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

User:   aes38@compute-41
Date:   Mon Aug 21 10:27:09 2023
Arch:   x86_64
Pid:    961537
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real/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: {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: 336.75 MiB
  Calculator: 121.69 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: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 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: 336.75 MiB
  Calculator: 121.69 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: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 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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 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   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 10:30:23   -10.683432  +0.66  -5.00c   -0.0000
iter:   2 10:31:35   -11.314252  -0.15  -4.28c   -0.0000
iter:   3 10:33:01   -11.411794  -0.60  -5.62c   -0.0000
iter:   4 10:34:14   -11.545466  -0.03  -4.69c   -0.0000
iter:   5 10:35:29   -11.589922  +0.87  -4.53c   -0.0000
iter:   6 10:37:02   -11.675794  +1.50  -4.21c   -0.0000
iter:   7 10:38:14   -11.582460  +2.02  -4.36c   -0.0000
iter:   8 10:39:31   -11.871910  +0.99  -4.58c   -0.0000
iter:   9 10:40:37   -11.906213  -0.59  -4.42c   -0.0000
iter:  10 10:41:42   -11.908910  -0.06  -4.58c   -0.0000
iter:  11 10:42:51   -11.906108c +0.51  -3.90    -0.0000
iter:  12 10:44:15   -11.859481  +1.31  -4.84c   -0.0000
iter:  13 10:45:29   -11.919048  -0.32  -4.69c   -0.0000
iter:  14 10:46:21   -11.921305  -0.79  -4.36c   -0.0000
iter:  15 10:47:25   -11.922387c -0.75  -4.54c   -0.0000
iter:  16 10:48:42   -11.910197  +0.67  -4.45c   +0.0000
iter:  17 10:49:32   -11.923059  -0.73  -4.51c   -0.0000
iter:  18 10:50:24   -11.923698  -1.45  -4.74c   +0.0000
iter:  19 10:51:20   -11.923653c -0.92  -3.95    +0.0000
iter:  20 10:52:24   -11.923455c -0.56  -4.63c   +0.0000
iter:  21 10:53:26   -11.919839c +0.18  -4.54c   +0.0000
iter:  22 10:54:18   -11.924238  -1.75  -4.32c   +0.0000
iter:  23 10:54:56   -11.924335  -1.88  -3.98    +0.0000
iter:  24 10:55:52   -11.924311c -1.15  -4.17c   +0.0000
iter:  25 10:56:56   -11.922509c -0.13  -4.71c   -0.0000
iter:  26 10:57:42   -11.924451c -1.49  -4.39c   +0.0000
iter:  27 10:58:26   -11.924551c -2.77  -4.48c   -0.0000
iter:  28 10:59:24   -11.924521c -1.65  -4.16c   +0.0000
iter:  29 11:00:19   -11.924552c -1.72  -4.28c   -0.0000
iter:  30 11:01:15   -11.923735c -0.50  -3.93    -0.0000
iter:  31 11:02:00   -11.924614c -2.77  -4.54c   -0.0000
iter:  32 11:02:19   -11.924623c -3.54  -4.28c   -0.0000
iter:  33 11:03:18   -11.924618c -2.25  -4.73c   -0.0000
iter:  34 11:04:05   -11.924496c -1.31  -4.40c   -0.0000
iter:  35 11:04:25   -11.924630c -2.62  -4.46c   -0.0000
iter:  36 11:04:44   -11.924639c -3.95  -4.40c   -0.0000
iter:  37 11:05:35   -11.924639c -2.99  -3.93    -0.0000
iter:  38 11:06:32   -11.924634c -2.48  -4.21c   -0.0000
iter:  39 11:07:30   -11.924594c -1.75  -4.56c   -0.0000
iter:  40 11:07:50   -11.924644c -3.30  -4.43c   -0.0000
iter:  41 11:08:11   -11.924645c -3.20  -4.45c   -0.0000
iter:  42 11:09:01   -11.924640c -2.51  -4.15c   -0.0000
iter:  43 11:09:59   -11.924619c -1.95  -4.43c   -0.0000
iter:  44 11:10:56   -11.924576c -1.59  -4.12c   -0.0000
iter:  45 11:11:42   -11.924621c -1.96  -4.13c   +0.0000
iter:  46 11:12:45   -11.924577c -1.48  -4.34c   -0.0000
iter:  47 11:13:58   -11.924180c -0.75  -4.65c   -0.0000
iter:  48 11:15:21   -11.922369c -0.11  -4.62c   -0.0000
iter:  49 11:16:31   -11.923587c -0.33  -4.57c   -0.0000
iter:  50 11:17:35   -11.922006c +0.09  -4.26c   -0.0000
iter:  51 11:18:52   -11.917541  +0.50  -4.28c   -0.0000
iter:  52 11:20:07   -11.874581  +1.21  -4.72c   -0.0000
iter:  53 11:21:13   -11.877268  +1.25  -5.09c   -0.0000
iter:  54 11:22:17   -11.395779  +2.27  -3.26    -0.0000
iter:  55 11:23:10   -11.776322  +1.72  -4.35c   -0.0000
iter:  56 11:24:48   -10.424269  +2.72  -4.23c   -0.0000
iter:  57 11:25:47   -11.926446  -1.61  -4.44c   -0.0000
iter:  58 11:26:39   -11.923549  +0.10  -4.17c   -0.0000
iter:  59 11:27:48   -11.355663  +2.26  -4.63c   -0.0000
iter:  60 11:28:35   -11.339577  +2.26  -4.27c   -0.0000
iter:  61 11:29:53   -11.288418  +2.30  -4.25c   -0.0000
iter:  62 11:31:11   -11.780775  +1.61  -4.09c   -0.0000
iter:  63 11:32:34   -11.133805  +2.38  -4.10c   -0.0000
iter:  64 11:33:51   -11.756478  +1.68  -4.10c   -0.0000
iter:  65 11:36:23    -7.785968  +3.09  -4.40c   -0.0000
iter:  66 11:37:43   -11.813980  +1.46  -4.58c   -0.0000
iter:  67 11:39:09   -11.118292  +2.40  -4.56c   -0.0000
iter:  68 11:40:25    -8.223524  +3.10  -4.25c   -0.0000
iter:  69 11:41:40    -4.094326  +3.43  -4.23c   -0.0000
iter:  70 11:42:53    -4.377249  +3.42  -4.26c   -0.0000
iter:  71 11:44:17    -7.286817  +3.20  -4.72c   -0.0000
iter:  72 11:45:45   -10.626422  +2.58  -5.15c   -0.0000
iter:  73 11:47:14   -11.706654  +0.80  -4.96c   -0.0000
iter:  74 11:48:38   -11.675038  +1.65  -3.21    -0.0000
iter:  75 11:50:10   -11.772244  +1.32  -4.75c   -0.0000
iter:  76 11:51:43   -11.277299  +2.19  -4.02c   -0.0000
iter:  77 11:53:20   -11.844110  +1.03  -5.69c   -0.0000
iter:  78 11:54:56   -11.767121  +1.55  -4.70c   -0.0000
iter:  79 11:56:14   -11.898299  +0.45  -4.44c   -0.0000
iter:  80 11:57:40   -11.909424  +0.26  -4.82c   -0.0000
iter:  81 11:58:58   -11.908670  +0.53  -4.66c   -0.0000
iter:  82 12:00:26   -11.861845  +1.25  -4.66c   -0.0000
iter:  83 12:01:57   -11.733511  +1.82  -5.08c   -0.0000
iter:  84 12:03:25   -11.928474  -0.30  -4.62c   -0.0000
iter:  85 12:04:50   -11.931085  -1.15  -5.16c   -0.0000
iter:  86 12:06:02   -11.932335c -1.49  -4.83c   -0.0000
iter:  87 12:07:29   -11.922717  +0.49  -4.87c   -0.0000
iter:  88 12:09:00   -11.932092  -0.42  -5.22c   -0.0000
iter:  89 12:10:21   -11.933480  -1.58  -4.84c   -0.0000
iter:  90 12:11:31   -11.933533c -1.20  -4.97c   -0.0000
iter:  91 12:12:44   -11.933260c -0.58  -4.44c   -0.0000
iter:  92 12:14:04   -11.928679  +0.20  -4.87c   -0.0000
iter:  93 12:15:29   -11.933562  -0.81  -4.53c   -0.0000
iter:  94 12:16:45   -11.934241  -1.14  -4.02c   -0.0000
iter:  95 12:17:56   -11.934381c -0.85  -4.19c   -0.0000
iter:  96 12:19:22   -11.927143  +0.38  -4.83c   -0.0000
iter:  97 12:20:48   -11.935080  -0.75  -4.21c   -0.0000
iter:  98 12:22:00   -11.935400  -1.00  -4.38c   -0.0000
iter:  99 12:23:25   -11.934805c -0.84  -4.92c   -0.0000
iter: 100 12:24:46   -11.927861  +0.45  -4.64c   -0.0000
iter: 101 12:26:03   -11.932730  +0.06  -4.90c   -0.0000
iter: 102 12:27:29   -11.932838  +0.04  -4.83c   -0.0000
iter: 103 12:28:42   -11.936148c -0.75  -4.57c   -0.0000
iter: 104 12:29:54   -11.936844  -1.21  -4.35c   -0.0000
iter: 105 12:31:05   -11.936605c -0.70  -4.73c   -0.0000
iter: 106 12:32:36   -11.936038c -0.38  -5.00c   -0.0000
iter: 107 12:33:53   -11.936292c -0.41  -4.74c   -0.0000
iter: 108 12:34:44   -11.937286c -1.35  -4.95c   -0.0000
iter: 109 12:35:47   -11.937440c -1.74  -5.34c   -0.0000
iter: 110 12:36:59   -11.937443c -1.44  -4.22c   -0.0000
iter: 111 12:38:00   -11.937143c -0.84  -4.99c   -0.0000
iter: 112 12:39:16   -11.937568c -2.47  -4.94c   -0.0000
iter: 113 12:40:03   -11.937595c -2.60  -4.99c   -0.0000
iter: 114 12:41:00   -11.937549c -1.59  -4.90c   -0.0000
iter: 115 12:41:56   -11.937439c -1.18  -4.80c   -0.0000
iter: 116 12:43:07   -11.937616c -2.27  -5.01c   -0.0000
iter: 117 12:43:54   -11.937637c -3.18  -5.11c   -0.0000
iter: 118 12:44:36   -11.937634c -2.46  -4.80c   -0.0000
iter: 119 12:45:29   -11.937610c -1.92  -5.27c   -0.0000
iter: 120 12:46:37   -11.937645c -3.19  -4.58c   -0.0000
iter: 121 12:47:26   -11.937648c -3.56  -5.45c   -0.0000
iter: 122 12:48:18   -11.937624c -2.01  -5.25c   -0.0000
iter: 123 12:49:05   -11.937648c -2.87  -5.02c   -0.0000
iter: 124 12:49:53   -11.937652c -3.78  -5.35c   -0.0000
iter: 125 12:50:46   -11.937653c -4.34  -5.19c   -0.0000
iter: 126 12:51:33   -11.937653c -3.47  -4.78c   -0.0000
iter: 127 12:52:30   -11.937648c -2.70  -5.16c   -0.0000
iter: 128 12:53:17   -11.937655c -4.51  -5.10c   -0.0000
iter: 129 12:54:04   -11.937655c -4.10  -5.49c   -0.0000
iter: 130 12:54:53   -11.937655c -3.68  -5.12c   -0.0000
iter: 131 12:55:32   -11.937654c -3.39  -4.85c   -0.0000
iter: 132 12:56:24   -11.937647c -2.51  -5.29c   -0.0000
iter: 133 12:57:12   -11.937656c -4.22  -4.91c   -0.0000
iter: 134 12:57:59   -11.937656c -4.20  -5.23c   -0.0000
iter: 135 12:58:47   -11.937656c -3.44  -5.17c   -0.0000
iter: 136 12:59:33   -11.937654c -3.23  -4.89c   -0.0000
iter: 137 13:00:21   -11.937656c -3.51  -4.90c   -0.0000
iter: 138 13:01:09   -11.937656c -3.40  -4.88c   -0.0000
iter: 139 13:01:56   -11.937657c -4.28  -5.18c   -0.0000
iter: 140 13:02:40   -11.937657c -4.71  -4.58c   -0.0000
iter: 141 13:03:27   -11.937657c -4.34  -4.87c   -0.0000
iter: 142 13:04:20   -11.937655c -3.33  -5.32c   -0.0000
iter: 143 13:05:08   -11.937656c -3.61  -4.54c   -0.0000
iter: 144 13:05:56   -11.937655c -3.34  -4.80c   -0.0000
iter: 145 13:07:08   -11.937649c -2.57  -4.70c   -0.0000
iter: 146 13:08:00   -11.937650c -2.65  -5.02c   -0.0000
iter: 147 13:09:03   -11.937644c -2.54  -4.69c   -0.0000
iter: 148 13:10:15   -11.937653c -2.78  -3.87    -0.0000
iter: 149 13:11:14   -11.937648c -2.45  -4.90c   -0.0000
iter: 150 13:12:07   -11.937658c -5.38  -5.01c   -0.0000
iter: 151 13:12:54   -11.937658c -5.72  -5.57c   -0.0000
iter: 152 13:13:43   -11.937658c -5.03  -4.78c   -0.0000
iter: 153 13:14:30   -11.937658c -4.90  -5.06c   -0.0000
iter: 154 13:15:21   -11.937658c -4.24  -5.07c   -0.0000
iter: 155 13:16:08   -11.937658c -4.63  -4.76c   -0.0000
iter: 156 13:16:55   -11.937658c -5.40  -5.07c   -0.0000
iter: 157 13:17:37   -11.937658c -5.56  -4.68c   -0.0000
iter: 158 13:18:25   -11.937658c -5.20  -5.04c   -0.0000
iter: 159 13:18:39   -11.937658c -5.71  -5.66c   -0.0000
iter: 160 13:19:28   -11.937658c -4.60  -4.95c   -0.0000
iter: 161 13:20:16   -11.937658c -4.88  -5.37c   -0.0000
iter: 162 13:21:04   -11.937658c -4.74  -5.35c   -0.0000
iter: 163 13:21:43   -11.937658c -5.82  -4.71c   -0.0000
iter: 164 13:22:26   -11.937658c -4.89  -4.87c   -0.0000
iter: 165 13:22:41   -11.937658c -5.75  -5.83c   -0.0000
iter: 166 13:22:55   -11.937658c -5.24  -5.64c   -0.0000
iter: 167 13:23:10   -11.937658c -5.12  -5.95c   -0.0000
iter: 168 13:23:24   -11.937658c -5.10  -5.41c   -0.0000
iter: 169 13:24:08   -11.937658c -4.90  -4.95c   -0.0000
iter: 170 13:24:22   -11.937658c -5.61  -5.91c   -0.0000
iter: 171 13:24:37   -11.937658c -7.06  -5.70c   -0.0000
iter: 172 13:24:51   -11.937658c -5.53  -5.90c   -0.0000
iter: 173 13:25:06   -11.937658c -5.29  -5.93c   -0.0000
iter: 174 13:25:22   -11.937658c -5.74  -5.36c   -0.0000
iter: 175 13:25:36   -11.937658c -6.74  -5.78c   -0.0000
iter: 176 13:25:50   -11.937658c -6.27  -5.92c   -0.0000
iter: 177 13:26:04   -11.937658c -6.66  -6.33c   -0.0000
iter: 178 13:26:19   -11.937658c -5.56  -5.62c   -0.0000
iter: 179 13:26:33   -11.937658c -5.58  -6.12c   -0.0000
iter: 180 13:27:16   -11.937658c -5.45  -5.06c   -0.0000
iter: 181 13:28:00   -11.937658c -5.55  -4.87c   -0.0000
iter: 182 13:28:15   -11.937658c -4.96  -5.42c   -0.0000
iter: 183 13:28:29   -11.937658c -6.13  -5.74c   -0.0000
iter: 184 13:28:44   -11.937658c -6.07  -6.28c   -0.0000
iter: 185 13:28:58   -11.937658c -5.94  -6.22c   -0.0000
iter: 186 13:29:13   -11.937658c -5.62  -5.72c   -0.0000
iter: 187 13:29:28   -11.937658c -6.09  -6.22c   -0.0000
iter: 188 13:29:43   -11.937658c -6.15  -5.80c   -0.0000
iter: 189 13:29:58   -11.937658c -6.43  -6.49c   -0.0000
iter: 190 13:30:12   -11.937658c -5.77  -5.75c   -0.0000
iter: 191 13:30:27   -11.937658c -5.72  -6.36c   -0.0000
iter: 192 13:31:00   -11.937658c -5.33  -4.74c   -0.0000
iter: 193 13:31:15   -11.937658c -5.96  -5.08c   -0.0000
iter: 194 13:32:22   -11.937657c -4.17  -4.19c   -0.0000
iter: 195 13:33:29   -11.937658c -5.16  -4.24c   -0.0000
iter: 196 13:34:17   -11.937658c -4.12  -5.39c   -0.0000
iter: 197 13:34:51   -11.937658c -5.84  -4.63c   -0.0000
iter: 198 13:35:05   -11.937658c -4.80  -5.13c   -0.0000
iter: 199 13:36:12   -11.937658c -3.88  -4.73c   -0.0000
iter: 200 13:37:19   -11.937658c -4.73  -4.99c   -0.0000
iter: 201 13:37:34   -11.937658c -4.82  -5.22c   -0.0000
iter: 202 13:37:48   -11.937658c -4.56  -4.94c   -0.0000
iter: 203 13:38:55   -11.937658c -4.56  -5.52c   -0.0000
iter: 204 13:40:02   -11.937658c -5.64  -5.33c   -0.0000
iter: 205 13:40:17   -11.937658c -5.56  -5.05c   -0.0000
iter: 206 13:41:25   -11.937658c -5.17  -5.42c   -0.0000
iter: 207 13:42:23   -11.937658c -5.64  -4.60c   -0.0000
iter: 208 13:43:10   -11.937658c -4.66  -5.49c   -0.0000
iter: 209 13:43:24   -11.937658c -6.10  -5.84c   -0.0000
iter: 210 13:43:39   -11.937658c -5.91  -5.63c   -0.0000
iter: 211 13:43:54   -11.937658c -5.83  -4.88c   -0.0000
iter: 212 13:45:01   -11.937658c -5.63  -5.11c   -0.0000
iter: 213 13:45:29   -11.937658c -5.74  -4.68c   -0.0000
iter: 214 13:46:31   -11.937658c -3.92  -4.27c   -0.0000
iter: 215 13:47:28   -11.937658c -4.08  -4.43c   -0.0000
iter: 216 13:47:42   -11.937658c -4.54  -5.11c   -0.0000
iter: 217 13:47:57   -11.937658c -5.36  -5.55c   -0.0000
iter: 218 13:48:49   -11.937658c -5.05  -4.15c   -0.0000
iter: 219 13:49:18   -11.937658c -5.79  -4.69c   -0.0000
iter: 220 13:50:19   -11.937658c -4.45  -4.73c   -0.0000
iter: 221 13:51:20   -11.937658c -6.05  -4.60c   -0.0000
iter: 222 13:51:35   -11.937658c -5.62  -5.08c   -0.0000
iter: 223 13:52:32   -11.937658c -6.05  -4.44c   -0.0000
iter: 224 13:52:48   -11.937658c -6.31  -5.04c   -0.0000
iter: 225 13:53:53   -11.937657c -4.07  -4.87c   -0.0000
iter: 226 13:54:50   -11.937658c -4.87  -3.68    -0.0000
iter: 227 13:55:55   -11.937658c -3.87  -4.71c   -0.0000
iter: 228 13:56:37   -11.937658c -5.52  -4.60c   -0.0000
iter: 229 13:56:51   -11.937658c -6.49  -5.58c   -0.0000
iter: 230 13:57:24   -11.937658c -5.13  -4.87c   -0.0000
iter: 231 13:57:38   -11.937658c -6.53  -5.17c   -0.0000
iter: 232 13:58:40   -11.937658c -5.33  -5.02c   -0.0000
iter: 233 13:59:23   -11.937658c -5.59  -4.51c   -0.0000
iter: 234 13:59:38   -11.937658c -5.38  -5.59c   -0.0000
iter: 235 14:00:22   -11.937658c -4.90  -5.08c   -0.0000
iter: 236 14:01:04   -11.937658c -5.84  -4.06c   -0.0000
iter: 237 14:01:52   -11.937658c -5.62  -5.53c   -0.0000
iter: 238 14:02:06   -11.937658c -6.16  -5.88c   -0.0000
iter: 239 14:02:45   -11.937658c -5.35  -4.75c   -0.0000
iter: 240 14:03:00   -11.937658c -5.36  -6.12c   -0.0000
iter: 241 14:03:14   -11.937658c -5.53  -5.54c   -0.0000
iter: 242 14:03:29   -11.937658c -5.57  -5.67c   -0.0000
iter: 243 14:04:18   -11.937658c -5.96  -5.32c   -0.0000
iter: 244 14:04:32   -11.937658c -5.88  -5.63c   -0.0000
iter: 245 14:04:48   -11.937658c -5.96  -5.46c   -0.0000
iter: 246 14:05:02   -11.937658c -6.49  -5.78c   -0.0000
iter: 247 14:05:17   -11.937658c -5.50  -5.80c   -0.0000
iter: 248 14:06:01   -11.937658c -5.58  -4.95c   -0.0000
iter: 249 14:06:15   -11.937658c -5.99  -5.88c   -0.0000
iter: 250 14:06:59   -11.937658c -6.33  -4.92c   -0.0000
iter: 251 14:07:14   -11.937658c -7.23  -6.16c   -0.0000
iter: 252 14:08:03   -11.937658c -5.83  -5.36c   -0.0000
iter: 253 14:08:51   -11.937658c -4.92  -4.96c   -0.0000
iter: 254 14:09:35   -11.937658c -5.18  -3.54    -0.0000
iter: 255 14:10:23   -11.937658c -5.70  -4.98c   -0.0000
iter: 256 14:11:11   -11.937658c -5.11  -5.66c   -0.0000
iter: 257 14:11:59   -11.937656c -3.32  -4.86c   -0.0000
iter: 258 14:12:51   -11.937658c -6.33  -5.21c   -0.0000
iter: 259 14:13:33   -11.937658c -5.46  -4.01c   -0.0000
iter: 260 14:14:22   -11.937658c -5.37  -5.48c   -0.0000
iter: 261 14:15:09   -11.937658c -4.36  -3.83    -0.0000
iter: 262 14:16:20   -11.937653c -3.08  -5.09c   -0.0000
iter: 263 14:17:36   -11.937654c -3.33  -5.47c   -0.0000
iter: 264 14:18:48   -11.937658c -5.31  -5.17c   -0.0000
iter: 265 14:19:26   -11.937658c -6.40  -4.60c   -0.0000
iter: 266 14:20:13   -11.937658c -5.70  -5.15c   -0.0000
iter: 267 14:20:56   -11.937658c -6.51  -5.07c   -0.0000
iter: 268 14:21:11   -11.937658c -5.12  -5.51c   -0.0000
iter: 269 14:21:58   -11.937658c -5.59  -5.00c   -0.0000
iter: 270 14:22:45   -11.937658c -5.48  -5.49c   -0.0000
iter: 271 14:23:33   -11.937658c -5.86  -5.56c   -0.0000
iter: 272 14:23:48   -11.937658c -6.09  -6.14c   -0.0000
iter: 273 14:24:02   -11.937658c -6.62  -6.68c   -0.0000
iter: 274 14:24:16   -11.937658c -6.91  -6.37c   -0.0000
iter: 275 14:24:31   -11.937658c -6.76  -6.79c   -0.0000
iter: 276 14:24:45   -11.937658c -6.96  -6.63c   -0.0000
iter: 277 14:24:59   -11.937658c -6.86  -6.59c   -0.0000
iter: 278 14:25:15   -11.937658c -6.87  -6.77c   -0.0000
iter: 279 14:25:30   -11.937658c -5.95  -6.70c   -0.0000
iter: 280 14:25:44   -11.937658c -7.10  -6.90c   -0.0000
iter: 281 14:25:59   -11.937658c -7.81c -7.04c   -0.0000

Occupied states converged after 2256 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:26:04  -12.168377     3.9e+00
iter:   2  14:26:11  -12.182598     4.0e+00
iter:   3  14:26:19  -12.285880     5.7e+00
iter:   4  14:26:26  -12.446775     1.9e+01
iter:   5  14:26:33  -12.465914     4.6e+01
iter:   6  14:26:41  -12.449252     5.4e+01
iter:   7  14:26:49  -12.467216     2.4e+01
iter:   8  14:26:56  -12.430400     1.4e+01
iter:   9  14:27:03  -12.460611     1.8e+01
iter:  10  14:27:11  -12.483460     3.2e+01
iter:  11  14:27:18  -12.387058     5.5e+01
iter:  12  14:27:26  -12.484073     2.9e+01
iter:  13  14:27:34  -12.361237     4.7e+01
iter:  14  14:27:41  -12.463480     2.6e+01
iter:  15  14:27:49  -12.470641     2.3e+01
iter:  16  14:27:57  -12.381354     3.4e+01
iter:  17  14:28:04  -12.366336     2.5e+01
iter:  18  14:28:11  -12.513537     1.1e+01
iter:  19  14:28:19  -12.580257     4.0e+01
iter:  20  14:28:26  -12.580660     3.3e+01
iter:  21  14:28:34  -12.604520     1.1e+01
iter:  22  14:28:42  -12.608692     5.8e+00
iter:  23  14:28:49  -12.615013     2.3e+00
iter:  24  14:28:56  -12.619074     2.6e+00
iter:  25  14:29:04  -12.635153     3.6e+00
iter:  26  14:29:11  -12.620238     1.1e+01
iter:  27  14:29:18  -12.574343     2.4e+01
iter:  28  14:29:25  -12.494369     4.3e+01
iter:  29  14:29:33  -12.385565     6.6e+01
iter:  30  14:29:40  -12.247719     9.4e+01
iter:  31  14:29:48  -12.386303     6.6e+01
iter:  32  14:29:56  -12.494353     4.3e+01
iter:  33  14:30:03  -12.384204     6.7e+01
iter:  34  14:30:11  -12.242972     9.5e+01
iter:  35  14:30:18  -12.384055     6.7e+01
iter:  36  14:30:26  -12.494038     4.4e+01
iter:  37  14:30:33  -12.382359     6.8e+01
iter:  38  14:30:40  -12.237236     9.7e+01
iter:  39  14:30:48  -12.381742     6.8e+01
iter:  40  14:30:55  -12.493749     4.4e+01
iter:  41  14:31:03  -12.380476     6.8e+01
iter:  42  14:31:11  -12.231729     9.9e+01
iter:  43  14:31:18  -12.381256     6.8e+01
iter:  44  14:31:25  -12.496703     4.2e+01
iter:  45  14:31:33  -12.386318     6.4e+01
iter:  46  14:31:40  -12.404305     2.9e+01
iter:  47  14:31:48  -12.375464     2.9e+01
iter:  48  14:31:56  -12.531013     5.1e+00
iter:  49  14:32:03  -12.575469     3.3e+01
iter:  50  14:32:11  -12.619966     7.3e+00
iter:  51  14:32:18  -12.628523     8.7e-01
iter:  52  14:32:26  -12.631781     2.7e+00
iter:  53  14:32:33  -12.644475     3.2e+00
iter:  54  14:32:41  -12.660805     1.1e+01
iter:  55  14:32:48  -12.656286     5.4e+00
iter:  56  14:32:56  -12.653523     2.5e+00
iter:  57  14:33:03  -12.648453     2.7e+00
iter:  58  14:33:10  -12.653872     2.9e+00
iter:  59  14:33:18  -12.665744     9.6e-01
iter:  60  14:33:26  -12.670658     3.6e-01
iter:  61  14:33:34  -12.663110     6.1e+00
iter:  62  14:33:42  -12.644518     1.1e+01
iter:  63  14:33:50  -12.651670     4.1e+00
iter:  64  14:33:57  -12.663334     1.0e+00
iter:  65  14:34:04  -12.663481     2.9e+00
iter:  66  14:34:11  -12.663223     4.9e+00
iter:  67  14:34:19  -12.667436     3.2e+00
iter:  68  14:34:26  -12.667883     1.8e+00
iter:  69  14:34:34  -12.667534     2.7e+00
iter:  70  14:34:42  -12.666664     4.0e+00
iter:  71  14:34:49  -12.669274     1.1e+00
iter:  72  14:34:57  -12.664332     2.7e+00
iter:  73  14:35:04  -12.665932     1.6e+00
iter:  74  14:35:11  -12.669760     6.2e-01
iter:  75  14:35:19  -12.670900     3.9e-01
iter:  76  14:35:26  -12.670467     6.3e-01
iter:  77  14:35:33  -12.671002     4.3e-01
iter:  78  14:35:40  -12.670740     3.0e-01
iter:  79  14:35:48  -12.670233     5.5e-01
iter:  80  14:35:56  -12.669830     4.5e-01
iter:  81  14:36:03  -12.669435     5.6e-01
iter:  82  14:36:10  -12.669090     2.9e-01
iter:  83  14:36:18  -12.669791     3.1e-01
iter:  84  14:36:25  -12.669158     9.2e-01
iter:  85  14:36:32  -12.669279     5.2e-01
iter:  86  14:36:40  -12.670605     3.4e-01
iter:  87  14:36:48  -12.668655     8.1e-01
iter:  88  14:36:56  -12.668275     4.5e-01
iter:  89  14:37:03  -12.669459     3.0e-01
iter:  90  14:37:10  -12.667802     6.1e-01
iter:  91  14:37:18  -12.661825     2.3e+00
iter:  92  14:37:26  -12.665604     6.3e-01
iter:  93  14:37:33  -12.667783     2.3e-01
iter:  94  14:37:40  -12.668878     1.2e-01
iter:  95  14:37:47  -12.666565     3.5e-01
iter:  96  14:37:55  -12.662428     3.6e+00
iter:  97  14:38:03  -12.661240     1.4e+00
iter:  98  14:38:10  -12.663803     3.3e-01
iter:  99  14:38:18  -12.663858     2.3e-01
iter: 100  14:38:24  -12.663032     5.5e-01
iter: 101  14:38:31  -12.661558     1.1e+00
iter: 102  14:38:39  -12.663324     2.9e-01
iter: 103  14:38:46  -12.664272     8.3e-02
iter: 104  14:38:54  -12.664256     1.0e-01
iter: 105  14:39:00  -12.664115     1.4e-01
iter: 106  14:39:07  -12.662424     3.0e-01
iter: 107  14:39:15  -12.663325     1.2e-01
iter: 108  14:39:23  -12.663880     7.0e-02
iter: 109  14:39:30  -12.663880     8.0e-02
iter: 110  14:39:38  -12.663187     4.6e-01
iter: 111  14:39:45  -12.663299     7.9e-02
iter: 112  14:39:53  -12.663532     3.3e-02
iter: 113  14:40:00  -12.663609     2.6e-02
iter: 114  14:40:08  -12.663496     4.5e-02
iter: 115  14:40:16  -12.662926     3.0e-01
iter: 116  14:40:23  -12.663057     8.6e-02
iter: 117  14:40:31  -12.663307     3.3e-02
iter: 118  14:40:39  -12.663225     4.1e-02
iter: 119  14:40:46  -12.662974     5.9e-02
iter: 120  14:40:53  -12.661506     2.8e-01
iter: 121  14:41:01  -12.662177     8.0e-02
iter: 122  14:41:08  -12.662415     4.6e-02
iter: 123  14:41:16  -12.662573     2.1e-02
iter: 124  14:41:23  -12.662278     5.1e-02
iter: 125  14:41:31  -12.661134     3.2e-01
iter: 126  14:41:39  -12.661472     8.3e-02
iter: 127  14:41:47  -12.661732     3.9e-02
iter: 128  14:41:54  -12.661729     2.1e-02
iter: 129  14:42:01  -12.661488     3.4e-02
iter: 130  14:42:09  -12.660606     1.6e-01
iter: 131  14:42:16  -12.660844     6.2e-02
iter: 132  14:42:23  -12.661040     3.5e-02
iter: 133  14:42:31  -12.661095     1.6e-02
iter: 134  14:42:38  -12.660851     2.7e-02
iter: 135  14:42:45  -12.660489     4.3e-02
iter: 136  14:42:52  -12.659972     2.1e-02
iter: 137  14:43:00  -12.660235     5.1e-03
iter: 138  14:43:07  -12.660275     4.3e-03
iter: 139  14:43:15  -12.660197     1.3e-02
iter: 140  14:43:22  -12.659983     2.6e-02
iter: 141  14:43:30  -12.659936     1.5e-02
iter: 142  14:43:37  -12.659900     7.4e-03
iter: 143  14:43:45  -12.659831     5.7e-03
iter: 144  14:43:52  -12.659694     3.1e-02
iter: 145  14:44:00  -12.659698     5.3e-03
iter: 146  14:44:07  -12.659723     3.5e-03
iter: 147  14:44:14  -12.659701     8.6e-03
iter: 148  14:44:21  -12.659677     1.0e-02
iter: 149  14:44:29  -12.659582     7.3e-02
iter: 150  14:44:37  -12.659615     8.4e-03
iter: 151  14:44:45  -12.659642     4.7e-03
iter: 152  14:44:52  -12.659663     6.3e-03
iter: 153  14:45:00  -12.659641     8.3e-03
iter: 154  14:45:08  -12.659532     1.6e-02
iter: 155  14:45:15  -12.659573     5.3e-03
iter: 156  14:45:23  -12.659587     3.1e-03
iter: 157  14:45:30  -12.659570     3.3e-03
iter: 158  14:45:38  -12.659542     5.6e-03
iter: 159  14:45:45  -12.659404     1.8e-02
iter: 160  14:45:53  -12.659448     8.2e-03
iter: 161  14:46:01  -12.659481     8.5e-03
iter: 162  14:46:08  -12.659477     1.2e-02
iter: 163  14:46:15  -12.659449     3.3e-02
iter: 164  14:46:23  -12.659474     9.1e-03
iter: 165  14:46:31  -12.659495     5.2e-03
iter: 166  14:46:38  -12.659501     2.3e-03
iter: 167  14:46:45  -12.659473     4.7e-03
iter: 168  14:46:52  -12.659408     7.3e-03
iter: 169  14:46:59  -12.659400     5.2e-03
iter: 170  14:47:07  -12.659362     8.0e-03
iter: 171  14:47:14  -12.659297     3.7e-02
iter: 172  14:47:22  -12.659358     2.7e-03
iter: 173  14:47:29  -12.659367     1.6e-03
iter: 174  14:47:37  -12.659383     1.7e-03
iter: 175  14:47:44  -12.659387     1.6e-03
iter: 176  14:47:52  -12.659383     1.8e-03
iter: 177  14:47:59  -12.659388     9.5e-04
iter: 178  14:48:07  -12.659383     9.5e-03
iter: 179  14:48:14  -12.659386     1.7e-03
iter: 180  14:48:22  -12.659389     9.6e-04
iter: 181  14:48:29  -12.659390     5.3e-04
iter: 182  14:48:37  -12.659390     1.2e-03
iter: 183  14:48:44  -12.659390     7.7e-04
iter: 184  14:48:52  -12.659388     6.2e-04
iter: 185  14:49:00  -12.659388     5.4e-04
iter: 186  14:49:07  -12.659384     2.1e-03
iter: 187  14:49:14  -12.659386     1.0e-03
iter: 188  14:49:22  -12.659389     3.1e-04

Unoccupied orbitals converged after 188 iterations

Converged after 281 iterations.

Dipole moment: (0.368537, -0.213036, 0.301553) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.391413)
   1 H  ( 0.000000,  0.000000,  0.002239)
   2 H  ( 0.000000,  0.000000, -0.002839)
   3 H  ( 0.000000,  0.000000,  0.002225)

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

Kinetic:        +17.447399
Potential:      -17.064825
External:        +0.000000
XC:             -12.569767
Entropy (-ST):   +0.000000
Local:           +0.249535
SIC:             +0.000000
--------------------------
Free energy:    -11.937658
Extrapolated:   -11.937658

Spin contamination: 0.954290 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.18262    1.00000    -27.20378    1.00000
    1    -16.32673    1.00000    -16.73855    1.00000
    2    -16.19798    1.00000    -16.41845    1.00000
    3    -10.41480    0.00000    -13.81895    1.00000
    4     -2.90401    0.00000     -2.45323    0.00000
    5     -1.61019    1.00000     -0.66261    0.00000
    6     -1.18692    0.00000     -0.25858    0.00000
    7     -0.67202    0.00000     -0.09578    0.00000
    8     -0.41260    0.00000      0.35314    0.00000
    9     -0.39606    0.00000      0.41466    0.00000
   10     -0.19565    0.00000      0.48118    0.00000
   11     -0.11940    0.00000      0.67779    0.00000
   12      0.08974    0.00000      0.70614    0.00000
   13      0.11461    0.00000      0.72487    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.406     0.406   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.815     0.005   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.156     0.156   0.0% |
 Hartree integrate/restrict:                 0.179     0.179   0.0% |
 Poisson:                                    0.624     0.051   0.0% |
  Communicate from 1D:                       0.106     0.106   0.0% |
  Communicate from 2D:                       0.104     0.104   0.0% |
  Communicate to 1D:                         0.103     0.103   0.0% |
  Communicate to 2D:                         0.079     0.079   0.0% |
  FFT 1D:                                    0.058     0.058   0.0% |
  FFT 2D:                                    0.125     0.125   0.0% |
 XC 3D grid:                                 2.824     2.824   0.0% |
 vbar:                                       0.026     0.026   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               15723.743    19.117   0.1% |
 Apply hamiltonian:                          0.895     0.895   0.0% |
 Direct Minimisation step:               15698.489   420.797   2.7% ||
  Get Search Direction:                   3657.149  3657.149  23.2% |--------|
  Gradient unoccupied orbitals:            188.456    42.673   0.3% |
   Apply hamiltonian:                      123.006   123.006   0.8% |
   Orthonormalize:                          22.777     0.059   0.0% |
    calc_s_matrix:                           3.184     3.184   0.0% |
    inverse-cholesky:                       12.545    12.545   0.1% |
    projections:                             0.027     0.027   0.0% |
    rotate_psi_s:                            6.963     6.963   0.0% |
  Inner loop:                            11395.415   218.660   1.4% ||
   Energy and gradients:                  2534.333    21.140   0.1% |
    Unitary gradients:                     234.191   234.191   1.5% ||
    e/g grid calculations:                2279.002    22.521   0.1% |
     Apply hamiltonian:                   2256.481  2256.481  14.3% |-----|
   Unitary matrix:                           1.460     1.460   0.0% |
   Update Kohn-Sham energy:               8640.962     0.145   0.0% |
    Density:                               690.784     0.105   0.0% |
     Atomic density matrices:               93.497    93.497   0.6% |
     Mix:                                  525.037   525.037   3.3% ||
     Multipole moments:                     25.463    25.463   0.2% |
     Pseudo density:                        46.683    46.595   0.3% |
      Symmetrize density:                    0.088     0.088   0.0% |
    Hamiltonian:                          7950.033     7.000   0.0% |
     Atomic:                                 0.780     0.770   0.0% |
      XC Correction:                         0.010     0.010   0.0% |
     Calculate atomic Hamiltonians:          0.830     0.830   0.0% |
     Communicate:                          288.237   288.237   1.8% ||
     Hartree integrate/restrict:           276.569   276.569   1.8% ||
     New Kinetic Energy:                   734.671   734.671   4.7% |-|
     Poisson:                             1173.615    76.355   0.5% |
      Communicate from 1D:                 204.979   204.979   1.3% ||
      Communicate from 2D:                 208.823   208.823   1.3% ||
      Communicate to 1D:                   151.969   151.969   1.0% |
      Communicate to 2D:                   212.764   212.764   1.4% ||
      FFT 1D:                               98.727    98.727   0.6% |
      FFT 2D:                              220.000   220.000   1.4% ||
     XC 3D grid:                          5447.166  5447.166  34.6% |-------------|
     vbar:                                  21.166    21.166   0.1% |
  Orthonormalize:                           36.671     0.123   0.0% |
   calc_s_matrix:                            5.654     5.654   0.0% |
   inverse-cholesky:                        20.493    20.493   0.1% |
   projections:                              0.069     0.069   0.0% |
   rotate_psi_s:                            10.333    10.333   0.1% |
 Inner loop:                                 5.041     0.244   0.0% |
  Energy and gradients:                      1.109     0.023   0.0% |
   Unitary gradients:                        0.103     0.103   0.0% |
   e/g grid calculations:                    0.983     0.006   0.0% |
    Apply hamiltonian:                       0.977     0.977   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   3.688     0.000   0.0% |
   Density:                                  0.246     0.000   0.0% |
    Atomic density matrices:                 0.029     0.029   0.0% |
    Mix:                                     0.205     0.205   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.012     0.012   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.442     0.014   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.126     0.126   0.0% |
    Hartree integrate/restrict:              0.103     0.103   0.0% |
    New Kinetic Energy:                      0.323     0.323   0.0% |
    Poisson:                                 0.504     0.050   0.0% |
     Communicate from 1D:                    0.119     0.119   0.0% |
     Communicate from 2D:                    0.081     0.081   0.0% |
     Communicate to 1D:                      0.089     0.089   0.0% |
     Communicate to 2D:                      0.063     0.063   0.0% |
     FFT 1D:                                 0.024     0.024   0.0% |
     FFT 2D:                                 0.079     0.079   0.0% |
    XC 3D grid:                              2.362     2.362   0.0% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.200     0.000   0.0% |
  Orthonormalize:                            0.200     0.000   0.0% |
   calc_s_matrix:                            0.039     0.039   0.0% |
   inverse-cholesky:                         0.104     0.104   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.056     0.056   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      14.219    14.219   0.1% |
-------------------------------------------------------------------
Total:                                             15742.185 100.0%

Memory usage: 1.16 GiB
Date: Mon Aug 21 14:49:31 2023
