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

User:   aes38@compute-40
Date:   Mon Aug 21 10:27:09 2023
Arch:   x86_64
Pid:    770992
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real/secondext
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: 337.56 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: 337.56 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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         /    |                                                    |  
        /     |                                                    |  
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    /         |                                                    |  
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  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
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 |     /                                                    /         
 |    /                                                    /          
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 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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 10:30:02   -10.626917  +0.66  -4.04c   -0.0000
iter:   2 10:31:15   -11.261395  -0.14  -4.77c   -0.0000
iter:   3 10:32:21   -11.361942  -0.57  -4.08c   -0.0000
iter:   4 10:33:28   -11.504797  -0.00  -4.25c   -0.0000
iter:   5 10:34:49   -11.571678  +0.78  -5.01c   -0.0000
iter:   6 10:36:11   -11.693731  +1.29  -4.94c   -0.0000
iter:   7 10:37:23   -11.538342  +2.09  -4.58c   -0.0000
iter:   8 10:38:29   -11.761341  +1.73  -4.26c   -0.0000
iter:   9 10:39:28   -11.911479  -0.25  -4.60c   -0.0000
iter:  10 10:40:36   -11.912766  +0.24  -4.98c   -0.0000
iter:  11 10:41:43   -11.910193c +0.67  -4.51c   -0.0000
iter:  12 10:42:49   -11.914608  +0.71  -4.54c   -0.0000
iter:  13 10:43:56   -11.596970  +2.06  -4.48c   -0.0000
iter:  14 10:44:56   -11.930664  -0.29  -4.62c   -0.0000
iter:  15 10:45:48   -11.932723  -1.33  -4.37c   -0.0000
iter:  16 10:46:55   -11.932252c +0.01  -4.23c   -0.0000
iter:  17 10:48:02   -11.921886  +0.73  -4.55c   -0.0000
iter:  18 10:49:02   -11.934249  -0.13  -4.35c   -0.0000
iter:  19 10:50:09   -11.936481  -1.08  -5.05c   -0.0000
iter:  20 10:51:09   -11.936496c -0.75  -5.05c   -0.0000
iter:  21 10:52:13   -11.931744  +0.31  -4.70c   -0.0000
iter:  22 10:53:19   -11.935241  -0.10  -4.80c   -0.0000
iter:  23 10:54:12   -11.937529  -1.71  -4.60c   -0.0000
iter:  24 10:55:00   -11.937640c -1.94  -4.54c   -0.0000
iter:  25 10:56:05   -11.937574c -1.11  -5.07c   -0.0000
iter:  26 10:57:05   -11.936847c -0.46  -4.64c   -0.0000
iter:  27 10:58:05   -11.937760c -1.80  -4.56c   -0.0000
iter:  28 10:58:45   -11.937821c -2.52  -4.41c   -0.0000
iter:  29 10:59:38   -11.937828c -2.07  -4.26c   -0.0000
iter:  30 11:00:37   -11.937707c -1.24  -4.57c   -0.0000
iter:  31 11:00:57   -11.937861c -3.31  -4.37c   -0.0000
iter:  32 11:01:18   -11.937863c -3.72  -4.56c   -0.0000
iter:  33 11:01:57   -11.937862c -2.98  -4.85c   -0.0000
iter:  34 11:02:30   -11.937829c -1.86  -2.20    -0.0000
iter:  35 11:02:51   -11.937864c -3.02  -4.53c   -0.0000
iter:  36 11:03:11   -11.937867c -3.76  -4.50c   -0.0000
iter:  37 11:03:30   -11.937867c -3.45  -4.53c   -0.0000
iter:  38 11:04:22   -11.937856c -2.33  -4.25c   -0.0000
iter:  39 11:04:44   -11.937869c -4.06  -4.89c   -0.0000
iter:  40 11:05:05   -11.937869c -5.33  -5.40c   -0.0000
iter:  41 11:05:25   -11.937869c -4.09  -5.02c   -0.0000
iter:  42 11:05:46   -11.937869c -3.94  -4.82c   -0.0000
iter:  43 11:06:07   -11.937865c -2.85  -4.50c   -0.0000
iter:  44 11:06:28   -11.937869c -4.48  -5.07c   -0.0000
iter:  45 11:06:49   -11.937869c -5.35  -5.31c   -0.0000
iter:  46 11:07:42   -11.937869c -4.43  -4.21c   -0.0000
iter:  47 11:08:03   -11.937868c -3.60  -4.31c   -0.0000
iter:  48 11:08:23   -11.937869c -4.04  -4.79c   -0.0000
iter:  49 11:08:45   -11.937869c -3.95  -5.01c   -0.0000
iter:  50 11:09:05   -11.937869c -4.51  -4.76c   -0.0000
iter:  51 11:10:04   -11.937870c -4.62  -4.68c   -0.0000
iter:  52 11:11:05   -11.937834c -1.97  -4.60c   -0.0000
iter:  53 11:12:03   -11.937870c -4.25  -4.24c   -0.0000
iter:  54 11:12:24   -11.937869c -3.41  -4.73c   -0.0000
iter:  55 11:12:44   -11.937870c -3.84  -4.43c   -0.0000
iter:  56 11:13:04   -11.937868c -3.17  -4.68c   -0.0000
iter:  57 11:13:26   -11.937870c -4.11  -5.02c   -0.0000
iter:  58 11:13:44   -11.937870c -4.97  -5.62c   -0.0000
iter:  59 11:14:04   -11.937870c -4.82  -5.19c   -0.0000
iter:  60 11:14:25   -11.937870c -5.07  -5.20c   -0.0000
iter:  61 11:14:45   -11.937870c -4.37  -5.01c   -0.0000
iter:  62 11:15:05   -11.937870c -5.02  -4.89c   -0.0000
iter:  63 11:15:57   -11.937870c -5.12  -4.40c   -0.0000
iter:  64 11:16:18   -11.937870c -4.94  -5.12c   -0.0000
iter:  65 11:16:38   -11.937869c -3.51  -4.73c   -0.0000
iter:  66 11:16:58   -11.937870c -5.23  -4.98c   -0.0000
iter:  67 11:17:17   -11.937870c -5.10  -5.35c   -0.0000
iter:  68 11:17:39   -11.937870c -4.14  -4.92c   -0.0000
iter:  69 11:18:25   -11.937870c -4.14  -4.39c   -0.0000
iter:  70 11:18:47   -11.937870c -4.87  -5.07c   -0.0000
iter:  71 11:19:07   -11.937870c -4.37  -4.73c   -0.0000
iter:  72 11:19:28   -11.937870c -4.28  -5.28c   -0.0000
iter:  73 11:19:49   -11.937870c -4.88  -5.58c   -0.0000
iter:  74 11:20:09   -11.937870c -5.45  -5.25c   -0.0000
iter:  75 11:20:31   -11.937870c -4.87  -5.38c   -0.0000
iter:  76 11:20:53   -11.937870c -4.99  -5.24c   -0.0000
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iter: 325 13:12:36   -11.937870c -5.13  -4.27c   +0.0000
iter: 326 13:13:10   -11.937870c -6.50  -4.89c   +0.0000
iter: 327 13:13:24   -11.937870c -6.17  -5.75c   +0.0000
iter: 328 13:13:38   -11.937870c -4.79  -5.61c   +0.0000
iter: 329 13:13:53   -11.937870c -6.25  -6.36c   +0.0000
iter: 330 13:14:08   -11.937870c -6.55  -6.23c   +0.0000
iter: 331 13:14:23   -11.937870c -4.94  -5.56c   +0.0000
iter: 332 13:14:48   -11.937870c -4.08  -3.32    +0.0000
iter: 333 13:15:03   -11.937870c -4.76  -5.40c   +0.0000
iter: 334 13:15:46   -11.937870c -3.73  -4.76c   +0.0000
iter: 335 13:16:10   -11.937870c -5.76  -3.39    +0.0000
iter: 336 13:16:25   -11.937870c -5.07  -5.35c   +0.0000
iter: 337 13:16:54   -11.937870c -3.75  -3.98    +0.0000
iter: 338 13:17:23   -11.937870c -5.15  -4.07c   +0.0000
iter: 339 13:17:53   -11.937870c -5.66  -3.48    +0.0000
iter: 340 13:18:07   -11.937870c -5.68  -5.70c   +0.0000
iter: 341 13:18:41   -11.937870c -4.09  -4.73c   +0.0000
iter: 342 13:19:10   -11.937870c -3.59  -4.31c   +0.0000
iter: 343 13:19:24   -11.937870c -5.56  -5.15c   +0.0000
iter: 344 13:19:38   -11.937870c -5.59  -5.17c   +0.0000
iter: 345 13:20:08   -11.937870c -4.84  -4.34c   +0.0000
iter: 346 13:20:37   -11.937870c -5.38  -4.26c   +0.0000
iter: 347 13:21:01   -11.937870c -4.56  -3.60    +0.0000
iter: 348 13:21:17   -11.937870c -4.11  -5.32c   +0.0000
iter: 349 13:21:45   -11.937870c -5.16  -4.02c   +0.0000
iter: 350 13:22:14   -11.937870c -3.69  -3.61    +0.0000
iter: 351 13:22:48   -11.937870c -5.56  -4.64c   +0.0000
iter: 352 13:23:03   -11.937870c -5.58  -5.70c   +0.0000
iter: 353 13:23:18   -11.937870c -5.86  -5.90c   +0.0000
iter: 354 13:23:32   -11.937870c -5.78  -5.38c   +0.0000
iter: 355 13:24:11   -11.937870c -4.10  -4.35c   +0.0000
iter: 356 13:24:49   -11.937870c -4.68  -4.87c   +0.0000
iter: 357 13:25:18   -11.937870c -3.76  -3.96    +0.0000
iter: 358 13:25:48   -11.937870c -5.26  -4.19c   +0.0000
iter: 359 13:26:02   -11.937870c -5.99  -5.56c   +0.0000
iter: 360 13:26:46   -11.937868c -3.09  -4.01c   +0.0000
iter: 361 13:27:30   -11.937870c -4.98  -4.86c   +0.0000
iter: 362 13:27:59   -11.937870c -4.98  -4.27c   +0.0000
iter: 363 13:28:27   -11.937870c -4.17  -3.89    +0.0000
iter: 364 13:28:41   -11.937870c -6.10  -5.56c   +0.0000
iter: 365 13:28:56   -11.937870c -5.46  -5.28c   +0.0000
iter: 366 13:29:25   -11.937869c -3.30  -4.34c   +0.0000
iter: 367 13:29:40   -11.937870c -3.81  -5.22c   +0.0000
iter: 368 13:30:19   -11.937870c -4.70  -4.96c   +0.0000
iter: 369 13:30:34   -11.937870c -4.41  -5.35c   +0.0000
iter: 370 13:30:48   -11.937870c -5.76  -5.43c   +0.0000
iter: 371 13:31:17   -11.937870c -4.57  -4.03c   +0.0000
iter: 372 13:31:45   -11.937870c -5.42  -3.75    -0.0000
iter: 373 13:31:59   -11.937870c -5.29  -5.00c   +0.0000
iter: 374 13:32:29   -11.937870c -5.26  -4.22c   -0.0000
iter: 375 13:32:57   -11.937870c -4.38  -3.60    +0.0000
iter: 376 13:33:12   -11.937870c -3.56  -5.26c   +0.0000
iter: 377 13:33:27   -11.937870c -6.08  -5.46c   +0.0000
iter: 378 13:33:41   -11.937870c -6.66  -5.87c   +0.0000
iter: 379 13:34:38   -11.928729  +0.54  -4.54c   +0.0000
iter: 380 13:35:26   -11.937870  -4.22  -4.09c   +0.0000
iter: 381 13:36:06   -11.937870  -4.04  -4.98c   +0.0000
iter: 382 13:36:35   -11.937870c -6.00  -4.45c   +0.0000
iter: 383 13:37:05   -11.937870c -5.59  -4.28c   +0.0000
iter: 384 13:37:34   -11.937870c -6.17  -4.38c   +0.0000
iter: 385 13:38:03   -11.937870c -5.26  -4.02c   +0.0000
iter: 386 13:38:18   -11.937870c -4.65  -5.40c   +0.0000
iter: 387 13:38:46   -11.937870c -4.54  -3.39    -0.0000
iter: 388 13:39:00   -11.937870c -5.61  -5.27c   +0.0000
iter: 389 13:39:29   -11.937870c -4.23  -4.56c   -0.0000
iter: 390 13:39:59   -11.937870c -7.25  -3.85    -0.0000
iter: 391 13:40:14   -11.937870c -7.26  -5.24c   -0.0000
iter: 392 13:40:44   -11.937870c -5.01  -3.69    -0.0000
iter: 393 13:41:12   -11.937870c -4.34  -4.02c   -0.0000
iter: 394 13:41:41   -11.937867c -2.95  -3.67    -0.0000
iter: 395 13:41:56   -11.937870c -6.96  -5.30c   -0.0000
iter: 396 13:42:11   -11.937870c -6.46  -5.57c   -0.0000
iter: 397 13:42:55   -11.937870c -3.85  -4.32c   -0.0000
iter: 398 13:43:38   -11.937870c -4.57  -4.91c   -0.0000
iter: 399 13:44:06   -11.937870c -3.52  -3.55    -0.0000
iter: 400 13:44:20   -11.937870c -4.86  -5.37c   -0.0000
iter: 401 13:44:49   -11.937870c -5.96  -4.06c   -0.0000
iter: 402 13:45:14   -11.937870c -6.43  -3.57    -0.0000
iter: 403 13:46:02   -11.937860c -3.29  -4.19c   -0.0000
iter: 404 13:46:54   -11.937870c -6.14  -4.40c   -0.0000
iter: 405 13:47:24   -11.937870c -5.32  -4.36c   -0.0000
iter: 406 13:47:38   -11.937870c -4.48  -5.29c   -0.0000
iter: 407 13:47:53   -11.937870c -6.19  -5.61c   -0.0000
iter: 408 13:48:07   -11.937870c -7.93c -6.22c   -0.0000

Occupied states converged after 1311 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  13:48:13  -12.210607     3.3e+00
iter:   2  13:48:20  -12.420877     9.1e+00
iter:   3  13:48:28  -12.547535     1.8e+01
iter:   4  13:48:35  -12.615145     1.1e+01
iter:   5  13:48:43  -12.638554     9.3e+00
iter:   6  13:48:51  -12.621393     6.7e+00
iter:   7  13:48:58  -12.561808     1.1e+02
iter:   8  13:49:05  -12.520601     1.7e+02
iter:   9  13:49:12  -12.566993     9.6e+00
iter:  10  13:49:20  -12.563683     1.2e+01
iter:  11  13:49:27  -12.496962     2.2e+02
iter:  12  13:49:35  -12.591776     2.1e+01
iter:  13  13:49:42  -12.499573     3.6e+02
iter:  14  13:49:50  -12.626907     7.5e+01
iter:  15  13:49:57  -12.526255     4.1e+02
iter:  16  13:50:04  -12.604536     2.0e+02
iter:  17  13:50:12  -12.668351     2.0e+01
iter:  18  13:50:19  -12.638119     9.1e+01
iter:  19  13:50:26  -12.479711     5.6e+02
iter:  20  13:50:34  -12.684132     7.5e+00
iter:  21  13:50:41  -12.677471     3.5e+01
iter:  22  13:50:49  -12.687561     1.2e+01
iter:  23  13:50:56  -12.678067     3.5e+01
iter:  24  13:51:03  -12.648678     1.1e+02
iter:  25  13:51:11  -12.681410     1.9e+01
iter:  26  13:51:18  -12.686299     1.3e+01
iter:  27  13:51:25  -12.684807     1.9e+01
iter:  28  13:51:32  -12.649067     1.3e+02
iter:  29  13:51:39  -12.436069     6.9e+02
iter:  30  13:51:46  -12.665525     5.3e+01
iter:  31  13:51:54  -12.684089     5.7e+00
iter:  32  13:52:01  -12.670128     4.1e+01
iter:  33  13:52:09  -12.520056     4.7e+02
iter:  34  13:52:17  -12.684711     1.1e+01
iter:  35  13:52:24  -12.688814     5.0e+00
iter:  36  13:52:32  -12.689293     5.9e+00
iter:  37  13:52:39  -12.690747     6.7e-01
iter:  38  13:52:46  -12.655294     9.1e+01
iter:  39  13:52:54  -12.688061     4.2e+00
iter:  40  13:53:02  -12.688575     5.1e+00
iter:  41  13:53:09  -12.689258     4.3e+00
iter:  42  13:53:17  -12.685496     1.4e+01
iter:  43  13:53:24  -12.689690     1.8e+00
iter:  44  13:53:32  -12.689968     9.2e-01
iter:  45  13:53:39  -12.689544     1.3e+00
iter:  46  13:53:47  -12.688689     2.6e+00
iter:  47  13:53:54  -12.642008     1.3e+02
iter:  48  13:54:02  -12.688079     3.3e+00
iter:  49  13:54:10  -12.689392     5.4e-02
iter:  50  13:54:17  -12.685642     1.0e+01
iter:  51  13:54:25  -12.682446     1.7e+01
iter:  52  13:54:32  -12.686725     1.4e+00
iter:  53  13:54:39  -12.686353     2.2e+00
iter:  54  13:54:47  -12.687554     2.4e-01
iter:  55  13:54:54  -12.687771     3.0e-01
iter:  56  13:55:01  -12.687915     3.7e-01
iter:  57  13:55:09  -12.687445     2.7e+00
iter:  58  13:55:17  -12.686236     5.5e+00
iter:  59  13:55:25  -12.688315     7.8e-02
iter:  60  13:55:32  -12.688352     2.4e-01
iter:  61  13:55:39  -12.688210     6.3e-01
iter:  62  13:55:47  -12.687056     3.5e+00
iter:  63  13:55:55  -12.688100     3.6e-01
iter:  64  13:56:02  -12.688215     3.8e-02
iter:  65  13:56:10  -12.688092     3.0e-01
iter:  66  13:56:17  -12.688002     5.1e-01
iter:  67  13:56:25  -12.686885     3.2e+00
iter:  68  13:56:33  -12.687992     1.1e-01
iter:  69  13:56:40  -12.688070     2.4e-02
iter:  70  13:56:48  -12.688015     1.5e-01
iter:  71  13:56:55  -12.687918     1.2e-01
iter:  72  13:57:03  -12.686999     2.6e+00
iter:  73  13:57:10  -12.687795     1.5e-01
iter:  74  13:57:17  -12.687947     3.8e-02
iter:  75  13:57:24  -12.687999     1.0e-01
iter:  76  13:57:32  -12.687928     5.4e-01
iter:  77  13:57:39  -12.688054     9.5e-02
iter:  78  13:57:46  -12.688093     1.9e-02
iter:  79  13:57:54  -12.688067     1.7e-02
iter:  80  13:58:01  -12.687049     2.8e+00
iter:  81  13:58:09  -12.687979     1.3e-01
iter:  82  13:58:16  -12.688040     4.7e-03
iter:  83  13:58:23  -12.688005     7.8e-02
iter:  84  13:58:31  -12.687976     1.0e-01
iter:  85  13:58:38  -12.687722     4.5e-01
iter:  86  13:58:45  -12.687908     1.5e-02
iter:  87  13:58:52  -12.687936     5.0e-03
iter:  88  13:59:00  -12.687935     1.0e-02
iter:  89  13:59:07  -12.687827     3.7e-01
iter:  90  13:59:15  -12.687882     2.9e-02
iter:  91  13:59:22  -12.687904     2.6e-02
iter:  92  13:59:29  -12.687622     6.8e-01
iter:  93  13:59:37  -12.687541     1.0e+00
iter:  94  13:59:44  -12.687905     1.1e-01
iter:  95  13:59:52  -12.687957     2.6e-02
iter:  96  13:59:59  -12.687926     9.7e-02
iter:  97  14:00:06  -12.687872     1.3e-01
iter:  98  14:00:13  -12.687835     6.0e-02
iter:  99  14:00:20  -12.687816     1.9e-02
iter: 100  14:00:28  -12.687744     5.4e-02
iter: 101  14:00:36  -12.687647     2.1e-01
iter: 102  14:00:43  -12.687600     2.3e-01
iter: 103  14:00:50  -12.687331     7.9e-01
iter: 104  14:00:58  -12.687346     6.0e-01
iter: 105  14:01:05  -12.687430     3.9e-01
iter: 106  14:01:13  -12.685390     5.8e+00
iter: 107  14:01:21  -12.687408     3.5e-01
iter: 108  14:01:28  -12.687578     2.5e-02
iter: 109  14:01:36  -12.687555     1.5e-01
iter: 110  14:01:43  -12.686369     3.5e+00
iter: 111  14:01:51  -12.687294     7.8e-01
iter: 112  14:01:58  -12.687515     7.8e-02
iter: 113  14:02:06  -12.687359     3.7e-01
iter: 114  14:02:13  -12.686837     1.5e+00
iter: 115  14:02:21  -12.686210     2.2e+00
iter: 116  14:02:28  -12.687026     3.6e-02
iter: 117  14:02:36  -12.687030     1.5e-01
iter: 118  14:02:43  -12.686987     1.0e-01
iter: 119  14:02:50  -12.682054     1.3e+01
iter: 120  14:02:58  -12.686580     7.1e-01
iter: 121  14:03:04  -12.686803     9.6e-02
iter: 122  14:03:12  -12.686393     9.8e-01
iter: 123  14:03:19  -12.685988     1.7e+00
iter: 124  14:03:26  -12.686242     3.5e-01
iter: 125  14:03:34  -12.686406     3.6e-02
iter: 126  14:03:41  -12.686419     6.9e-02
iter: 127  14:03:49  -12.686364     5.9e-02
iter: 128  14:03:56  -12.685467     2.1e+00
iter: 129  14:04:04  -12.685996     4.2e-02
iter: 130  14:04:11  -12.685893     2.1e-01
iter: 131  14:04:18  -12.685203     1.1e+00
iter: 132  14:04:26  -12.685275     6.7e-01
iter: 133  14:04:34  -12.685453     2.9e-01
iter: 134  14:04:41  -12.685218     4.9e-01
iter: 135  14:04:48  -12.684768     1.4e+00
iter: 136  14:04:56  -12.684950     5.7e-01
iter: 137  14:05:03  -12.684353     4.8e-01
iter: 138  14:05:11  -12.684183     3.1e-01
iter: 139  14:05:18  -12.683761     2.1e-01
iter: 140  14:05:26  -12.683168     1.0e+00
iter: 141  14:05:33  -12.683131     3.5e-01
iter: 142  14:05:41  -12.681857     2.7e+00
iter: 143  14:05:48  -12.682567     1.2e-01
iter: 144  14:05:55  -12.682206     1.0e+00
iter: 145  14:06:02  -12.681062     3.0e+00
iter: 146  14:06:10  -12.682266     1.8e-01
iter: 147  14:06:17  -12.682394     3.9e-02
iter: 148  14:06:25  -12.682223     2.3e-01
iter: 149  14:06:32  -12.681799     6.6e-01
iter: 150  14:06:40  -12.677426     9.3e+00
iter: 151  14:06:47  -12.680325     2.8e-01
iter: 152  14:06:54  -12.679368     2.3e+00
iter: 153  14:07:02  -12.677516     3.9e+00
iter: 154  14:07:09  -12.653262     6.2e+01
iter: 155  14:07:17  -12.668210     1.1e+01
iter: 156  14:07:25  -12.668261     5.4e+00
iter: 157  14:07:32  -12.662415     1.1e+01
iter: 158  14:07:40  -12.615881     1.4e+02
iter: 159  14:07:47  -12.659183     1.6e+01
iter: 160  14:07:55  -12.661875     1.0e+01
iter: 161  14:08:02  -12.655202     2.9e+01
iter: 162  14:08:10  -12.658562     1.2e+01
iter: 163  14:08:18  -12.653226     1.2e+01
iter: 164  14:08:26  -12.654514     4.2e+00
iter: 165  14:08:33  -12.651421     5.6e+00
iter: 166  14:08:41  -12.612328     1.0e+02
iter: 167  14:08:49  -12.649851     4.5e+00
iter: 168  14:08:56  -12.652041     1.8e-01
iter: 169  14:09:04  -12.651750     6.6e-01
iter: 170  14:09:12  -12.647520     1.1e+01
iter: 171  14:09:19  -12.650594     9.8e-01
iter: 172  14:09:27  -12.650522     1.1e-01
iter: 173  14:09:35  -12.649542     6.9e-01
iter: 174  14:09:43  -12.648123     1.4e+00
iter: 175  14:09:51  -12.638506     1.9e+01
iter: 176  14:09:59  -12.645261     5.7e-01
iter: 177  14:10:06  -12.645728     6.5e-02
iter: 178  14:10:13  -12.645301     1.6e-01
iter: 179  14:10:20  -12.644477     1.5e-01
iter: 180  14:10:28  -12.641695     2.5e+00
iter: 181  14:10:35  -12.642126     8.4e-02
iter: 182  14:10:42  -12.642015     1.1e-02
iter: 183  14:10:50  -12.641525     5.2e-02
iter: 184  14:10:58  -12.639785     2.8e+00
iter: 185  14:11:05  -12.640233     2.5e-01
iter: 186  14:11:13  -12.640067     4.1e-02
iter: 187  14:11:21  -12.639748     1.3e-01
iter: 188  14:11:28  -12.638433     2.2e+00
iter: 189  14:11:35  -12.639056     2.3e-01
iter: 190  14:11:43  -12.639137     7.9e-03
iter: 191  14:11:50  -12.639011     8.1e-02
iter: 192  14:11:57  -12.638882     1.1e-01
iter: 193  14:12:05  -12.637574     2.5e+00
iter: 194  14:12:13  -12.638512     7.1e-02
iter: 195  14:12:21  -12.638556     1.1e-02
iter: 196  14:12:28  -12.638429     5.8e-02
iter: 197  14:12:36  -12.637550     1.9e+00
iter: 198  14:12:43  -12.637961     1.6e-01
iter: 199  14:12:50  -12.637876     1.9e-01
iter: 200  14:12:57  -12.637770     2.0e-02
iter: 201  14:13:05  -12.635346     6.1e+00
iter: 202  14:13:12  -12.637357     5.6e-01
iter: 203  14:13:20  -12.637477     8.4e-02
iter: 204  14:13:28  -12.637408     1.6e-01
iter: 205  14:13:35  -12.636500     2.1e+00
iter: 206  14:13:42  -12.636633     1.3e+00
iter: 207  14:13:50  -12.637085     6.7e-02
iter: 208  14:13:57  -12.637025     2.0e-01
iter: 209  14:14:05  -12.636824     4.8e-01
iter: 210  14:14:13  -12.635278     4.0e+00
iter: 211  14:14:20  -12.636284     6.0e-01
iter: 212  14:14:27  -12.636320     3.6e-01
iter: 213  14:14:35  -12.636217     4.9e-01
iter: 214  14:14:43  -12.635277     1.9e+00
iter: 215  14:14:50  -12.634057     4.1e+00
iter: 216  14:14:58  -12.635667     1.5e-01
iter: 217  14:15:06  -12.635695     4.9e-02
iter: 218  14:15:13  -12.635306     6.0e-01
iter: 219  14:15:21  -12.634923     6.8e-01
iter: 220  14:15:28  -12.630492     1.0e+01
iter: 221  14:15:36  -12.633995     1.4e-01
iter: 222  14:15:43  -12.633963     1.7e-01
iter: 223  14:15:51  -12.633110     1.0e+00
iter: 224  14:15:59  -12.632177     1.6e+00
iter: 225  14:16:05  -12.631600     1.7e-01
iter: 226  14:16:13  -12.631744     8.0e-02
iter: 227  14:16:21  -12.631609     7.2e-02
iter: 228  14:16:28  -12.631123     2.8e-01
iter: 229  14:16:35  -12.626041     1.0e+01
iter: 230  14:16:43  -12.629581     1.0e-01
iter: 231  14:16:50  -12.629411     2.6e-01
iter: 232  14:16:58  -12.628654     7.4e-01
iter: 233  14:17:06  -12.627125     1.4e+00
iter: 234  14:17:13  -12.627518     1.7e-01
iter: 235  14:17:21  -12.627354     1.4e-02
iter: 236  14:17:29  -12.626555     1.5e-01
iter: 237  14:17:36  -12.625628     1.2e-01
iter: 238  14:17:44  -12.615045     2.4e+01
iter: 239  14:17:51  -12.623295     5.6e-01
iter: 240  14:17:59  -12.623447     3.9e-02
iter: 241  14:18:07  -12.622451     5.4e-01
iter: 242  14:18:14  -12.621588     7.8e-01
iter: 243  14:18:21  -12.619058     7.1e-01
iter: 244  14:18:29  -12.619616     2.7e-02
iter: 245  14:18:36  -12.619621     1.9e-02
iter: 246  14:18:43  -12.618820     1.7e-02
iter: 247  14:18:51  -12.617069     2.0e+00
iter: 248  14:18:58  -12.616394     1.4e-01
iter: 249  14:19:06  -12.616259     5.0e-02
iter: 250  14:19:13  -12.615359     2.3e-01
iter: 251  14:19:20  -12.614646     6.3e-01
iter: 252  14:19:27  -12.614641     7.5e-02
iter: 253  14:19:35  -12.614021     3.0e-02
iter: 254  14:19:42  -12.613540     4.2e-01
iter: 255  14:19:50  -12.612908     3.0e-01
iter: 256  14:19:57  -12.611270     1.2e+00
iter: 257  14:20:04  -12.609580     1.4e-01
iter: 258  14:20:12  -12.608708     6.5e-01
iter: 259  14:20:19  -12.608461     1.7e-01
iter: 260  14:20:27  -12.608783     2.2e-02
iter: 261  14:20:34  -12.608950     8.0e-03
iter: 262  14:20:42  -12.609203     1.1e-02
iter: 263  14:20:49  -12.607885     4.0e+00
iter: 264  14:20:57  -12.609091     2.7e-01
iter: 265  14:21:05  -12.609056     3.7e-03
iter: 266  14:21:12  -12.608602     4.6e-01
iter: 267  14:21:19  -12.608252     5.9e-01
iter: 268  14:21:27  -12.607327     6.9e-01
iter: 269  14:21:34  -12.605788     2.2e+00
iter: 270  14:21:42  -12.606698     4.9e-02
iter: 271  14:21:49  -12.606663     4.3e-02
iter: 272  14:21:56  -12.606245     1.9e-01
iter: 273  14:22:03  -12.605385     1.1e+00
iter: 274  14:22:11  -12.605556     8.9e-02
iter: 275  14:22:18  -12.605488     1.2e-02
iter: 276  14:22:25  -12.605274     4.5e-02
iter: 277  14:22:33  -12.604803     5.4e-01
iter: 278  14:22:40  -12.604703     7.7e-02
iter: 279  14:22:47  -12.604636     3.6e-02
iter: 280  14:22:55  -12.604538     6.9e-02
iter: 281  14:23:03  -12.604214     3.0e-01
iter: 282  14:23:09  -12.603808     4.8e-01
iter: 283  14:23:16  -12.604068     6.4e-03
iter: 284  14:23:24  -12.604068     1.2e-02
iter: 285  14:23:31  -12.603959     5.8e-02
iter: 286  14:23:38  -12.603721     1.2e-01
iter: 287  14:23:46  -12.603649     2.9e-02
iter: 288  14:23:53  -12.603520     2.5e-03
iter: 289  14:24:00  -12.603412     2.4e-03
iter: 290  14:24:07  -12.603065     5.3e-01
iter: 291  14:24:15  -12.603235     2.7e-02
iter: 292  14:24:22  -12.603254     9.3e-04
iter: 293  14:24:30  -12.603236     2.7e-02
iter: 294  14:24:37  -12.603207     5.1e-02
iter: 295  14:24:45  -12.603116     1.5e-01
iter: 296  14:24:52  -12.603162     2.6e-03
iter: 297  14:25:00  -12.603162     2.5e-03
iter: 298  14:25:07  -12.603146     1.2e-03
iter: 299  14:25:15  -12.603040     2.3e-01
iter: 300  14:25:22  -12.603115     1.7e-02
iter: 301  14:25:29  -12.603114     1.9e-03
iter: 302  14:25:37  -12.603086     2.9e-02
iter: 303  14:25:44  -12.603060     4.0e-02
iter: 304  14:25:52  -12.603002     3.6e-02
iter: 305  14:25:59  -12.603027     7.4e-04
iter: 306  14:26:07  -12.603026     6.8e-04
iter: 307  14:26:15  -12.603008     1.9e-03
iter: 308  14:26:22  -12.602988     1.6e-03
iter: 309  14:26:30  -12.602849     2.9e-01
iter: 310  14:26:36  -12.602929     1.0e-02
iter: 311  14:26:43  -12.602929     3.1e-04

Unoccupied orbitals converged after 311 iterations

Converged after 408 iterations.

Dipole moment: (0.000001, 0.424626, 0.301421) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.391428)
   1 H  ( 0.000000,  0.000000, -0.002848)
   2 H  ( 0.000000,  0.000000,  0.002234)
   3 H  ( 0.000000,  0.000000,  0.002234)

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

Kinetic:        +17.446761
Potential:      -17.065365
External:        +0.000000
XC:             -12.569216
Entropy (-ST):   +0.000000
Local:           +0.249949
SIC:             +0.000000
--------------------------
Free energy:    -11.937870
Extrapolated:   -11.937870

Spin contamination: 0.954260 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.18380    1.00000    -27.20502    1.00000
    1    -16.32823    1.00000    -16.73937    1.00000
    2    -16.19899    1.00000    -16.42008    1.00000
    3    -10.41610    0.00000    -13.82018    1.00000
    4     -2.90498    0.00000     -2.45422    0.00000
    5     -1.61142    1.00000     -0.66312    0.00000
    6     -1.18761    0.00000     -0.26017    0.00000
    7     -0.67289    0.00000     -0.09662    0.00000
    8     -0.41696    0.00000      0.34738    0.00000
    9     -0.39889    0.00000      0.43084    0.00000
   10     -0.19445    0.00000      0.46357    0.00000
   11     -0.12218    0.00000      0.67682    0.00000
   12      0.08977    0.00000      0.73065    0.00000
   13      0.11348    0.00000      0.74513    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.412     0.412   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.884     0.006   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.196     0.196   0.0% |
 Hartree integrate/restrict:                 0.151     0.151   0.0% |
 Poisson:                                    0.662     0.057   0.0% |
  Communicate from 1D:                       0.114     0.114   0.0% |
  Communicate from 2D:                       0.102     0.102   0.0% |
  Communicate to 1D:                         0.100     0.100   0.0% |
  Communicate to 2D:                         0.087     0.087   0.0% |
  FFT 1D:                                    0.063     0.063   0.0% |
  FFT 2D:                                    0.139     0.139   0.0% |
 XC 3D grid:                                 2.843     2.843   0.0% |
 vbar:                                       0.026     0.026   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               14364.166    30.951   0.2% |
 Apply hamiltonian:                          0.905     0.905   0.0% |
 Direct Minimisation step:               14327.209   676.660   4.7% |-|
  Get Search Direction:                   6028.893  6028.893  41.9% |----------------|
  Gradient unoccupied orbitals:            312.706    70.474   0.5% |
   Apply hamiltonian:                      203.526   203.526   1.4% ||
   Orthonormalize:                          38.706     0.111   0.0% |
    calc_s_matrix:                           5.115     5.115   0.0% |
    inverse-cholesky:                       21.519    21.519   0.1% |
    projections:                             0.064     0.064   0.0% |
    rotate_psi_s:                           11.897    11.897   0.1% |
  Inner loop:                             7254.622   166.615   1.2% |
   Energy and gradients:                  1687.777    13.003   0.1% |
    Unitary gradients:                     146.436   146.436   1.0% |
    e/g grid calculations:                1528.338    13.908   0.1% |
     Apply hamiltonian:                   1514.430  1514.430  10.5% |---|
   Unitary matrix:                           0.873     0.873   0.0% |
   Update Kohn-Sham energy:               5399.357     0.103   0.0% |
    Density:                               439.741     0.082   0.0% |
     Atomic density matrices:               59.109    59.109   0.4% |
     Mix:                                  333.127   333.127   2.3% ||
     Multipole moments:                     17.890    17.890   0.1% |
     Pseudo density:                        29.533    29.491   0.2% |
      Symmetrize density:                    0.043     0.043   0.0% |
    Hamiltonian:                          4959.512     3.929   0.0% |
     Atomic:                                 0.449     0.430   0.0% |
      XC Correction:                         0.019     0.019   0.0% |
     Calculate atomic Hamiltonians:          0.516     0.516   0.0% |
     Communicate:                          175.404   175.404   1.2% |
     Hartree integrate/restrict:           169.331   169.331   1.2% |
     New Kinetic Energy:                   487.740   487.740   3.4% ||
     Poisson:                              715.143    50.228   0.3% |
      Communicate from 1D:                 120.626   120.626   0.8% |
      Communicate from 2D:                 124.912   124.912   0.9% |
      Communicate to 1D:                    93.955    93.955   0.7% |
      Communicate to 2D:                   126.075   126.075   0.9% |
      FFT 1D:                               61.175    61.175   0.4% |
      FFT 2D:                              138.172   138.172   1.0% |
     XC 3D grid:                          3393.941  3393.941  23.6% |--------|
     vbar:                                  13.060    13.060   0.1% |
  Orthonormalize:                           54.329     0.191   0.0% |
   calc_s_matrix:                            8.345     8.345   0.1% |
   inverse-cholesky:                        29.495    29.495   0.2% |
   projections:                              0.059     0.059   0.0% |
   rotate_psi_s:                            16.239    16.239   0.1% |
 Inner loop:                                 4.945     0.166   0.0% |
  Energy and gradients:                      1.015     0.006   0.0% |
   Unitary gradients:                        0.086     0.086   0.0% |
   e/g grid calculations:                    0.923     0.005   0.0% |
    Apply hamiltonian:                       0.918     0.918   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   3.764     0.000   0.0% |
   Density:                                  0.352     0.000   0.0% |
    Atomic density matrices:                 0.090     0.090   0.0% |
    Mix:                                     0.220     0.220   0.0% |
    Multipole moments:                       0.026     0.026   0.0% |
    Pseudo density:                          0.016     0.016   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.412     0.002   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.114     0.114   0.0% |
    Hartree integrate/restrict:              0.127     0.127   0.0% |
    New Kinetic Energy:                      0.302     0.302   0.0% |
    Poisson:                                 0.551     0.033   0.0% |
     Communicate from 1D:                    0.116     0.116   0.0% |
     Communicate from 2D:                    0.128     0.128   0.0% |
     Communicate to 1D:                      0.062     0.062   0.0% |
     Communicate to 2D:                      0.095     0.095   0.0% |
     FFT 1D:                                 0.034     0.034   0.0% |
     FFT 2D:                                 0.083     0.083   0.0% |
    XC 3D grid:                              2.306     2.306   0.0% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.155     0.000   0.0% |
  Orthonormalize:                            0.155     0.000   0.0% |
   calc_s_matrix:                            0.041     0.041   0.0% |
   inverse-cholesky:                         0.070     0.070   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.044     0.044   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      14.918    14.918   0.1% |
-------------------------------------------------------------------
Total:                                             14383.381 100.0%

Memory usage: 1.16 GiB
Date: Mon Aug 21 14:26:53 2023
