0000
iter: 555 17:21:21    -4.667345c -4.97  -5.20c   -2.0000
iter: 556 17:21:32    -4.667345c -4.54  -3.43    -2.0000
iter: 557 17:21:38    -4.667345c -5.65  -5.11c   -2.0000
iter: 558 17:21:50    -4.667345c -3.76  -3.46    -2.0000
iter: 559 17:22:01    -4.667344c -3.39  -3.57    -2.0000
iter: 560 17:22:12    -4.667345c -4.36  -3.72    -2.0000
iter: 561 17:22:19    -4.667345c -5.43  -5.69c   -2.0000
iter: 562 17:22:25    -4.667345c -5.94  -5.32c   -2.0000
iter: 563 17:22:31    -4.667345c -5.33  -5.45c   -2.0000
iter: 564 17:22:38    -4.667345c -5.65  -5.36c   -2.0000
iter: 565 17:22:44    -4.667345c -5.93  -5.36c   -2.0000
iter: 566 17:22:55    -4.667345c -5.37  -3.65    -2.0000
iter: 567 17:23:07    -4.667344c -3.45  -3.87    -2.0000
iter: 568 17:23:16    -4.667345c -5.12  -3.98    -2.0000
iter: 569 17:23:27    -4.667344c -3.31  -3.37    -2.0000
iter: 570 17:23:38    -4.667345c -4.31  -3.69    -2.0000
iter: 571 17:23:44    -4.667345c -5.57  -6.10c   -2.0000
iter: 572 17:23:50    -4.667345c -6.94  -5.75c   -2.0000
iter: 573 17:23:57    -4.667345c -4.85  -4.92c   -2.0000
iter: 574 17:24:03    -4.667345c -4.92  -5.17c   -2.0000
iter: 575 17:24:14    -4.667345c -4.22  -3.35    -2.0000
iter: 576 17:24:25    -4.667345c -4.46  -3.60    -2.0000
iter: 577 17:24:34    -4.667332c -2.34  -3.84    -2.0000
iter: 578 17:24:45    -4.667345c -4.32  -3.49    -2.0000
iter: 579 17:24:51    -4.667345c -5.88  -5.38c   -2.0000
iter: 580 17:24:57    -4.667345c -4.40  -4.96c   -2.0000
iter: 581 17:25:04    -4.667345c -4.09  -4.90c   -2.0000
iter: 582 17:25:15    -4.667344c -3.73  -3.16    -2.0000
iter: 583 17:25:27    -4.667345c -4.15  -3.42    -2.0000
iter: 584 17:25:35    -4.667341c -2.88  -4.23c   -2.0000
iter: 585 17:25:47    -4.667344c -3.45  -3.54    -2.0000
iter: 586 17:25:56    -4.667341c -2.86  -4.16c   -2.0000
iter: 587 17:26:07    -4.667345c -4.64  -3.54    -2.0000
iter: 588 17:26:13    -4.667345c -4.61  -5.29c   -2.0000
iter: 589 17:26:19    -4.667345c -5.54  -5.96c   -2.0000
iter: 590 17:26:26    -4.667345c -7.40c -6.08c   -2.0000

Occupied states converged after 776 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:26:28  -15.199017     5.1e+00
iter:   2  17:26:30  -15.241743     5.5e+00
iter:   3  17:26:32  -15.267741     5.6e+00
iter:   4  17:26:35  -15.371761     1.1e+01
iter:   5  17:26:37  -15.372860     2.8e+01
iter:   6  17:26:39  -15.384872     1.7e+01
iter:   7  17:26:41  -15.377408     7.6e+00
iter:   8  17:26:44  -15.389916     1.0e+01
iter:   9  17:26:46  -15.454265     8.9e+00
iter:  10  17:26:48  -15.472448     1.1e+01
iter:  11  17:26:50  -15.505699     4.9e+01
iter:  12  17:26:53  -15.445538     9.0e+00
iter:  13  17:26:55  -15.428697     9.3e+00
iter:  14  17:26:57  -15.440144     8.8e+00
iter:  15  17:27:00  -15.554514     4.9e+00
iter:  16  17:27:02  -15.665821     1.0e+01
iter:  17  17:27:05  -15.642779     1.2e+01
iter:  18  17:27:07  -15.635006     6.7e+00
iter:  19  17:27:09  -15.686067     4.2e+00
iter:  20  17:27:12  -15.683197     3.5e+00
iter:  21  17:27:14  -15.719220     7.4e+00
iter:  22  17:27:16  -15.717109     7.5e+00
iter:  23  17:27:18  -15.710399     1.1e+00
iter:  24  17:27:20  -15.705670     2.4e+00
iter:  25  17:27:23  -15.737317     1.4e+00
iter:  26  17:27:25  -15.759901     4.7e+00
iter:  27  17:27:27  -15.752807     4.1e+00
iter:  28  17:27:29  -15.755437     2.1e+00
iter:  29  17:27:32  -15.764326     1.3e+00
iter:  30  17:27:34  -15.773000     6.7e-01
iter:  31  17:27:37  -15.782484     3.2e+00
iter:  32  17:27:39  -15.768018     2.3e+01
iter:  33  17:27:42  -15.781799     1.6e+00
iter:  34  17:27:44  -15.783935     9.1e-02
iter:  35  17:27:46  -15.784170     5.3e-02
iter:  36  17:27:49  -15.783325     1.6e+00
iter:  37  17:27:51  -15.780437     1.7e+00
iter:  38  17:27:53  -15.783510     1.4e-01
iter:  39  17:27:55  -15.784381     3.8e-02
iter:  40  17:27:58  -15.785034     7.7e-02
iter:  41  17:28:00  -15.783840     1.5e+00
iter:  42  17:28:02  -15.780885     5.1e+00
iter:  43  17:28:04  -15.783361     7.6e-02
iter:  44  17:28:07  -15.783927     3.5e-01
iter:  45  17:28:09  -15.784137     6.3e-01
iter:  46  17:28:11  -15.780567     1.0e+01
iter:  47  17:28:13  -15.784535     6.4e-01
iter:  48  17:28:16  -15.784976     2.5e-02
iter:  49  17:28:18  -15.785181     4.7e-02
iter:  50  17:28:21  -15.783875     3.0e+00
iter:  51  17:28:23  -15.784579     1.4e-01
iter:  52  17:28:25  -15.785202     2.6e-02
iter:  53  17:28:28  -15.785376     1.6e-01
iter:  54  17:28:30  -15.785063     2.4e-01
iter:  55  17:28:32  -15.784779     8.3e-01
iter:  56  17:28:34  -15.785197     8.0e-02
iter:  57  17:28:37  -15.785393     4.1e-02
iter:  58  17:28:39  -15.785404     4.9e-02
iter:  59  17:28:41  -15.785390     4.9e-02
iter:  60  17:28:43  -15.785404     2.1e-02
iter:  61  17:28:46  -15.785431     8.9e-03
iter:  62  17:28:49  -15.785354     5.5e-02
iter:  63  17:28:51  -15.785173     4.1e-01
iter:  64  17:28:53  -15.785356     2.2e-02
iter:  65  17:28:55  -15.785394     4.5e-03
iter:  66  17:28:58  -15.785414     2.5e-02
iter:  67  17:29:00  -15.785435     1.9e-02
iter:  68  17:29:02  -15.785424     1.9e-01
iter:  69  17:29:04  -15.785500     5.8e-03
iter:  70  17:29:07  -15.785515     2.8e-03
iter:  71  17:29:09  -15.785537     1.6e-03
iter:  72  17:29:11  -15.785530     1.2e-02
iter:  73  17:29:13  -15.785530     1.8e-03
iter:  74  17:29:16  -15.785525     1.5e-03
iter:  75  17:29:18  -15.785518     6.0e-03
iter:  76  17:29:20  -15.785513     3.8e-03
iter:  77  17:29:23  -15.785519     1.2e-03
iter:  78  17:29:25  -15.785522     1.2e-03
iter:  79  17:29:27  -15.785519     1.1e-03
iter:  80  17:29:29  -15.785488     4.1e-02
iter:  81  17:29:32  -15.785503     1.3e-03
iter:  82  17:29:34  -15.785505     4.9e-04

Unoccupied orbitals converged after 82 iterations

Converged after 590 iterations.

Dipole moment: (0.097408, -0.011068, -0.450140) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.686685)
   1 H  ( 0.000000,  0.000000,  0.006535)
   2 H  ( 0.000000,  0.000000,  0.006526)

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

Kinetic:        +11.782395
Potential:      -10.633364
External:        +0.000000
XC:              -6.154438
Entropy (-ST):   +0.000000
Local:           +0.339075
SIC:             +0.000000
--------------------------
Free energy:     -4.666332
Extrapolated:    -4.666332

Spin contamination: 0.022741 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.75512    1.00000    -34.37709    1.00000
    1    -20.42139    1.00000    -20.97799    1.00000
    2    -16.39455    1.00000    -17.38042    1.00000
    3    -13.47483    0.00000    -17.18696    1.00000
    4     -3.83736    0.00000     -3.97873    0.00000
    5     -1.87408    0.00000     -2.33333    0.00000
    6      0.02996    0.00000     -1.56020    0.00000
    7      0.20298    0.00000     -1.55973    1.00000
    8      0.40766    0.00000     -1.10345    0.00000
    9      0.45545    0.00000     -0.63015    0.00000
   10      0.75441    0.00000     -0.23344    0.00000
   11      0.76634    0.00000     -0.17079    0.00000
   12      0.77400    0.00000     -0.17047    0.00000
   13      0.91479    0.00000     -0.06667    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.316     0.316   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.631     0.003   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.147     0.147   0.0% |
 Hartree integrate/restrict:                 0.175     0.175   0.0% |
 Poisson:                                    0.575     0.054   0.0% |
  Communicate from 1D:                       0.081     0.081   0.0% |
  Communicate from 2D:                       0.075     0.075   0.0% |
  Communicate to 1D:                         0.067     0.067   0.0% |
  Communicate to 2D:                         0.091     0.091   0.0% |
  FFT 1D:                                    0.053     0.053   0.0% |
  FFT 2D:                                    0.154     0.154   0.0% |
 XC 3D grid:                                 2.708     2.708   0.0% |
 vbar:                                       0.022     0.022   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               11764.829    19.136   0.2% |
 Apply hamiltonian:                          0.343     0.343   0.0% |
 Direct Minimisation step:               11701.912   436.793   3.7% ||
  Get Search Direction:                   2504.777  2504.777  21.3% |--------|
  Gradient unoccupied orbitals:             46.302    18.058   0.2% |
   Apply hamiltonian:                       18.963    18.963   0.2% |
   Orthonormalize:                           9.281     0.037   0.0% |
    calc_s_matrix:                           2.055     2.055   0.0% |
    inverse-cholesky:                        0.991     0.991   0.0% |
    projections:                             0.018     0.018   0.0% |
    rotate_psi_s:                            6.180     6.180   0.1% |
  Inner loop:                             8635.941   493.061   4.2% |-|
   Energy and gradients:                  1892.624    57.134   0.5% |
    Unitary gradients:                     202.636   202.636   1.7% ||
    e/g grid calculations:                1632.853    69.705   0.6% |
     Apply hamiltonian:                   1563.148  1563.148  13.3% |----|
   Unitary matrix:                           1.380     1.380   0.0% |
   Update Kohn-Sham energy:               6248.877     0.143   0.0% |
    Density:                               449.716     0.104   0.0% |
     Atomic density matrices:               69.984    69.984   0.6% |
     Mix:                                  304.252   304.252   2.6% ||
     Multipole moments:                     10.013    10.013   0.1% |
     Pseudo density:                        65.364    65.260   0.6% |
      Symmetrize density:                    0.104     0.104   0.0% |
    Hamiltonian:                          5799.017     7.231   0.1% |
     Atomic:                                 0.851     0.839   0.0% |
      XC Correction:                         0.012     0.012   0.0% |
     Calculate atomic Hamiltonians:          0.989     0.989   0.0% |
     Communicate:                          203.209   203.209   1.7% ||
     Hartree integrate/restrict:           201.385   201.385   1.7% ||
     New Kinetic Energy:                   459.011   459.011   3.9% |-|
     Poisson:                              902.915    46.940   0.4% |
      Communicate from 1D:                 134.243   134.243   1.1% |
      Communicate from 2D:                 131.342   131.342   1.1% |
      Communicate to 1D:                   149.196   149.196   1.3% ||
      Communicate to 2D:                   148.953   148.953   1.3% ||
      FFT 1D:                               88.728    88.728   0.8% |
      FFT 2D:                              203.514   203.514   1.7% ||
     XC 3D grid:                          4003.321  4003.321  34.0% |-------------|
     vbar:                                  20.105    20.105   0.2% |
  Orthonormalize:                           78.098     0.294   0.0% |
   calc_s_matrix:                           16.486    16.486   0.1% |
   inverse-cholesky:                        14.606    14.606   0.1% |
   projections:                              0.140     0.140   0.0% |
   rotate_psi_s:                            46.573    46.573   0.4% |
 Inner loop:                                24.492     1.334   0.0% |
  Energy and gradients:                      4.315     0.221   0.0% |
   Unitary gradients:                        0.557     0.557   0.0% |
   e/g grid calculations:                    3.537     0.292   0.0% |
    Apply hamiltonian:                       3.245     3.245   0.0% |
  Unitary matrix:                            0.005     0.005   0.0% |
  Update Kohn-Sham energy:                  18.837     0.001   0.0% |
   Density:                                  1.011     0.000   0.0% |
    Atomic density matrices:                 0.103     0.103   0.0% |
    Mix:                                     0.658     0.658   0.0% |
    Multipole moments:                       0.002     0.002   0.0% |
    Pseudo density:                          0.248     0.248   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             17.826     0.030   0.0% |
    Atomic:                                  0.003     0.003   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.003     0.003   0.0% |
    Communicate:                             0.643     0.643   0.0% |
    Hartree integrate/restrict:              0.680     0.680   0.0% |
    New Kinetic Energy:                      0.923     0.923   0.0% |
    Poisson:                                 2.827     0.137   0.0% |
     Communicate from 1D:                    0.430     0.430   0.0% |
     Communicate from 2D:                    0.418     0.418   0.0% |
     Communicate to 1D:                      0.376     0.376   0.0% |
     Communicate to 2D:                      0.410     0.410   0.0% |
     FFT 1D:                                 0.326     0.326   0.0% |
     FFT 2D:                                 0.730     0.730   0.0% |
    XC 3D grid:                             12.633    12.633   0.1% |
    vbar:                                    0.085     0.085   0.0% |
 Orthonormalize:                             0.315     0.000   0.0% |
  Orthonormalize:                            0.315     0.001   0.0% |
   calc_s_matrix:                            0.074     0.074   0.0% |
   inverse-cholesky:                         0.081     0.081   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.160     0.160   0.0% |
 Subspace diag:                             18.632     0.011   0.0% |
  calc_h_matrix:                            15.709     1.524   0.0% |
   Apply hamiltonian:                       14.184    14.184   0.1% |
  diagonalize:                               0.642     0.642   0.0% |
  rotate_psi:                                2.270     2.270   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      14.648    14.648   0.1% |
-------------------------------------------------------------------
Total:                                             11783.425 100.0%

Memory usage: 2.89 GiB
Date: Thu Aug 17 17:30:02 2023
