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

User:   aes38@compute-52
Date:   Wed Aug 16 15:50:39 2023
Arch:   x86_64
Pid:    1080768
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: 8
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: 463.78 MiB
  Calculator: 330.83 MiB
    Density: 92.35 MiB
      Arrays: 91.98 MiB
      Localized functions: 0.38 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.37 MiB
      Arrays: 68.34 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 170.10 MiB
      Arrays psit_nG: 144.30 MiB
      Eigensolver: 25.77 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 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: 1652.99 MiB
  Calculator: 330.83 MiB
    Density: 92.35 MiB
      Arrays: 91.98 MiB
      Localized functions: 0.38 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.37 MiB
      Arrays: 68.34 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 170.10 MiB
      Arrays psit_nG: 144.30 MiB
      Eigensolver: 25.77 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 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
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   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 16:00:23   -10.639361  +0.66  -4.09c   -2.0000
iter:   2 16:02:40   -11.277902  -0.13  -4.48c   -2.0000
iter:   3 16:04:45   -11.382830  -0.54  -5.10c   -2.0000
iter:   4 16:07:06   -11.538804  +0.04  -4.31c   -2.0000
iter:   5 16:09:34   -11.622582  +0.77  -4.84c   -2.0000
iter:   6 16:11:54   -11.746482  +1.33  -4.44c   -2.0000
iter:   7 16:14:11   -11.412675  +2.30  -5.54c   -2.0000
iter:   8 16:16:26   -11.872761  +1.57  -4.80c   -2.0000
iter:   9 16:18:18   -11.979902  +0.03  -4.81c   -2.0000
iter:  10 16:20:21   -11.989270  -0.22  -4.79c   -2.0000
iter:  11 16:22:25   -11.984834  +0.65  -4.63c   -2.0000
iter:  12 16:24:29   -11.869472  +1.67  -4.27c   -2.0000
iter:  13 16:26:21   -12.003303  -0.23  -4.56c   -2.0000
iter:  14 16:28:05   -12.005166  +0.03  -4.36c   -2.0000
iter:  15 16:30:00   -12.004953c +0.34  -4.63c   -2.0000
iter:  16 16:32:04   -11.960359  +1.28  -4.54c   -2.0000
iter:  17 16:33:59   -12.012240  -0.48  -4.40c   -2.0000
iter:  18 16:35:22   -12.013425  -1.33  -4.22c   -2.0000
iter:  19 16:37:06   -12.013128c -0.47  -4.34c   -2.0000
iter:  20 16:38:52   -12.009707c +0.21  -4.07c   -2.0000
iter:  21 16:40:47   -12.014046  -0.70  -4.39c   -2.0000
iter:  22 16:42:42   -12.014636  -1.44  -4.89c   -2.0000
iter:  23 16:44:29   -12.014874c -1.71  -4.74c   -2.0000
iter:  24 16:46:12   -12.014506c -0.72  -4.35c   -2.0000
iter:  25 16:47:55   -12.014465c -0.67  -4.55c   -2.0000
iter:  26 16:49:17   -12.015069c -1.94  -5.11c   -2.0000
iter:  27 16:50:39   -12.015104c -2.31  -4.50c   -2.0000
iter:  28 16:52:25   -12.015111c -2.02  -4.44c   -2.0000
iter:  29 16:53:55   -12.014993c -1.25  -4.16c   -2.0000
iter:  30 16:54:26   -12.015142c -2.58  -4.22c   -2.0000
iter:  31 16:55:49   -12.015150c -3.56  -4.44c   -2.0000
iter:  32 16:56:21   -12.015150c -3.09  -4.39c   -2.0000
iter:  33 16:56:52   -12.015145c -2.52  -4.17c   -2.0000
iter:  34 16:57:25   -12.015148c -2.71  -4.21c   -2.0000
iter:  35 16:57:57   -12.015154c -3.91  -4.86c   -2.0000
iter:  36 16:59:42   -12.015154c -3.81  -4.34c   -2.0000
iter:  37 17:00:11   -12.015153c -3.23  -4.36c   -2.0000
iter:  38 17:00:41   -12.015155c -3.88  -4.61c   -2.0000
iter:  39 17:01:14   -12.015155c -3.89  -4.58c   -2.0000
iter:  40 17:03:17   -12.015155c -4.09  -4.07c   -2.0000
iter:  41 17:03:49   -12.015153c -3.13  -4.12c   -2.0000
iter:  42 17:04:20   -12.015156c -4.71  -4.59c   -2.0000
iter:  43 17:04:51   -12.015156c -4.66  -4.87c   -2.0000
iter:  44 17:06:23   -12.015155c -3.50  -4.43c   -2.0000
iter:  45 17:08:09   -12.015154c -3.17  -4.24c   -2.0000
iter:  46 17:08:42   -12.015151c -2.67  -4.39c   -2.0000
iter:  47 17:09:13   -12.015156c -3.83  -4.65c   -2.0000
iter:  48 17:09:46   -12.015157c -4.77  -4.87c   -2.0000
iter:  49 17:10:16   -12.015157c -4.18  -4.63c   -2.0000
iter:  50 17:10:47   -12.015156c -3.43  -4.60c   -2.0000
iter:  51 17:12:32   -12.015157c -4.39  -4.49c   -2.0000
iter:  52 17:13:05   -12.015156c -3.64  -4.50c   -2.0000
iter:  53 17:13:37   -12.015156c -3.73  -4.98c   -2.0000
iter:  54 17:14:08   -12.015157c -3.79  -4.81c   -2.0000
iter:  55 17:14:39   -12.015157c -4.66  -4.95c   -2.0000
iter:  56 17:15:10   -12.015157c -4.82  -4.96c   -2.0000
iter:  57 17:15:40   -12.015157c -4.75  -4.77c   -2.0000
iter:  58 17:16:13   -12.015154c -2.89  -4.76c   -2.0000
iter:  59 17:16:46   -12.015157c -4.48  -5.23c   -2.0000
iter:  60 17:17:13   -12.015157c -5.48  -5.70c   -2.0000
iter:  61 17:17:37   -12.015157c -5.02  -5.23c   -2.0000
iter:  62 17:18:00   -12.015157c -4.71  -5.35c   -2.0000
iter:  63 17:18:24   -12.015157c -4.51  -5.09c   -2.0000
iter:  64 17:18:48   -12.015157c -6.14  -5.70c   -2.0000
iter:  65 17:19:11   -12.015157c -5.15  -5.57c   -2.0000
iter:  66 17:19:34   -12.015157c -5.06  -5.41c   -2.0000
iter:  67 17:19:58   -12.015157c -3.87  -5.02c   -2.0000
iter:  68 17:20:21   -12.015157c -5.56  -5.65c   -2.0000
iter:  69 17:20:44   -12.015157c -5.13  -5.59c   -2.0000
iter:  70 17:21:08   -12.015157c -4.35  -5.11c   -2.0000
iter:  71 17:22:20   -12.015157c -4.06  -4.72c   -2.0000
iter:  72 17:22:44   -12.015157c -5.19  -5.13c   -2.0000
iter:  73 17:23:07   -12.015157c -4.91  -4.84c   -2.0000
iter:  74 17:23:30   -12.015157c -3.91  -4.85c   -2.0000
iter:  75 17:23:53   -12.015157c -4.97  -5.26c   -2.0000
iter:  76 17:25:40   -12.015157c -4.83  -4.15c   -2.0000
iter:  77 17:26:03   -12.015157c -3.94  -4.96c   -2.0000
iter:  78 17:26:25   -12.015157c -4.67  -5.08c   -2.0000
iter:  79 17:26:48   -12.015157c -5.15  -5.02c   -2.0000
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iter: 333 19:18:02   -12.015157c -4.27  -4.88c   -2.0000
iter: 334 19:18:41   -12.015157c -3.69  -4.61c   -2.0000
iter: 335 19:19:12   -12.015157c -5.08  -4.43c   -2.0000
iter: 336 19:20:01   -12.015147c -2.48  -4.92c   -2.0000
iter: 337 19:20:50   -12.015157c -6.15  -5.04c   -2.0000
iter: 338 19:20:59   -12.015157c -4.66  -5.40c   -2.0000
iter: 339 19:21:09   -12.015157c -5.22  -5.52c   -2.0000
iter: 340 19:21:19   -12.015157c -5.88  -5.54c   -2.0000
iter: 341 19:21:29   -12.015157c -5.53  -5.74c   -2.0000
iter: 342 19:21:39   -12.015157c -6.02  -5.79c   -2.0000
iter: 343 19:21:49   -12.015157c -5.23  -5.52c   -2.0000
iter: 344 19:21:59   -12.015157c -4.70  -5.54c   -2.0000
iter: 345 19:22:09   -12.015157c -6.18  -5.89c   -2.0000
iter: 346 19:22:19   -12.015157c -7.03  -6.35c   -2.0000
iter: 347 19:22:29   -12.015157c -5.34  -5.68c   -2.0000
iter: 348 19:22:39   -12.015157c -5.34  -5.63c   -2.0000
iter: 349 19:22:48   -12.015157c -4.50  -5.26c   -2.0000
iter: 350 19:22:59   -12.015157c -5.73  -5.57c   -2.0000
iter: 351 19:23:09   -12.015157c -5.35  -5.35c   -2.0000
iter: 352 19:23:43   -12.015157c -4.32  -5.21c   -2.0000
iter: 353 19:23:53   -12.015157c -4.83  -5.22c   -2.0000
iter: 354 19:24:28   -12.015157c -4.47  -4.80c   -2.0000
iter: 355 19:24:38   -12.015157c -4.98  -4.85c   -2.0000
iter: 356 19:24:47   -12.015157c -4.55  -4.62c   -2.0000
iter: 357 19:25:23   -12.015157c -5.04  -4.55c   -2.0000
iter: 358 19:25:33   -12.015157c -3.63  -4.86c   -2.0000
iter: 359 19:26:13   -12.015157c -5.02  -4.69c   -2.0000
iter: 360 19:26:22   -12.015157c -5.36  -4.75c   -2.0000
iter: 361 19:27:02   -12.015157c -3.67  -4.50c   -2.0000
iter: 362 19:27:11   -12.015157c -4.80  -4.64c   -2.0000
iter: 363 19:27:55   -12.015157c -4.67  -4.96c   -2.0000
iter: 364 19:28:39   -12.015157c -5.69  -4.49c   -2.0000
iter: 365 19:28:49   -12.015157c -4.82  -5.02c   -2.0000
iter: 366 19:28:59   -12.015157c -4.26  -4.67c   -2.0000
iter: 367 19:29:09   -12.015157c -5.66  -5.74c   -2.0000
iter: 368 19:29:44   -12.015157c -4.78  -4.84c   -2.0000
iter: 369 19:30:14   -12.015154c -2.92  -5.26c   -2.0000
iter: 370 19:30:24   -12.015157c -4.42  -4.70c   -2.0000
iter: 371 19:30:34   -12.015157c -5.45  -5.45c   -2.0000
iter: 372 19:30:44   -12.015157c -5.30  -5.57c   -2.0000
iter: 373 19:30:54   -12.015157c -5.04  -5.43c   -2.0000
iter: 374 19:31:04   -12.015157c -4.62  -5.24c   -2.0000
iter: 375 19:31:14   -12.015157c -5.36  -5.26c   -2.0000
iter: 376 19:31:24   -12.015157c -5.83  -5.60c   -2.0000
iter: 377 19:31:34   -12.015157c -6.30  -5.42c   -2.0000
iter: 378 19:31:44   -12.015157c -5.11  -5.53c   -2.0000
iter: 379 19:31:54   -12.015157c -5.50  -5.57c   -2.0000
iter: 380 19:32:04   -12.015157c -5.18  -5.46c   -2.0000
iter: 381 19:32:14   -12.015157c -6.15  -5.89c   -2.0000
iter: 382 19:32:24   -12.015157c -5.48  -5.58c   -2.0000
iter: 383 19:32:34   -12.015157c -5.12  -5.37c   -2.0000
iter: 384 19:33:11   -12.015157c -4.98  -4.60c   -2.0000
iter: 385 19:33:22   -12.015157c -5.77  -5.19c   -2.0000
iter: 386 19:33:58   -12.015157c -3.79  -4.53c   -2.0000
iter: 387 19:34:08   -12.015157c -4.15  -4.81c   -2.0000
iter: 388 19:34:40   -12.015157c -5.17  -4.66c   -2.0000
iter: 389 19:34:50   -12.015157c -5.73  -5.56c   -2.0000
iter: 390 19:35:00   -12.015157c -4.91  -5.21c   -2.0000
iter: 391 19:35:09   -12.015157c -4.11  -5.31c   -2.0000
iter: 392 19:35:19   -12.015157c -5.32  -5.89c   -2.0000
iter: 393 19:35:29   -12.015157c -5.57  -5.56c   -2.0000
iter: 394 19:35:39   -12.015157c -5.12  -5.52c   -2.0000
iter: 395 19:35:49   -12.015157c -4.65  -5.28c   -2.0000
iter: 396 19:35:59   -12.015157c -4.19  -4.98c   -2.0000
iter: 397 19:36:09   -12.015157c -5.60  -5.76c   -2.0000
iter: 398 19:36:18   -12.015157c -5.11  -5.65c   -2.0000
iter: 399 19:36:28   -12.015157c -4.96  -5.19c   -2.0000
iter: 400 19:37:03   -12.015157c -4.40  -4.67c   -2.0000
iter: 401 19:37:13   -12.015157c -5.00  -5.32c   -2.0000
iter: 402 19:37:23   -12.015157c -4.87  -5.40c   -2.0000
iter: 403 19:37:33   -12.015157c -4.23  -4.86c   -2.0000
iter: 404 19:38:10   -12.015157c -3.88  -4.57c   -2.0000
iter: 405 19:38:21   -12.015157c -4.63  -4.95c   -2.0000
iter: 406 19:39:01   -12.015157c -4.90  -4.53c   -2.0000
iter: 407 19:39:11   -12.015157c -5.24  -4.79c   -2.0000
iter: 408 19:39:55   -12.015156c -3.48  -4.56c   -2.0000
iter: 409 19:40:31   -12.015157c -4.90  -4.67c   -2.0000
iter: 410 19:40:40   -12.015157c -4.21  -4.82c   -2.0000
iter: 411 19:41:23   -12.015157c -4.93  -4.44c   -2.0000
iter: 412 19:41:33   -12.015157c -5.95  -4.73c   -2.0000
iter: 413 19:42:21   -12.015155c -3.55  -4.70c   -2.0000
iter: 414 19:43:04   -12.015157c -3.91  -4.24c   -2.0000
iter: 415 19:43:14   -12.015154c -2.90  -4.77c   -2.0000
iter: 416 19:43:24   -12.015157c -4.49  -5.58c   -2.0000
iter: 417 19:44:00   -12.015157c -6.15  -4.59c   -2.0000
iter: 418 19:44:10   -12.015157c -6.18  -5.21c   -2.0000
iter: 419 19:44:48   -12.015157c -3.93  -4.40c   -2.0000
iter: 420 19:44:59   -12.015157c -4.40  -4.55c   -2.0000
iter: 421 19:45:46   -12.015155c -4.24  -4.56c   -2.0000
iter: 422 19:46:41   -12.015157c -5.40  -4.72c   -2.0000
iter: 423 19:46:51   -12.015157c -4.13  -4.73c   -2.0000
iter: 424 19:47:35   -12.015156c -4.38  -4.42c   -2.0000
iter: 425 19:48:18   -12.015157c -5.22  -4.34c   -2.0000
iter: 426 19:48:28   -12.015157c -4.26  -4.92c   -2.0000
iter: 427 19:49:07   -12.015157c -5.02  -4.33c   -2.0000
iter: 428 19:49:46   -12.015157c -5.26  -4.48c   -2.0000
iter: 429 19:49:56   -12.015157c -4.29  -4.99c   -2.0000
iter: 430 19:50:31   -12.015157c -5.46  -4.76c   -2.0000
iter: 431 19:50:41   -12.015157c -5.84  -4.94c   -2.0000
iter: 432 19:51:21   -12.015157c -3.69  -4.34c   -2.0000
iter: 433 19:51:56   -12.015157c -4.50  -4.83c   -2.0000
iter: 434 19:52:06   -12.015157c -4.15  -4.79c   -2.0000
iter: 435 19:52:44   -12.015157c -4.96  -4.40c   -2.0000
iter: 436 19:52:54   -12.015157c -4.92  -4.98c   -2.0000
iter: 437 19:53:39   -12.015157c -4.42  -4.68c   -2.0000
iter: 438 19:54:19   -12.015157c -5.24  -4.41c   -2.0000
iter: 439 19:54:29   -12.015157c -4.59  -5.35c   -2.0000
iter: 440 19:54:38   -12.015157c -5.29  -5.23c   -2.0000
iter: 441 19:54:48   -12.015157c -4.98  -5.33c   -2.0000
iter: 442 19:54:58   -12.015157c -5.21  -5.20c   -2.0000
iter: 443 19:55:08   -12.015157c -5.09  -5.12c   -2.0000
iter: 444 19:55:49   -12.015157c -3.95  -4.39c   -2.0000
iter: 445 19:56:19   -12.015157c -4.65  -5.07c   -2.0000
iter: 446 19:57:02   -12.015157c -4.09  -4.54c   -2.0000
iter: 447 19:57:42   -12.015157c -4.52  -4.46c   -2.0000
iter: 448 19:57:52   -12.015157c -4.00  -5.23c   -2.0000
iter: 449 19:58:02   -12.015157c -5.05  -5.68c   -2.0000
iter: 450 19:58:12   -12.015157c -5.92  -5.45c   -2.0000
iter: 451 19:58:22   -12.015157c -5.14  -5.27c   -2.0000
iter: 452 19:58:31   -12.015157c -4.63  -5.08c   -2.0000
iter: 453 19:59:11   -12.015157c -4.03  -4.41c   -2.0000
iter: 454 19:59:37   -12.015157c -4.86  -4.08c   -2.0000
iter: 455 20:00:20   -12.015156c -4.35  -4.25c   -2.0000
iter: 456 20:01:03   -12.015157c -3.74  -4.34c   -2.0000
iter: 457 20:01:13   -12.015155c -3.16  -4.90c   -2.0000
iter: 458 20:01:23   -12.015157c -5.36  -5.53c   -2.0000
iter: 459 20:01:33   -12.015157c -6.89  -5.44c   -2.0000
iter: 460 20:01:43   -12.015157c -5.41  -4.94c   -2.0000
iter: 461 20:02:26   -12.015157c -4.49  -4.49c   -2.0000
iter: 462 20:02:36   -12.015157c -4.65  -4.93c   -2.0000
iter: 463 20:03:28   -12.015150c -2.78  -4.59c   -2.0000
iter: 464 20:04:16   -12.015156c -3.21  -4.57c   -2.0000
iter: 465 20:04:56   -12.015147c -2.41  -4.34c   -2.0000
iter: 466 20:05:27   -12.015157c -6.62  -4.71c   -2.0000
iter: 467 20:05:37   -12.015157c -4.94  -4.79c   -2.0000
iter: 468 20:06:21   -12.015156c -4.33  -4.44c   -2.0000
iter: 469 20:07:01   -12.015157c -5.24  -4.23c   -2.0000
iter: 470 20:07:45   -12.015157c -4.11  -4.39c   -2.0000
iter: 471 20:07:55   -12.015157c -3.59  -4.71c   -2.0000
iter: 472 20:08:35   -12.015156c -3.60  -4.69c   -2.0000
iter: 473 20:09:07   -12.015157c -5.00  -4.74c   -2.0000
iter: 474 20:09:47   -12.015156c -3.75  -4.69c   -2.0000
iter: 475 20:10:26   -12.015157c -4.64  -4.45c   -2.0000
iter: 476 20:10:36   -12.015157c -3.61  -4.75c   -2.0000
iter: 477 20:10:46   -12.015157c -4.75  -5.02c   -2.0000
iter: 478 20:11:27   -12.015157c -5.95  -4.62c   -2.0000
iter: 479 20:11:37   -12.015157c -4.97  -5.11c   -2.0000
iter: 480 20:12:21   -12.015152c -2.82  -4.36c   -2.0000
iter: 481 20:13:05   -12.015157c -3.80  -4.58c   -2.0000
iter: 482 20:13:15   -12.015157c -3.66  -4.78c   -2.0000
iter: 483 20:13:25   -12.015157c -5.20  -5.87c   -2.0000
iter: 484 20:13:35   -12.015157c -6.53  -5.45c   -2.0000
iter: 485 20:13:45   -12.015157c -5.81  -5.44c   -2.0000
iter: 486 20:14:24   -12.015157c -4.96  -4.65c   -2.0000
iter: 487 20:14:33   -12.015157c -5.10  -5.15c   -2.0000
iter: 488 20:15:13   -12.015154c -3.02  -4.17c   -2.0000
iter: 489 20:15:54   -12.015157c -3.63  -4.33c   -2.0000
iter: 490 20:16:33   -12.015157c -4.05  -4.51c   -2.0000
iter: 491 20:17:04   -12.015157c -5.39  -4.53c   -2.0000
iter: 492 20:17:53   -12.015147c -2.58  -4.49c   -2.0000
iter: 493 20:18:37   -12.015157c -4.67  -4.22c   -2.0000
iter: 494 20:18:47   -12.015157c -3.93  -4.97c   -2.0000
iter: 495 20:18:57   -12.015157c -5.17  -5.08c   -2.0000
iter: 496 20:19:07   -12.015157c -6.03  -5.41c   -2.0000
iter: 497 20:19:17   -12.015157c -5.09  -5.39c   -2.0000
iter: 498 20:19:56   -12.015157c -4.27  -4.49c   -2.0000
iter: 499 20:20:27   -12.015157c -3.60  -5.24c   -2.0000
iter: 500 20:20:37   -12.015157c -3.93  -4.77c   -2.0000
iter: 501 20:20:47   -12.015157c -5.14  -5.12c   -2.0000
iter: 502 20:21:24   -12.015157c -4.91  -4.55c   -2.0000
iter: 503 20:21:34   -12.015157c -5.75  -5.20c   -2.0000
iter: 504 20:21:44   -12.015157c -4.97  -5.31c   -2.0000
iter: 505 20:21:53   -12.015157c -4.58  -5.10c   -2.0000
iter: 506 20:22:03   -12.015157c -5.51  -5.88c   -2.0000
iter: 507 20:22:13   -12.015157c -5.21  -5.73c   -2.0000
iter: 508 20:22:24   -12.015157c -4.86  -5.33c   -2.0000
iter: 509 20:22:34   -12.015157c -4.57  -5.39c   -2.0000
iter: 510 20:22:43   -12.015157c -5.33  -5.39c   -2.0000
iter: 511 20:22:53   -12.015157c -6.04  -5.59c   -2.0000
iter: 512 20:23:03   -12.015157c -6.11  -5.36c   -2.0000
iter: 513 20:23:13   -12.015157c -4.73  -5.33c   -2.0000
iter: 514 20:23:23   -12.015157c -5.44  -5.70c   -2.0000
iter: 515 20:23:33   -12.015157c -6.02  -5.66c   -2.0000
iter: 516 20:23:43   -12.015157c -6.20  -5.92c   -2.0000
iter: 517 20:23:53   -12.015157c -5.75  -5.67c   -2.0000
iter: 518 20:24:02   -12.015157c -5.34  -5.66c   -2.0000
iter: 519 20:24:13   -12.015157c -5.70  -5.77c   -2.0000
iter: 520 20:24:23   -12.015157c -5.93  -5.18c   -2.0000
iter: 521 20:24:33   -12.015157c -4.64  -5.03c   -2.0000
iter: 522 20:25:09   -12.015157c -4.52  -4.70c   -2.0000
iter: 523 20:25:19   -12.015157c -4.63  -5.07c   -2.0000
iter: 524 20:25:59   -12.015155c -3.25  -4.36c   -2.0000
iter: 525 20:26:09   -12.015157c -3.83  -4.54c   -2.0000
iter: 526 20:26:52   -12.015157c -4.27  -4.63c   -2.0000
iter: 527 20:27:02   -12.015157c -5.44  -4.54c   -2.0000
iter: 528 20:27:46   -12.015155c -3.37  -4.21c   -2.0000
iter: 529 20:28:29   -12.015157c -3.87  -4.42c   -2.0000
iter: 530 20:28:38   -12.015155c -3.10  -4.68c   -2.0000
iter: 531 20:28:48   -12.015157c -4.42  -5.38c   -2.0000
iter: 532 20:29:28   -12.015157c -5.52  -4.48c   -2.0000
iter: 533 20:29:38   -12.015157c -5.56  -5.05c   -2.0000
iter: 534 20:30:21   -12.015156c -3.45  -4.28c   -2.0000
iter: 535 20:31:05   -12.015157c -4.05  -4.51c   -2.0000
iter: 536 20:31:15   -12.015157c -3.64  -4.98c   -2.0000
iter: 537 20:31:24   -12.015157c -5.34  -6.23c   -2.0000
iter: 538 20:31:34   -12.015157c -7.78c -5.43c   -2.0000

Occupied states converged after 2170 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  20:31:38  -12.796298     2.0e+00
iter:   2  20:31:42  -12.875181     1.4e+01
iter:   3  20:31:47  -12.892518     1.1e+02
iter:   4  20:31:51  -12.941258     1.0e+01
iter:   5  20:31:55  -12.946587     2.7e+01
iter:   6  20:31:59  -12.925593     5.1e+01
iter:   7  20:32:03  -12.807794     3.6e+02
iter:   8  20:32:07  -12.918321     4.6e+01
iter:   9  20:32:12  -12.926272     2.6e+01
iter:  10  20:32:16  -12.903809     1.0e+02
iter:  11  20:32:20  -12.948258     2.0e+01
iter:  12  20:32:24  -12.735522     6.8e+02
iter:  13  20:32:28  -12.979628     4.6e+01
iter:  14  20:32:33  -12.932206     2.2e+02
iter:  15  20:32:37  -12.978827     5.1e+01
iter:  16  20:32:42  -12.981258     5.0e+01
iter:  17  20:32:46  -12.833717     4.9e+02
iter:  18  20:32:50  -13.001876     1.1e+01
iter:  19  20:32:55  -13.002123     1.5e+01
iter:  20  20:32:59  -13.008248     4.8e+00
iter:  21  20:33:03  -12.927180     2.2e+02
iter:  22  20:33:07  -12.867855     3.4e+02
iter:  23  20:33:11  -12.981772     4.1e+01
iter:  24  20:33:15  -12.979856     5.6e+01
iter:  25  20:33:19  -12.988401     3.3e+01
iter:  26  20:33:24  -12.642461     1.0e+03
iter:  27  20:33:28  -12.960647     1.2e+02
iter:  28  20:33:33  -12.943792     1.6e+02
iter:  29  20:33:37  -12.991541     2.6e+01
iter:  30  20:33:41  -12.992470     1.3e+01
iter:  31  20:33:45  -12.952261     1.2e+02
iter:  32  20:33:50  -12.977549     4.8e+01
iter:  33  20:33:54  -12.991650     1.3e+01
iter:  34  20:33:58  -12.995813     2.5e+00
iter:  35  20:34:02  -12.994376     7.7e+00
iter:  36  20:34:06  -12.995428     4.9e+00
iter:  37  20:34:10  -12.990062     2.1e+01
iter:  38  20:34:15  -12.997326     8.2e-01
iter:  39  20:34:19  -12.997702     2.4e-01
iter:  40  20:34:23  -12.997612     5.2e-01
iter:  41  20:34:28  -12.997223     1.5e+00
iter:  42  20:34:32  -12.958303     1.1e+02
iter:  43  20:34:36  -12.995644     2.7e+00
iter:  44  20:34:41  -12.996630     2.8e-01
iter:  45  20:34:45  -12.994202     7.1e+00
iter:  46  20:34:49  -12.992425     1.1e+01
iter:  47  20:34:53  -12.994325     6.8e+00
iter:  48  20:34:57  -12.946840     1.4e+02
iter:  49  20:35:02  -12.996137     2.0e+00
iter:  50  20:35:06  -12.996868     1.9e-01
iter:  51  20:35:10  -12.997030     4.0e-01
iter:  52  20:35:14  -12.996503     1.3e+00
iter:  53  20:35:18  -12.996138     2.3e+00
iter:  54  20:35:23  -12.982188     4.1e+01
iter:  55  20:35:27  -12.996369     4.0e-01
iter:  56  20:35:32  -12.996600     2.9e-01
iter:  57  20:35:36  -12.995699     2.8e+00
iter:  58  20:35:40  -12.995850     1.7e+00
iter:  59  20:35:45  -12.996239     1.1e-01
iter:  60  20:35:49  -12.996298     1.4e-01
iter:  61  20:35:53  -12.996262     1.9e-01
iter:  62  20:35:57  -12.994281     5.8e+00
iter:  63  20:36:01  -12.996101     4.7e-01
iter:  64  20:36:05  -12.996241     8.5e-02
iter:  65  20:36:09  -12.996080     4.3e-01
iter:  66  20:36:13  -12.996051     4.6e-01
iter:  67  20:36:18  -12.995565     1.0e+00
iter:  68  20:36:22  -12.995974     8.5e-02
iter:  69  20:36:27  -12.996058     7.5e-02
iter:  70  20:36:31  -12.996048     1.4e-01
iter:  71  20:36:35  -12.995857     6.7e-01
iter:  72  20:36:39  -12.993504     7.2e+00
iter:  73  20:36:44  -12.996026     8.0e-02
iter:  74  20:36:48  -12.996078     7.7e-03
iter:  75  20:36:52  -12.996041     1.3e-01
iter:  76  20:36:56  -12.995807     7.1e-01
iter:  77  20:37:00  -12.995933     1.3e-01
iter:  78  20:37:05  -12.995914     2.3e-02
iter:  79  20:37:09  -12.995621     5.9e-01
iter:  80  20:37:14  -12.995307     1.2e+00
iter:  81  20:37:18  -12.995730     8.8e-02
iter:  82  20:37:22  -12.995768     7.1e-02
iter:  83  20:37:26  -12.995787     4.9e-02
iter:  84  20:37:31  -12.995152     1.8e+00
iter:  85  20:37:35  -12.995762     1.1e-01
iter:  86  20:37:39  -12.995800     2.7e-02
iter:  87  20:37:43  -12.995747     1.3e-01
iter:  88  20:37:47  -12.995480     7.5e-01
iter:  89  20:37:51  -12.995632     1.2e-01
iter:  90  20:37:56  -12.995656     2.9e-02
iter:  91  20:38:00  -12.995620     2.0e-02
iter:  92  20:38:04  -12.995181     1.3e+00
iter:  93  20:38:08  -12.995567     2.1e-01
iter:  94  20:38:12  -12.995643     1.5e-02
iter:  95  20:38:17  -12.995633     6.3e-02
iter:  96  20:38:21  -12.995636     8.4e-02
iter:  97  20:38:25  -12.995349     8.0e-01
iter:  98  20:38:29  -12.995640     1.8e-02
iter:  99  20:38:34  -12.995633     3.9e-02
iter: 100  20:38:38  -12.995596     1.1e-01
iter: 101  20:38:42  -12.995340     7.7e-01
iter: 102  20:38:47  -12.995596     1.4e-02
iter: 103  20:38:51  -12.995600     3.5e-02
iter: 104  20:38:55  -12.995627     1.3e-02
iter: 105  20:38:59  -12.995397     7.2e-01
iter: 106  20:39:04  -12.995647     3.5e-02
iter: 107  20:39:08  -12.995631     6.2e-02
iter: 108  20:39:12  -12.995614     8.4e-02
iter: 109  20:39:16  -12.995477     3.7e-01
iter: 110  20:39:20  -12.993592     5.4e+00
iter: 111  20:39:25  -12.995544     8.3e-02
iter: 112  20:39:29  -12.995575     2.0e-03
iter: 113  20:39:33  -12.995464     2.7e-01
iter: 114  20:39:37  -12.995436     3.3e-01
iter: 115  20:39:42  -12.995227     8.5e-01
iter: 116  20:39:46  -12.995535     1.5e-02
iter: 117  20:39:51  -12.995547     1.1e-02
iter: 118  20:39:55  -12.995519     7.3e-02
iter: 119  20:39:59  -12.995419     2.6e-01
iter: 120  20:40:03  -12.992797     7.2e+00
iter: 121  20:40:07  -12.995285     3.0e-01
iter: 122  20:40:11  -12.995384     4.2e-02
iter: 123  20:40:15  -12.994757     1.5e+00
iter: 124  20:40:20  -12.994130     2.7e+00
iter: 125  20:40:24  -12.991853     7.6e+00
iter: 126  20:40:28  -12.993145     2.0e+00
iter: 127  20:40:32  -12.993716     7.7e-01
iter: 128  20:40:36  -12.991529     7.0e+00
iter: 129  20:40:41  -12.988639     1.4e+01
iter: 130  20:40:46  -12.990802     4.8e+00
iter: 131  20:40:50  -12.992589     1.6e+00
iter: 132  20:40:54  -12.992326     4.2e+00
iter: 133  20:40:58  -12.988128     1.2e+01
iter: 134  20:41:02  -12.977270     3.8e+01
iter: 135  20:41:07  -12.990007     3.9e+00
iter: 136  20:41:11  -12.990923     1.1e+00
iter: 137  20:41:15  -12.984618     2.1e+01
iter: 138  20:41:19  -12.985716     1.9e+01
iter: 139  20:41:23  -12.992187     6.9e-01
iter: 140  20:41:28  -12.991683     2.3e+00
iter: 141  20:41:32  -12.989134     9.4e+00
iter: 142  20:41:36  -12.990195     5.8e+00
iter: 143  20:41:41  -12.989099     7.8e+00
iter: 144  20:41:45  -12.991592     5.7e-01
iter: 145  20:41:49  -12.991756     2.5e-01
iter: 146  20:41:54  -12.991538     6.0e-01
iter: 147  20:41:58  -12.991319     8.7e-01
iter: 148  20:42:02  -12.958333     9.2e+01
iter: 149  20:42:06  -12.988984     6.5e+00
iter: 150  20:42:10  -12.990789     1.4e+00
iter: 151  20:42:14  -12.984574     1.7e+01
iter: 152  20:42:18  -12.983898     1.7e+01
iter: 153  20:42:23  -12.973832     4.2e+01
iter: 154  20:42:27  -12.988917     5.4e-01
iter: 155  20:42:31  -12.989253     9.7e-02
iter: 156  20:42:36  -12.988753     1.6e+00
iter: 157  20:42:41  -12.988788     3.0e-01
iter: 158  20:42:45  -12.940781     1.3e+02
iter: 159  20:42:49  -12.986795     4.7e+00
iter: 160  20:42:53  -12.988539     3.3e-01
iter: 161  20:42:57  -12.987841     1.8e+00
iter: 162  20:43:01  -12.986878     4.2e+00
iter: 163  20:43:05  -12.988068     3.6e-01
iter: 164  20:43:10  -12.988100     1.4e-01
iter: 165  20:43:14  -12.987866     4.4e-01
iter: 166  20:43:18  -12.986753     3.1e+00
iter: 167  20:43:22  -12.984087     1.0e+01
iter: 168  20:43:26  -12.987676     2.7e-01
iter: 169  20:43:31  -12.987634     6.5e-01
iter: 170  20:43:35  -12.987497     9.8e-01
iter: 171  20:43:40  -12.978471     2.7e+01
iter: 172  20:43:44  -12.987304     9.2e-01
iter: 173  20:43:48  -12.987635     1.9e-02
iter: 174  20:43:52  -12.987005     1.7e+00
iter: 175  20:43:56  -12.986801     1.9e+00
iter: 176  20:44:01  -12.983144     1.2e+01
iter: 177  20:44:05  -12.987052     3.2e-01
iter: 178  20:44:09  -12.987173     6.3e-02
iter: 179  20:44:13  -12.987092     2.1e-01
iter: 180  20:44:17  -12.986873     7.2e-01
iter: 181  20:44:21  -12.984901     5.7e+00
iter: 182  20:44:26  -12.986869     9.9e-02
iter: 183  20:44:30  -12.986924     3.6e-02
iter: 184  20:44:35  -12.986767     4.6e-01
iter: 185  20:44:39  -12.986165     2.0e+00
iter: 186  20:44:43  -12.986596     4.3e-01
iter: 187  20:44:47  -12.986722     7.3e-02
iter: 188  20:44:52  -12.986643     1.9e-01
iter: 189  20:44:56  -12.985916     2.3e+00
iter: 190  20:45:00  -12.986524     6.0e-01
iter: 191  20:45:04  -12.986608     2.1e-01
iter: 192  20:45:08  -12.986573     2.2e-01
iter: 193  20:45:13  -12.986484     3.8e-01
iter: 194  20:45:17  -12.986028     1.4e+00
iter: 195  20:45:21  -12.986449     1.6e-01
iter: 196  20:45:26  -12.986478     7.9e-02
iter: 197  20:45:30  -12.986398     2.3e-01
iter: 198  20:45:34  -12.984958     4.5e+00
iter: 199  20:45:38  -12.986413     1.0e-01
iter: 200  20:45:43  -12.986449     3.6e-03
iter: 201  20:45:47  -12.986408     1.0e-01
iter: 202  20:45:51  -12.986400     8.6e-02
iter: 203  20:45:55  -12.985567     2.5e+00
iter: 204  20:45:59  -12.986395     1.1e-02
iter: 205  20:46:03  -12.986401     3.4e-03
iter: 206  20:46:08  -12.986393     2.9e-02
iter: 207  20:46:12  -12.986361     1.1e-01
iter: 208  20:46:16  -12.986393     6.2e-03
iter: 209  20:46:21  -12.986393     1.8e-03
iter: 210  20:46:25  -12.986388     5.1e-03
iter: 211  20:46:29  -12.986371     5.8e-02
iter: 212  20:46:33  -12.986372     3.8e-02
iter: 213  20:46:37  -12.986386     6.7e-04
iter: 214  20:46:42  -12.986385     7.5e-03
iter: 215  20:46:46  -12.986383     5.4e-03
iter: 216  20:46:50  -12.986357     6.2e-02
iter: 217  20:46:54  -12.986377     3.2e-03
iter: 218  20:46:58  -12.986377     1.2e-03
iter: 219  20:47:03  -12.986374     4.5e-03
iter: 220  20:47:07  -12.986355     6.4e-02
iter: 221  20:47:12  -12.986372     4.1e-03
iter: 222  20:47:16  -12.986373     1.4e-03
iter: 223  20:47:20  -12.986366     9.0e-04
iter: 224  20:47:25  -12.986259     2.9e-01
iter: 225  20:47:29  -12.986354     1.1e-02
iter: 226  20:47:33  -12.986357     2.5e-04

Unoccupied orbitals converged after 226 iterations

Converged after 538 iterations.

Dipole moment: (-0.000372, 0.455147, 0.323858) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.489231)
   1 H  ( 0.000000,  0.000000, -0.000587)
   2 H  ( 0.000000,  0.000000, -0.008059)
   3 H  ( 0.000000,  0.000000, -0.008056)

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

Kinetic:        +18.036123
Potential:      -17.454673
External:        +0.000000
XC:             -12.846702
Entropy (-ST):   +0.000000
Local:           +0.250095
SIC:             +0.000000
--------------------------
Free energy:    -12.015157
Extrapolated:   -12.015157

Spin contamination: 0.017099 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.87053    1.00000    -27.10898    1.00000
    1    -16.09147    1.00000    -16.60353    1.00000
    2    -15.73722    1.00000    -16.45352    1.00000
    3    -10.13114    0.00000    -13.69700    1.00000
    4     -2.08404    0.00000     -2.97599    0.00000
    5     -0.38555    0.00000     -1.60698    1.00000
    6      0.03658    0.00000     -1.21816    0.00000
    7      0.19463    0.00000     -0.76150    0.00000
    8      0.41345    0.00000     -0.40130    0.00000
    9      0.50973    0.00000     -0.39407    0.00000
   10      0.54745    0.00000     -0.18804    0.00000
   11      0.71735    0.00000     -0.09228    0.00000
   12      0.75125    0.00000      0.10293    0.00000
   13      0.80903    0.00000      0.11800    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.862     0.862   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                11.831     0.051   0.0% |
 Atomic:                                     0.162     0.162   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.002     0.002   0.0% |
 Communicate:                                0.112     0.112   0.0% |
 Hartree integrate/restrict:                 0.424     0.424   0.0% |
 Poisson:                                    2.030     0.137   0.0% |
  Communicate from 1D:                       0.292     0.292   0.0% |
  Communicate from 2D:                       0.244     0.244   0.0% |
  Communicate to 1D:                         0.326     0.326   0.0% |
  Communicate to 2D:                         0.303     0.303   0.0% |
  FFT 1D:                                    0.222     0.222   0.0% |
  FFT 2D:                                    0.506     0.506   0.0% |
 XC 3D grid:                                 8.988     8.988   0.1% |
 vbar:                                       0.062     0.062   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               17725.099    12.706   0.1% |
 Apply hamiltonian:                          0.618     0.618   0.0% |
 Direct Minimisation step:               17706.242   631.863   3.5% ||
  Get Search Direction:                   4084.555  4084.555  22.9% |--------|
  Gradient unoccupied orbitals:            235.971   101.235   0.6% |
   Apply hamiltonian:                       95.369    95.369   0.5% |
   Orthonormalize:                          39.367     0.068   0.0% |
    calc_s_matrix:                          10.065    10.065   0.1% |
    inverse-cholesky:                        1.905     1.905   0.0% |
    projections:                             0.989     0.989   0.0% |
    rotate_psi_s:                           26.339    26.339   0.1% |
  Inner loop:                            12635.590   817.375   4.6% |-|
   Energy and gradients:                  2514.935   138.837   0.8% |
    Unitary gradients:                     241.387   241.387   1.4% ||
    e/g grid calculations:                2134.710   127.008   0.7% |
     Apply hamiltonian:                   2007.703  2007.703  11.3% |----|
   Unitary matrix:                           0.852     0.852   0.0% |
   Update Kohn-Sham energy:               9302.428    18.499   0.1% |
    Density:                               494.210     0.063   0.0% |
     Atomic density matrices:               10.935    10.935   0.1% |
     Mix:                                  381.587   381.587   2.1% ||
     Multipole moments:                      7.381     7.381   0.0% |
     Pseudo density:                        94.244    94.182   0.5% |
      Symmetrize density:                    0.062     0.062   0.0% |
    Hamiltonian:                          8789.719    11.296   0.1% |
     Atomic:                                90.659    90.648   0.5% |
      XC Correction:                         0.011     0.011   0.0% |
     Calculate atomic Hamiltonians:         15.617    15.617   0.1% |
     Communicate:                           73.481    73.481   0.4% |
     Hartree integrate/restrict:           284.625   284.625   1.6% ||
     New Kinetic Energy:                   574.235   574.235   3.2% ||
     Poisson:                             1424.630    59.728   0.3% |
      Communicate from 1D:                 227.847   227.847   1.3% ||
      Communicate from 2D:                 205.708   205.708   1.2% |
      Communicate to 1D:                   203.987   203.987   1.1% |
      Communicate to 2D:                   234.725   234.725   1.3% ||
      FFT 1D:                              154.815   154.815   0.9% |
      FFT 2D:                              337.820   337.820   1.9% ||
     XC 3D grid:                          6282.832  6282.832  35.3% |-------------|
     vbar:                                  32.344    32.344   0.2% |
  Orthonormalize:                          118.264     0.207   0.0% |
   calc_s_matrix:                           27.439    27.439   0.2% |
   inverse-cholesky:                         8.403     8.403   0.0% |
   projections:                             14.247    14.247   0.1% |
   rotate_psi_s:                            67.969    67.969   0.4% |
 Inner loop:                                 4.594     0.548   0.0% |
  Energy and gradients:                      0.684     0.066   0.0% |
   Unitary gradients:                        0.061     0.061   0.0% |
   e/g grid calculations:                    0.556     0.033   0.0% |
    Apply hamiltonian:                       0.523     0.523   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   3.363     0.006   0.0% |
   Density:                                  0.130     0.000   0.0% |
    Atomic density matrices:                 0.001     0.001   0.0% |
    Mix:                                     0.099     0.099   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.029     0.029   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.227     0.003   0.0% |
    Atomic:                                  0.035     0.035   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.003     0.003   0.0% |
    Communicate:                             0.026     0.026   0.0% |
    Hartree integrate/restrict:              0.123     0.123   0.0% |
    New Kinetic Energy:                      0.177     0.177   0.0% |
    Poisson:                                 0.540     0.024   0.0% |
     Communicate from 1D:                    0.078     0.078   0.0% |
     Communicate from 2D:                    0.071     0.071   0.0% |
     Communicate to 1D:                      0.067     0.067   0.0% |
     Communicate to 2D:                      0.078     0.078   0.0% |
     FFT 1D:                                 0.069     0.069   0.0% |
     FFT 2D:                                 0.153     0.153   0.0% |
    XC 3D grid:                              2.308     2.308   0.0% |
    vbar:                                    0.012     0.012   0.0% |
 Orthonormalize:                             0.938     0.000   0.0% |
  Orthonormalize:                            0.938     0.000   0.0% |
   calc_s_matrix:                            0.175     0.175   0.0% |
   inverse-cholesky:                         0.077     0.077   0.0% |
   projections:                              0.105     0.105   0.0% |
   rotate_psi_s:                             0.581     0.581   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      85.594    85.594   0.5% |
-------------------------------------------------------------------
Total:                                             17823.387 100.0%

Memory usage: 4.64 GiB
Date: Wed Aug 16 20:47:43 2023
