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

User:   aes38@compute-62
Date:   Thu Aug 17 12:17:51 2023
Arch:   x86_64
Pid:    444053
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/fd/thirdext
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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 144*144*136 grid
  Fine grid: 288*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 288*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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 335.49 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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: 4
Number of atomic orbitals: 49
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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: 921.83 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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: 4
Number of atomic orbitals: 49
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
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
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    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 12:23:27   -10.625942  +0.66  -4.48c   -0.0000
iter:   2 12:25:37   -11.260804  -0.14  -4.70c   -0.0000
iter:   3 12:27:40   -11.361374  -0.57  -5.20c   +0.0000
iter:   4 12:29:44   -11.504259  +0.01  -4.08c   -0.0000
iter:   5 12:32:08   -11.569892  +0.81  -3.77    +0.0000
iter:   6 12:34:41   -11.677322  +1.40  -4.48c   +0.0000
iter:   7 12:36:54   -11.435378  +2.21  -5.17c   +0.0000
iter:   8 12:39:05   -11.845365  +1.33  -4.73c   -0.0000
iter:   9 12:40:56   -11.909771  -0.17  -4.84c   -0.0000
iter:  10 12:42:47   -11.916606  -0.21  -4.56c   -0.0000
iter:  11 12:44:49   -11.914445  +0.52  -4.74c   -0.0000
iter:  12 12:46:51   -11.799108  +1.66  -4.58c   -0.0000
iter:  13 12:48:33   -11.927759  -0.18  -4.70c   -0.0000
iter:  14 12:50:23   -11.930214  -0.21  -4.76c   -0.0000
iter:  15 12:52:25   -11.928071c +0.35  -4.52c   -0.0000
iter:  16 12:54:18   -11.910309  +0.97  -4.49c   -0.0000
iter:  17 12:56:09   -11.936028  -1.01  -4.63c   -0.0000
iter:  18 12:57:40   -11.936470  -1.22  -4.59c   -0.0000
iter:  19 12:59:31   -11.935464c -0.26  -4.44c   -0.0000
iter:  20 13:01:12   -11.934702c -0.07  -4.73c   -0.0000
iter:  21 13:02:44   -11.936891c -0.88  -4.41c   -0.0000
iter:  22 13:04:26   -11.937371c -1.35  -4.41c   -0.0000
iter:  23 13:06:07   -11.937398c -1.08  -3.92    -0.0000
iter:  24 13:07:57   -11.933189  +0.21  -4.84c   -0.0000
iter:  25 13:09:19   -11.937729  -2.02  -4.34c   -0.0000
iter:  26 13:10:31   -11.937777  -2.56  -4.19c   -0.0000
iter:  27 13:12:12   -11.937738c -1.49  -4.20c   -0.0000
iter:  28 13:13:54   -11.937143c -0.60  -4.49c   -0.0000
iter:  29 13:14:28   -11.937816c -1.96  -4.08c   -0.0000
iter:  30 13:15:51   -11.937854c -3.36  -4.79c   -0.0000
iter:  31 13:17:31   -11.937854c -2.65  -4.51c   -0.0000
iter:  32 13:18:44   -11.937847c -2.21  -5.58c   -0.0000
iter:  33 13:20:25   -11.937863c -3.37  -4.42c   -0.0000
iter:  34 13:20:59   -11.937865c -3.90  -4.55c   -0.0000
iter:  35 13:21:32   -11.937857c -2.50  -4.06c   -0.0000
iter:  36 13:22:05   -11.937861c -2.73  -4.40c   -0.0000
iter:  37 13:22:39   -11.937866c -3.88  -4.75c   -0.0000
iter:  38 13:23:13   -11.937867c -4.61  -4.97c   -0.0000
iter:  39 13:24:53   -11.937867c -3.62  -4.36c   -0.0000
iter:  40 13:26:35   -11.937864c -2.87  -4.63c   -0.0000
iter:  41 13:27:08   -11.937864c -2.88  -4.61c   -0.0000
iter:  42 13:27:42   -11.937867c -3.67  -4.90c   -0.0000
iter:  43 13:28:16   -11.937868c -4.78  -4.61c   -0.0000
iter:  44 13:28:49   -11.937868c -3.99  -4.60c   -0.0000
iter:  45 13:30:50   -11.937863c -2.69  -4.53c   -0.0000
iter:  46 13:31:24   -11.937867c -3.12  -4.25c   -0.0000
iter:  47 13:31:58   -11.937869c -3.88  -4.79c   -0.0000
iter:  48 13:32:32   -11.937869c -3.99  -4.89c   -0.0000
iter:  49 13:34:03   -11.937868c -3.53  -4.76c   -0.0000
iter:  50 13:35:45   -11.937867c -3.32  -4.17c   -0.0000
iter:  51 13:36:19   -11.937869c -4.24  -4.42c   -0.0000
iter:  52 13:36:53   -11.937870c -4.13  -4.44c   -0.0000
iter:  53 13:38:34   -11.937867c -2.95  -4.61c   -0.0000
iter:  54 13:39:07   -11.937870c -4.14  -4.99c   -0.0000
iter:  55 13:39:41   -11.937870c -4.67  -4.73c   -0.0000
iter:  56 13:40:15   -11.937870c -4.69  -5.09c   -0.0000
iter:  57 13:40:48   -11.937868c -3.16  -4.74c   -0.0000
iter:  58 13:41:23   -11.937870c -4.82  -5.31c   -0.0000
iter:  59 13:41:56   -11.937870c -5.46  -5.29c   -0.0000
iter:  60 13:42:29   -11.937870c -4.97  -5.10c   -0.0000
iter:  61 13:43:03   -11.937870c -3.97  -5.16c   -0.0000
iter:  62 13:43:37   -11.937870c -4.63  -5.50c   -0.0000
iter:  63 13:44:40   -11.937870c -5.23  -4.18c   -0.0000
iter:  64 13:45:14   -11.937870c -4.66  -5.53c   -0.0000
iter:  65 13:45:48   -11.937870c -4.74  -4.92c   -0.0000
iter:  66 13:46:22   -11.937869c -3.28  -4.86c   -0.0000
iter:  67 13:46:56   -11.937870c -4.78  -5.57c   -0.0000
iter:  68 13:47:30   -11.937870c -6.28  -5.66c   -0.0000
iter:  69 13:48:03   -11.937870c -5.02  -5.19c   -0.0000
iter:  70 13:48:37   -11.937870c -4.76  -5.27c   -0.0000
iter:  71 13:49:11   -11.937869c -3.36  -4.81c   -0.0000
iter:  72 13:49:45   -11.937870c -5.76  -5.43c   -0.0000
iter:  73 13:50:19   -11.937870c -6.46  -5.97c   -0.0000
iter:  74 13:50:53   -11.937870c -5.34  -5.25c   -0.0000
iter:  75 13:51:27   -11.937870c -4.68  -5.24c   -0.0000
iter:  76 13:52:57   -11.937870c -4.67  -4.47c   -0.0000
iter:  77 13:53:32   -11.937870c -4.56  -5.11c   -0.0000
iter:  78 13:54:05   -11.937870c -5.13  -4.83c   -0.0000
iter:  79 13:55:37   -11.937870c -4.64  -4.43c   -0.0000
iter:  80 13:56:11   -11.937870c -4.86  -5.11c   -0.0000
iter:  81 13:56:44   -11.937870c -4.28  -4.72c   -0.0000
iter:  82 13:58:26   -11.937870c -4.20  -4.54c   -0.0000
iter:  83 13:58:59   -11.937870c -4.24  -4.95c   -0.0000
iter:  84 14:00:30   -11.937868c -3.21  -4.15c   -0.0000
iter:  85 14:01:04   -11.937870c -4.84  -4.86c   -0.0000
iter:  86 14:02:17   -11.937870c -5.32  -3.45    -0.0000
iter:  87 14:02:50   -11.937870c -5.49  -5.40c   -0.0000
iter:  88 14:03:24   -11.937870c -4.26  -4.98c   -0.0000
iter:  89 14:05:05   -11.937870c -4.38  -4.40c   -0.0000
iter:  90 14:05:39   -11.937870c -5.31  -5.56c   -0.0000
iter:  91 14:06:12   -11.937870c -5.72  -5.38c   -0.0000
iter:  92 14:06:45   -11.937870c -5.45  -5.53c   -0.0000
iter:  93 14:07:20   -11.937870c -4.13  -5.36c   -0.0000
iter:  94 14:07:53   -11.937870c -5.56  -5.88c   -0.0000
iter:  95 14:08:28   -11.937870c -6.48  -5.91c   -0.0000
iter:  96 14:09:01   -11.937870c -5.11  -5.47c   -0.0000
iter:  97 14:10:33   -11.937870c -4.79  -4.61c   -0.0000
iter:  98 14:11:07   -11.937870c -5.33  -5.57c   -0.0000
iter:  99 14:11:41   -11.937870c -5.57  -5.45c   -0.0000
iter: 100 14:12:53   -11.937870c -5.45  -4.68c   -0.0000
iter: 101 14:13:28   -11.937870c -5.40  -5.60c   -0.0000
iter: 102 14:14:01   -11.937870c -6.17  -5.42c   -0.0000
iter: 103 14:15:14   -11.937870c -5.08  -3.99    -0.0000
iter: 104 14:15:48   -11.937870c -5.02  -5.56c   -0.0000
iter: 105 14:16:21   -11.937870c -5.66  -5.42c   -0.0000
iter: 106 14:16:56   -11.937870c -5.53  -5.59c   -0.0000
iter: 107 14:17:30   -11.937870c -5.89  -5.45c   -0.0000
iter: 108 14:18:34   -11.937870c -5.44  -4.31c   -0.0000
iter: 109 14:19:46   -11.937870c -4.12  -3.40    -0.0000
iter: 110 14:20:20   -11.937870c -4.03  -5.41c   -0.0000
iter: 111 14:20:53   -11.937870c -5.73  -5.72c   -0.0000
iter: 112 14:21:27   -11.937870c -6.43  -5.92c   -0.0000
iter: 113 14:22:01   -11.937870c -5.03  -5.49c   -0.0000
iter: 114 14:22:34   -11.937870c -4.70  -5.57c   -0.0000
iter: 115 14:23:47   -11.937870c -5.44  -4.79c   -0.0000
iter: 116 14:24:20   -11.937870c -4.76  -5.17c   -0.0000
iter: 117 14:25:33   -11.937870c -5.02  -4.77c   -0.0000
iter: 118 14:26:07   -11.937870c -7.11  -5.63c   -0.0000
iter: 119 14:26:40   -11.937870c -6.87  -5.78c   -0.0000
iter: 120 14:27:52   -11.937870c -5.58  -4.70c   -0.0000
iter: 121 14:28:25   -11.937870c -5.58  -5.66c   -0.0000
iter: 122 14:29:19   -11.937870c -6.35  -3.62    -0.0000
iter: 123 14:29:52   -11.937870c -5.61  -5.52c   -0.0000
iter: 124 14:31:15   -11.937870c -4.22  -4.65c   -0.0000
iter: 125 14:32:27   -11.937870c -3.95  -5.00c   -0.0000
iter: 126 14:33:01   -11.937870c -4.73  -5.45c   -0.0000
iter: 127 14:33:35   -11.937870c -6.60  -6.07c   -0.0000
iter: 128 14:34:47   -11.937870c -4.18  -4.12c   -0.0000
iter: 129 14:35:20   -11.937870c -4.82  -5.94c   -0.0000
iter: 130 14:36:42   -11.937870c -4.36  -4.59c   -0.0000
iter: 131 14:37:16   -11.937870c -5.93  -5.74c   -0.0000
iter: 132 14:38:29   -11.937870c -4.20  -5.00c   -0.0000
iter: 133 14:39:51   -11.937870c -6.33  -4.61c   -0.0000
iter: 134 14:40:25   -11.937870c -6.97  -6.33c   -0.0000
iter: 135 14:42:07   -11.937870c -3.57  -4.19c   -0.0000
iter: 136 14:43:29   -11.937870c -5.04  -4.85c   -0.0000
iter: 137 14:44:42   -11.937870c -4.86  -5.36c   -0.0000
iter: 138 14:45:17   -11.937870c -5.91  -5.93c   -0.0000
iter: 139 14:45:51   -11.937870c -5.85  -5.67c   -0.0000
iter: 140 14:46:25   -11.937870c -5.42  -5.70c   -0.0000
iter: 141 14:47:38   -11.937870c -4.58  -4.01c   -0.0000
iter: 142 14:49:00   -11.937870c -4.66  -4.55c   -0.0000
iter: 143 14:49:33   -11.937870c -4.82  -5.33c   -0.0000
iter: 144 14:50:08   -11.937870c -6.07  -5.96c   -0.0000
iter: 145 14:50:41   -11.937870c -6.40  -5.85c   -0.0000
iter: 146 14:51:15   -11.937870c -5.17  -5.51c   -0.0000
iter: 147 14:53:06   -11.937868c -3.28  -4.13c   -0.0000
iter: 148 14:55:17   -11.937870c -4.58  -4.72c   -0.0000
iter: 149 14:56:29   -11.937870c -4.64  -4.80c   -0.0000
iter: 150 14:57:03   -11.937870c -4.94  -5.75c   -0.0000
iter: 151 14:57:36   -11.937870c -6.28  -6.10c   -0.0000
iter: 152 14:58:10   -11.937870c -5.17  -5.70c   -0.0000
iter: 153 15:00:30   -11.936441c -0.28  -4.69c   -0.0000
iter: 154 15:02:50   -11.937870c -4.45  -4.55c   -0.0000
iter: 155 15:04:03   -11.937870c -4.23  -4.50c   -0.0000
iter: 156 15:05:16   -11.937870c -5.70  -3.74    -0.0000
iter: 157 15:05:50   -11.937870c -5.53  -5.65c   -0.0000
iter: 158 15:08:01   -11.937869c -4.20  -4.89c   -0.0000
iter: 159 15:10:12   -11.937870c -5.05  -4.45c   -0.0000
iter: 160 15:10:45   -11.937870c -4.14  -5.49c   -0.0000
iter: 161 15:11:19   -11.937870c -4.78  -5.50c   -0.0000
iter: 162 15:13:30   -11.937868c -3.24  -4.48c   -0.0000
iter: 163 15:15:12   -11.937870c -5.01  -4.70c   -0.0000
iter: 164 15:15:46   -11.937870c -4.81  -5.06c   -0.0000
iter: 165 15:17:56   -11.937870c -4.22  -4.86c   -0.0000
iter: 166 15:19:29   -11.937870c -4.44  -4.69c   -0.0000
iter: 167 15:20:42   -11.937869c -3.27  -4.10c   -0.0000
iter: 168 15:21:16   -11.937870c -5.78  -5.47c   -0.0000
iter: 169 15:21:50   -11.937870c -6.37  -5.84c   -0.0000
iter: 170 15:23:03   -11.937870c -4.25  -3.58    -0.0000
iter: 171 15:24:16   -11.937870c -5.48  -3.89    -0.0000
iter: 172 15:24:49   -11.937870c -5.43  -4.84c   -0.0000
iter: 173 15:26:11   -11.937870c -5.58  -4.78c   -0.0000
iter: 174 15:26:45   -11.937870c -4.42  -5.07c   -0.0000
iter: 175 15:27:57   -11.937870c -4.89  -3.55    -0.0000
iter: 176 15:29:10   -11.937870c -6.97  -3.87    -0.0000
iter: 177 15:30:23   -11.937870c -4.59  -3.60    -0.0000
iter: 178 15:31:46   -11.937870c -6.66  -5.31c   -0.0000
iter: 179 15:32:19   -11.937870c -5.05  -5.16c   -0.0000
iter: 180 15:32:53   -11.937870c -4.49  -5.25c   -0.0000
iter: 181 15:33:27   -11.937870c -5.50  -6.09c   -0.0000
iter: 182 15:34:01   -11.937870c -5.16  -5.57c   -0.0000
iter: 183 15:35:15   -11.937870c -4.58  -5.78c   -0.0000
iter: 184 15:35:49   -11.937870c -5.08  -5.17c   -0.0000
iter: 185 15:36:23   -11.937870c -6.66  -5.44c   -0.0000
iter: 186 15:36:57   -11.937870c -5.56  -5.08c   -0.0000
iter: 187 15:37:31   -11.937870c -3.65  -5.12c   -0.0000
iter: 188 15:38:05   -11.937870c -4.98  -5.53c   -0.0000
iter: 189 15:38:39   -11.937870c -6.16  -5.80c   -0.0000
iter: 190 15:39:52   -11.937870c -5.03  -4.26c   -0.0000
iter: 191 15:40:25   -11.937870c -5.52  -5.64c   -0.0000
iter: 192 15:40:59   -11.937870c -6.19  -5.29c   -0.0000
iter: 193 15:41:32   -11.937870c -5.76  -5.60c   -0.0000
iter: 194 15:42:45   -11.937870c -4.33  -4.20c   -0.0000
iter: 195 15:43:19   -11.937870c -5.83  -5.56c   -0.0000
iter: 196 15:43:53   -11.937870c -6.29  -5.69c   -0.0000
iter: 197 15:44:26   -11.937870c -5.55  -5.53c   -0.0000
iter: 198 15:45:38   -11.937870c -5.21  -4.51c   -0.0000
iter: 199 15:46:12   -11.937870c -5.23  -5.43c   -0.0000
iter: 200 15:47:24   -11.937870c -5.63  -3.96    -0.0000
iter: 201 15:48:37   -11.937870c -5.59  -3.82    -0.0000
iter: 202 15:49:59   -11.937870c -5.62  -4.45c   -0.0000
iter: 203 15:51:11   -11.937870c -4.84  -4.12c   -0.0000
iter: 204 15:51:45   -11.937870c -4.21  -5.61c   -0.0000
iter: 205 15:52:19   -11.937870c -5.72  -5.72c   -0.0000
iter: 206 15:52:54   -11.937870c -7.30  -6.01c   -0.0000
iter: 207 15:54:06   -11.937870c -4.30  -3.77    -0.0000
iter: 208 15:54:59   -11.937870c -5.08  -3.94    -0.0000
iter: 209 15:55:32   -11.937870c -4.95  -5.64c   -0.0000
iter: 210 15:56:06   -11.937870c -4.59  -5.46c   -0.0000
iter: 211 15:56:40   -11.937870c -4.76  -5.19c   -0.0000
iter: 212 15:58:11   -11.937870c -3.96  -4.83c   -0.0000
iter: 213 15:58:45   -11.937870c -5.85  -5.51c   -0.0000
iter: 214 15:59:19   -11.937870c -5.86  -5.84c   -0.0000
iter: 215 15:59:52   -11.937870c -4.66  -5.33c   -0.0000
iter: 216 16:00:26   -11.937870c -4.17  -5.42c   -0.0000
iter: 217 16:01:00   -11.937870c -5.28  -5.59c   -0.0000
iter: 218 16:01:34   -11.937870c -5.75  -5.60c   -0.0000
iter: 219 16:02:45   -11.937870c -4.79  -4.06c   -0.0000
iter: 220 16:03:19   -11.937870c -5.10  -5.53c   -0.0000
iter: 221 16:03:53   -11.937870c -4.52  -5.37c   -0.0000
iter: 222 16:05:06   -11.937870c -6.10  -4.29c   -0.0000
iter: 223 16:05:39   -11.937870c -5.36  -5.76c   -0.0000
iter: 224 16:06:13   -11.937870c -5.76  -6.15c   -0.0000
iter: 225 16:06:47   -11.937870c -5.98  -5.45c   -0.0000
iter: 226 16:07:50   -11.937870c -4.59  -4.30c   -0.0000
iter: 227 16:08:24   -11.937870c -5.54  -5.52c   -0.0000
iter: 228 16:10:07   -11.937870c -5.41  -4.54c   -0.0000
iter: 229 16:10:41   -11.937870c -4.11  -5.07c   -0.0000
iter: 230 16:11:15   -11.937870c -5.46  -5.35c   -0.0000
iter: 231 16:11:49   -11.937870c -5.67  -5.98c   -0.0000
iter: 232 16:13:31   -11.937870c -3.92  -4.94c   -0.0000
iter: 233 16:14:54   -11.937870c -5.10  -4.86c   -0.0000
iter: 234 16:15:28   -11.937870c -3.82  -5.51c   -0.0000
iter: 235 16:16:02   -11.937870c -5.35  -5.77c   -0.0000
iter: 236 16:17:15   -11.937870c -6.34  -4.22c   -0.0000
iter: 237 16:17:49   -11.937870c -7.85c -6.24c   -0.0000

Occupied states converged after 891 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:18:02  -12.210520     3.3e+00
iter:   2  16:18:17  -12.419927     1.1e+01
iter:   3  16:18:34  -12.531562     6.2e+01
iter:   4  16:18:51  -12.608126     3.1e+01
iter:   5  16:19:08  -12.627806     3.9e+01
iter:   6  16:19:25  -12.613485     2.8e+01
iter:   7  16:19:42  -12.453206     4.0e+02
iter:   8  16:19:59  -12.562239     3.0e+01
iter:   9  16:20:16  -12.455353     3.0e+02
iter:  10  16:20:33  -12.476466     2.1e+02
iter:  11  16:20:50  -12.542146     7.2e+01
iter:  12  16:21:06  -12.569986     3.7e+01
iter:  13  16:21:23  -11.822497     2.3e+03
iter:  14  16:21:40  -12.013578     1.8e+03
iter:  15  16:21:57  -12.334746     9.9e+02
iter:  16  16:22:14  -12.596314     2.3e+02
iter:  17  16:22:30  -12.658485     4.5e+01
iter:  18  16:22:47  -12.668880     8.7e+00
iter:  19  16:23:04  -12.582701     2.5e+02
iter:  20  16:23:21  -12.608387     1.7e+02
iter:  21  16:23:37  -12.662880     4.5e+00
iter:  22  16:23:54  -12.662434     2.4e+01
iter:  23  16:24:11  -12.650918     7.7e+01
iter:  24  16:24:28  -12.623290     1.3e+02
iter:  25  16:24:45  -12.429188     6.6e+02
iter:  26  16:25:02  -12.653349     5.4e+01
iter:  27  16:25:19  -12.673077     6.1e+00
iter:  28  16:25:35  -12.648054     7.6e+01
iter:  29  16:25:52  -12.644181     8.2e+01
iter:  30  16:26:08  -11.483888     3.1e+03
iter:  31  16:26:25  -12.621376     1.3e+02
iter:  32  16:26:42  -12.675821     8.1e-01
iter:  33  16:26:59  -12.672802     9.7e+00
iter:  34  16:27:16  -12.664970     3.1e+01
iter:  35  16:27:33  -12.612837     1.6e+02
iter:  36  16:27:49  -12.669605     1.1e+01
iter:  37  16:28:06  -12.672867     7.9e+00
iter:  38  16:28:23  -12.666345     2.6e+01
iter:  39  16:28:40  -12.654062     5.5e+01
iter:  40  16:28:57  -12.672774     9.4e-01
iter:  41  16:29:13  -12.672230     3.4e+00
iter:  42  16:29:30  -12.671026     5.6e+00
iter:  43  16:29:47  -12.640834     8.3e+01
iter:  44  16:30:04  -12.669179     7.3e+00
iter:  45  16:30:20  -12.671450     1.6e+00
iter:  46  16:30:37  -12.668492     8.2e+00
iter:  47  16:30:54  -12.661682     2.5e+01
iter:  48  16:31:11  -12.666602     8.6e+00
iter:  49  16:31:28  -12.670076     7.8e-01
iter:  50  16:31:44  -12.669850     2.1e+00
iter:  51  16:32:01  -12.670003     5.0e-01
iter:  52  16:32:18  -12.649071     5.2e+01
iter:  53  16:32:35  -12.668263     1.6e+00
iter:  54  16:32:52  -12.668636     1.3e+00
iter:  55  16:33:09  -12.667744     2.8e+00
iter:  56  16:33:26  -12.662096     1.7e+01
iter:  57  16:33:42  -12.667428     1.6e+00
iter:  58  16:33:59  -12.667930     3.9e-01
iter:  59  16:34:16  -12.667420     1.3e+00
iter:  60  16:34:32  -12.664561     8.5e+00
iter:  61  16:34:49  -12.666222     1.5e+00
iter:  62  16:35:06  -12.666782     3.9e-01
iter:  63  16:35:23  -12.666698     7.9e-01
iter:  64  16:35:40  -12.666773     3.1e-01
iter:  65  16:35:57  -12.654621     3.1e+01
iter:  66  16:36:14  -12.666120     9.5e-01
iter:  67  16:36:31  -12.666455     2.4e-01
iter:  68  16:36:48  -12.665860     1.5e+00
iter:  69  16:37:05  -12.664552     4.7e+00
iter:  70  16:37:21  -12.665746     9.8e-01
iter:  71  16:37:38  -12.665992     1.2e-01
iter:  72  16:37:55  -12.665722     3.9e-01
iter:  73  16:38:11  -12.661992     9.6e+00
iter:  74  16:38:28  -12.664583     1.2e+00
iter:  75  16:38:45  -12.664911     3.2e-01
iter:  76  16:39:02  -12.664543     1.0e+00
iter:  77  16:39:18  -12.662899     5.0e+00
iter:  78  16:39:35  -12.663086     3.6e+00
iter:  79  16:39:52  -12.664529     1.5e-01
iter:  80  16:40:08  -12.664533     3.6e-01
iter:  81  16:40:25  -12.664326     7.9e-01
iter:  82  16:40:42  -12.664211     3.9e-01
iter:  83  16:40:59  -12.663726     9.0e-01
iter:  84  16:41:15  -12.659808     9.1e+00
iter:  85  16:41:32  -12.663388     2.9e-01
iter:  86  16:41:49  -12.663350     3.6e-01
iter:  87  16:42:05  -12.663195     3.6e-01
iter:  88  16:42:22  -12.662665     1.6e+00
iter:  89  16:42:39  -12.663013     4.2e-01
iter:  90  16:42:56  -12.663098     1.3e-01
iter:  91  16:43:13  -12.663018     2.1e-01
iter:  92  16:43:29  -12.662267     2.0e+00
iter:  93  16:43:46  -12.662530     5.8e-01
iter:  94  16:44:03  -12.662600     1.5e-01
iter:  95  16:44:20  -12.662397     4.1e-01
iter:  96  16:44:36  -12.661444     2.0e+00
iter:  97  16:44:53  -12.653594     2.0e+01
iter:  98  16:45:10  -12.661581     3.1e-01
iter:  99  16:45:27  -12.661682     2.2e-01
iter: 100  16:45:43  -12.661020     1.6e+00
iter: 101  16:46:00  -12.659155     5.9e+00
iter: 102  16:46:17  -12.660708     1.1e+00
iter: 103  16:46:33  -12.660759     3.4e-01
iter: 104  16:46:50  -12.660280     8.4e-01
iter: 105  16:47:07  -12.656044     1.0e+01
iter: 106  16:47:23  -12.659253     8.6e-01
iter: 107  16:47:40  -12.659401     3.0e-01
iter: 108  16:47:57  -12.659008     8.0e-01
iter: 109  16:48:14  -12.655669     9.5e+00
iter: 110  16:48:31  -12.658151     1.5e+00
iter: 111  16:48:48  -12.658302     3.6e-01
iter: 112  16:49:05  -12.657388     2.0e+00
iter: 113  16:49:22  -12.656465     3.5e+00
iter: 114  16:49:38  -12.654961     5.3e+00
iter: 115  16:49:55  -12.656759     4.8e-01
iter: 116  16:50:12  -12.656401     1.1e+00
iter: 117  16:50:28  -12.654504     5.7e+00
iter: 118  16:50:45  -12.656336     8.2e-01
iter: 119  16:51:02  -12.656605     4.0e-01
iter: 120  16:51:18  -12.656623     5.7e-01
iter: 121  16:51:35  -12.656547     8.8e-01
iter: 122  16:51:51  -12.656588     5.5e-01
iter: 123  16:52:07  -12.656333     1.0e+00
iter: 124  16:52:25  -12.656577     7.1e-02
iter: 125  16:52:42  -12.656084     1.4e+00
iter: 126  16:52:58  -12.652377     1.2e+01
iter: 127  16:53:15  -12.656142     7.4e-01
iter: 128  16:53:32  -12.656354     2.0e-01
iter: 129  16:53:49  -12.655778     1.2e+00
iter: 130  16:54:05  -12.650010     1.7e+01
iter: 131  16:54:22  -12.649924     1.3e+01
iter: 132  16:54:39  -12.647393     4.8e+00
iter: 133  16:54:56  -12.641993     2.5e+00
iter: 134  16:55:13  -12.631253     2.0e+01
iter: 135  16:55:30  -12.630511     9.6e+00
iter: 136  16:55:47  -12.540397     2.8e+02
iter: 137  16:56:04  -12.620578     2.1e+01
iter: 138  16:56:19  -12.629209     2.2e+01
iter: 139  16:56:36  -12.635676     9.6e-01
iter: 140  16:56:53  -12.632558     2.7e+00
iter: 141  16:57:10  -12.597587     9.8e+01
iter: 142  16:57:27  -12.622370     5.2e+00
iter: 143  16:57:44  -12.623405     1.8e+00
iter: 144  16:58:00  -12.619382     6.8e+00
iter: 145  16:58:16  -12.601150     5.7e+01
iter: 146  16:58:31  -12.619321     5.0e+00
iter: 147  16:58:46  -12.620778     9.8e-01
iter: 148  16:59:00  -12.619087     2.3e+00
iter: 149  16:59:15  -12.615975     6.7e+00
iter: 150  16:59:29  -12.540313     2.1e+02
iter: 151  16:59:43  -12.614238     4.1e+00
iter: 152  16:59:59  -12.616037     2.5e-01
iter: 153  17:00:14  -12.615176     1.6e+00
iter: 154  17:00:29  -12.606560     2.3e+01
iter: 155  17:00:44  -12.613412     2.9e+00
iter: 156  17:00:58  -12.614133     9.0e-02
iter: 157  17:01:14  -12.612615     2.0e+00
iter: 158  17:01:29  -12.611694     2.1e+00
iter: 159  17:01:43  -12.553733     1.6e+02
iter: 160  17:01:59  -12.609330     3.1e+00
iter: 161  17:02:14  -12.610527     2.8e-01
iter: 162  17:02:29  -12.609954     1.4e+00
iter: 163  17:02:43  -12.608105     5.4e+00
iter: 164  17:02:58  -12.608540     2.6e+00
iter: 165  17:03:13  -12.608133     2.9e+00
iter: 166  17:03:27  -12.608613     8.9e-01
iter: 167  17:03:42  -12.608156     1.5e+00
iter: 168  17:03:56  -12.608070     1.2e+00
iter: 169  17:04:11  -12.608589     2.1e-01
iter: 170  17:04:27  -12.608749     7.6e-02
iter: 171  17:04:41  -12.608723     3.3e-01
iter: 172  17:04:56  -12.606929     5.7e+00
iter: 173  17:05:11  -12.608526     6.0e-01
iter: 174  17:05:26  -12.608169     1.0e+00
iter: 175  17:05:41  -12.607761     1.6e+00
iter: 176  17:05:56  -12.603979     1.1e+01
iter: 177  17:06:10  -12.607845     1.7e-01
iter: 178  17:06:25  -12.607880     5.3e-02
iter: 179  17:06:40  -12.607735     1.3e-01
iter: 180  17:06:55  -12.607575     4.1e-01
iter: 181  17:07:11  -12.606654     2.5e+00
iter: 182  17:07:26  -12.607289     5.4e-01
iter: 183  17:07:41  -12.607246     7.7e-01
iter: 184  17:07:56  -12.606984     1.4e+00
iter: 185  17:08:10  -12.607107     8.5e-01
iter: 186  17:08:25  -12.607332     2.6e-01
iter: 187  17:08:40  -12.607366     1.2e-01
iter: 188  17:08:56  -12.607351     4.5e-02
iter: 189  17:09:10  -12.606889     9.3e-01
iter: 190  17:09:25  -12.607120     2.5e-01
iter: 191  17:09:39  -12.607067     5.1e-01
iter: 192  17:09:54  -12.607120     3.1e-01
iter: 193  17:10:09  -12.607214     8.2e-02
iter: 194  17:10:23  -12.607225     8.9e-02
iter: 195  17:10:37  -12.606620     1.5e+00
iter: 196  17:10:52  -12.606794     9.9e-01
iter: 197  17:11:06  -12.607112     1.2e-01
iter: 198  17:11:21  -12.606959     3.2e-01
iter: 199  17:11:35  -12.606617     1.1e+00
iter: 200  17:11:51  -12.606690     4.5e-01
iter: 201  17:12:05  -12.604946     5.0e+00
iter: 202  17:12:20  -12.606120     1.8e+00
iter: 203  17:12:34  -12.606806     2.3e-01
iter: 204  17:12:48  -12.606869     1.1e-01
iter: 205  17:13:01  -12.606601     8.6e-01
iter: 206  17:13:14  -12.603912     8.3e+00
iter: 207  17:13:26  -12.606649     2.6e-01
iter: 208  17:13:38  -12.606632     2.7e-01
iter: 209  17:13:51  -12.606375     6.9e-01
iter: 210  17:14:03  -12.605865     1.7e+00
iter: 211  17:14:16  -12.606222     4.8e-01
iter: 212  17:14:29  -12.606393     1.9e-02
iter: 213  17:14:42  -12.606319     1.6e-01
iter: 214  17:14:54  -12.605783     1.7e+00
iter: 215  17:15:07  -12.605630     1.6e+00
iter: 216  17:15:20  -12.606212     4.3e-02
iter: 217  17:15:33  -12.606154     2.7e-01
iter: 218  17:15:46  -12.606103     3.7e-01
iter: 219  17:15:58  -12.602548     9.3e+00
iter: 220  17:16:11  -12.605998     3.3e-01
iter: 221  17:16:24  -12.606130     1.6e-02
iter: 222  17:16:37  -12.605933     4.7e-01
iter: 223  17:16:50  -12.605766     8.1e-01
iter: 224  17:17:02  -12.604855     3.2e+00
iter: 225  17:17:15  -12.605924     2.3e-02
iter: 226  17:17:29  -12.605897     1.7e-01
iter: 227  17:17:41  -12.605763     5.8e-01
iter: 228  17:17:54  -12.605569     9.4e-01
iter: 229  17:18:07  -12.605179     1.9e+00
iter: 230  17:18:20  -12.605808     9.8e-02
iter: 231  17:18:32  -12.605813     1.2e-01
iter: 232  17:18:45  -12.605717     3.2e-01
iter: 233  17:18:57  -12.605045     2.0e+00
iter: 234  17:19:10  -12.605604     2.2e-01
iter: 235  17:19:23  -12.605632     4.6e-02
iter: 236  17:19:36  -12.605501     2.7e-01
iter: 237  17:19:49  -12.604919     1.9e+00
iter: 238  17:20:01  -12.605462     2.3e-01
iter: 239  17:20:14  -12.605540     3.3e-02
iter: 240  17:20:27  -12.605516     9.0e-02
iter: 241  17:20:40  -12.604193     3.6e+00
iter: 242  17:20:52  -12.605448     2.1e-01
iter: 243  17:21:05  -12.605522     4.9e-03
iter: 244  17:21:18  -12.605466     1.3e-01
iter: 245  17:21:30  -12.605409     2.0e-01
iter: 246  17:21:43  -12.605021     1.1e+00
iter: 247  17:21:56  -12.605376     1.9e-02
iter: 248  17:22:08  -12.605392     1.5e-02
iter: 249  17:22:21  -12.605207     5.0e-01
iter: 250  17:22:33  -12.605389     3.1e-02
iter: 251  17:22:46  -12.605395     2.3e-02
iter: 252  17:22:59  -12.605373     8.0e-02
iter: 253  17:23:11  -12.605303     2.6e-01
iter: 254  17:23:24  -12.605392     1.9e-02
iter: 255  17:23:37  -12.605397     6.1e-04
iter: 256  17:23:49  -12.605376     3.1e-02
iter: 257  17:24:01  -12.605356     4.4e-02
iter: 258  17:24:14  -12.605061     7.7e-01
iter: 259  17:24:27  -12.605320     3.7e-03
iter: 260  17:24:40  -12.605317     2.1e-02
iter: 261  17:24:52  -12.605288     8.3e-02
iter: 262  17:25:05  -12.605198     3.0e-01
iter: 263  17:25:18  -12.605291     2.3e-02
iter: 264  17:25:31  -12.605297     5.9e-03
iter: 265  17:25:44  -12.605292     1.7e-02
iter: 266  17:25:56  -12.605218     2.3e-01
iter: 267  17:26:09  -12.605289     1.1e-02
iter: 268  17:26:22  -12.605291     1.7e-03
iter: 269  17:26:35  -12.605287     1.0e-02
iter: 270  17:26:48  -12.605279     2.9e-02
iter: 271  17:27:01  -12.605279     2.9e-02
iter: 272  17:27:14  -12.605289     3.0e-03
iter: 273  17:27:26  -12.605290     7.3e-03
iter: 274  17:27:39  -12.605296     2.9e-03
iter: 275  17:27:52  -12.605266     9.9e-02
iter: 276  17:28:04  -12.605302     4.3e-03
iter: 277  17:28:17  -12.605305     5.1e-04
iter: 278  17:28:30  -12.605306     2.2e-03
iter: 279  17:28:43  -12.605304     1.1e-02
iter: 280  17:28:55  -12.605309     2.0e-03
iter: 281  17:29:08  -12.605309     2.2e-04

Unoccupied orbitals converged after 281 iterations

Converged after 237 iterations.

Dipole moment: (-0.000261, 0.424611, 0.301491) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.391428)
   1 H  ( 0.000000,  0.000000, -0.002848)
   2 H  ( 0.000000,  0.000000,  0.002235)
   3 H  ( 0.000000,  0.000000,  0.002233)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +17.446789
Potential:      -17.065378
External:        +0.000000
XC:             -12.569230
Entropy (-ST):   +0.000000
Local:           +0.249949
SIC:             +0.000000
--------------------------
Free energy:    -11.937870
Extrapolated:   -11.937870

Spin contamination: 0.954260 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.18379    1.00000    -27.20501    1.00000
    1    -16.32822    1.00000    -16.73936    1.00000
    2    -16.19898    1.00000    -16.42007    1.00000
    3    -10.41610    0.00000    -13.82017    1.00000
    4     -2.90497    0.00000     -2.45421    0.00000
    5     -1.61141    1.00000     -0.66311    0.00000
    6     -1.18760    0.00000     -0.26016    0.00000
    7     -0.67287    0.00000     -0.09661    0.00000
    8     -0.41696    0.00000      0.34738    0.00000
    9     -0.39889    0.00000      0.43091    0.00000
   10     -0.19444    0.00000      0.46357    0.00000
   11     -0.12216    0.00000      0.67682    0.00000
   12      0.08976    0.00000      0.73062    0.00000
   13      0.11351    0.00000      0.74512    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.548     0.548   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 5.431     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:                                0.076     0.076   0.0% |
 Hartree integrate/restrict:                 0.225     0.225   0.0% |
 Poisson:                                    0.985     0.054   0.0% |
  Communicate from 1D:                       0.150     0.150   0.0% |
  Communicate from 2D:                       0.167     0.167   0.0% |
  Communicate to 1D:                         0.151     0.151   0.0% |
  Communicate to 2D:                         0.145     0.145   0.0% |
  FFT 1D:                                    0.086     0.086   0.0% |
  FFT 2D:                                    0.232     0.232   0.0% |
 XC 3D grid:                                 4.113     4.113   0.0% |
 vbar:                                       0.027     0.027   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               18647.873    28.639   0.2% |
 Apply hamiltonian:                          1.377     1.377   0.0% |
 Direct Minimisation step:               18610.062   943.140   5.0% |-|
  Get Search Direction:                   8148.172  8148.172  43.6% |----------------|
  Gradient unoccupied orbitals:            601.591   153.217   0.8% |
   Apply hamiltonian:                      355.952   355.952   1.9% ||
   Orthonormalize:                          92.422     0.288   0.0% |
    calc_s_matrix:                          19.875    19.875   0.1% |
    inverse-cholesky:                       26.418    26.418   0.1% |
    projections:                             0.200     0.200   0.0% |
    rotate_psi_s:                           45.641    45.641   0.2% |
  Inner loop:                             8826.278   409.547   2.2% ||
   Energy and gradients:                  2108.296    30.514   0.2% |
    Unitary gradients:                     209.370   209.370   1.1% |
    e/g grid calculations:                1868.412    51.891   0.3% |
     Apply hamiltonian:                   1816.521  1816.521   9.7% |---|
   Unitary matrix:                           1.119     1.119   0.0% |
   Update Kohn-Sham energy:               6307.316     0.119   0.0% |
    Density:                               476.639     0.069   0.0% |
     Atomic density matrices:               76.265    76.265   0.4% |
     Mix:                                  332.419   332.419   1.8% ||
     Multipole moments:                     18.035    18.035   0.1% |
     Pseudo density:                        49.852    49.736   0.3% |
      Symmetrize density:                    0.116     0.116   0.0% |
    Hamiltonian:                          5830.558     7.821   0.0% |
     Atomic:                                 0.711     0.707   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.824     0.824   0.0% |
     Communicate:                           63.945    63.945   0.3% |
     Hartree integrate/restrict:           181.229   181.229   1.0% |
     New Kinetic Energy:                   572.963   572.963   3.1% ||
     Poisson:                              899.256    46.953   0.3% |
      Communicate from 1D:                 142.229   142.229   0.8% |
      Communicate from 2D:                 146.306   146.306   0.8% |
      Communicate to 1D:                   145.584   145.584   0.8% |
      Communicate to 2D:                   150.497   150.497   0.8% |
      FFT 1D:                               82.275    82.275   0.4% |
      FFT 2D:                              185.412   185.412   1.0% |
     XC 3D grid:                          4092.855  4092.855  21.9% |--------|
     vbar:                                  10.956    10.956   0.1% |
  Orthonormalize:                           90.881     0.131   0.0% |
   calc_s_matrix:                           18.806    18.806   0.1% |
   inverse-cholesky:                        27.955    27.955   0.1% |
   projections:                              0.126     0.126   0.0% |
   rotate_psi_s:                            43.863    43.863   0.2% |
 Inner loop:                                 7.394     0.643   0.0% |
  Energy and gradients:                      1.743     0.039   0.0% |
   Unitary gradients:                        0.216     0.216   0.0% |
   e/g grid calculations:                    1.488     0.026   0.0% |
    Apply hamiltonian:                       1.462     1.462   0.0% |
  Unitary matrix:                            0.013     0.013   0.0% |
  Update Kohn-Sham energy:                   4.994     0.000   0.0% |
   Density:                                  0.372     0.000   0.0% |
    Atomic density matrices:                 0.010     0.010   0.0% |
    Mix:                                     0.320     0.320   0.0% |
    Multipole moments:                       0.001     0.001   0.0% |
    Pseudo density:                          0.042     0.042   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              4.622     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:                             0.111     0.111   0.0% |
    Hartree integrate/restrict:              0.098     0.098   0.0% |
    New Kinetic Energy:                      0.477     0.477   0.0% |
    Poisson:                                 0.726     0.033   0.0% |
     Communicate from 1D:                    0.114     0.114   0.0% |
     Communicate from 2D:                    0.112     0.112   0.0% |
     Communicate to 1D:                      0.119     0.119   0.0% |
     Communicate to 2D:                      0.139     0.139   0.0% |
     FFT 1D:                                 0.075     0.075   0.0% |
     FFT 2D:                                 0.133     0.133   0.0% |
    XC 3D grid:                              3.202     3.202   0.0% |
    vbar:                                    0.006     0.006   0.0% |
 Orthonormalize:                             0.402     0.000   0.0% |
  Orthonormalize:                            0.402     0.000   0.0% |
   calc_s_matrix:                            0.061     0.061   0.0% |
   inverse-cholesky:                         0.131     0.131   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.209     0.209   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      39.092    39.092   0.2% |
-------------------------------------------------------------------
Total:                                             18692.947 100.0%

Memory usage: 2.40 GiB
Date: Thu Aug 17 17:29:24 2023
