
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-78
Date:   Mon Oct  2 15:12:31 2023
Arch:   x86_64
Pid:    283290
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/Real/fifthext/mixed.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: 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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  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}
  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 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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: 182.00 MiB
  Calculator: 29.81 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.35 MiB
      Arrays: 8.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

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: 1e-06 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.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 239.43 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:13:52   -13.804561  -0.16  -0.79    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:   2 15:14:08   -13.084742  -0.05  -0.80    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:   3 15:14:31   -13.138867  -0.64  -3.99    -0.0000           5
iter:   4 15:14:38   -13.144172  +0.65  -3.49    +0.0000           5
iter:   5 15:14:48   -13.057434  +1.44  -3.60    +0.0000           7
iter:   6 15:14:54   -13.162693  +0.52  -3.65    +0.0000           4
iter:   7 15:15:01   -13.150628  +0.92  -4.05c   +0.0000           5
iter:   8 15:15:05   -13.181847  +0.54  -3.82    +0.0000           3
iter:   9 15:15:12   -13.187397  +0.57  -3.85    +0.0000           5
iter:  10 15:15:19   -13.169270  +0.95  -4.39c   +0.0000           5
iter:  11 15:15:23   -13.206253  -0.16  -3.75    +0.0000           3
iter:  12 15:15:30   -13.209212  -0.38  -4.38c   +0.0000           5
iter:  13 15:15:40   -13.206968c +0.05  -4.03c   -0.0000           7
iter:  14 15:15:46   -13.208162c -0.02  -3.40    -0.0000           4
iter:  15 15:15:50   -13.212445  -0.61  -3.89    -0.0000           3
iter:  16 15:15:56   -13.213275  -0.69  -3.59    -0.0000           4
iter:  17 15:16:00   -13.213485c -0.69  -3.78    -0.0000           3
iter:  18 15:16:03   -13.213507c -0.66  -3.85    -0.0000           2
iter:  19 15:16:06   -13.214179c -0.97  -3.74    -0.0000           2
iter:  20 15:16:09   -13.214609c -1.24  -4.03c   -0.0000           2
iter:  21 15:16:12   -13.214777c -1.08  -3.88    -0.0000           2
iter:  22 15:16:15   -13.214729c -0.76  -3.83    -0.0000           2
iter:  23 15:16:18   -13.215022c -1.34  -3.85    -0.0000           2
iter:  24 15:16:21   -13.215010c -1.34  -3.99    -0.0000           2
iter:  25 15:16:23   -13.214936c -1.34  -3.80    -0.0000           1
iter:  26 15:16:26   -13.214484c -1.13  -3.72    -0.0000           2
iter:  27 15:16:28   -13.214562c -1.42  -3.87    -0.0000           1
iter:  28 15:16:31   -13.214734c -1.78  -4.06c   -0.0000           2
iter:  29 15:16:33   -13.214700c -1.79  -3.89    -0.0000           1
iter:  30 15:16:36   -13.214617c -1.67  -3.89    -0.0000           2
iter:  31 15:16:37   -13.214576c -1.91  -4.04c   -0.0000           1
iter:  32 15:16:40   -13.214471c -1.80  -3.78    -0.0000           2
iter:  33 15:16:42   -13.214427c -1.72  -3.91    -0.0000           1
iter:  34 15:16:45   -13.214506c -2.05  -3.82    -0.0000           2
iter:  35 15:16:47   -13.214566c -1.99  -3.98    -0.0000           1
iter:  36 15:16:50   -13.214643c -2.04  -3.76    -0.0000           2
iter:  37 15:16:51   -13.214708c -2.13  -4.22c   -0.0000           1
iter:  38 15:16:55   -13.214736c -1.92  -3.83    -0.0000           2
iter:  39 15:16:56   -13.214729c -2.07  -4.08c   -0.0000           1
iter:  40 15:16:59   -13.214701c -2.05  -3.88    -0.0000           2
iter:  41 15:17:01   -13.214603c -1.87  -4.05c   -0.0000           1
iter:  42 15:17:03   -13.214639c -2.33  -4.68c   -0.0000           1
iter:  43 15:17:04   -13.214658c -2.65  -4.62c   -0.0000           1
iter:  44 15:17:07   -13.214645c -2.54  -3.90    -0.0000           2
iter:  45 15:17:10   -13.214589c -2.23  -3.92    -0.0000           2
iter:  46 15:17:14   -13.214576c -1.85  -3.86    -0.0000           2
iter:  47 15:17:17   -13.214590c -2.01  -3.85    -0.0000           2
iter:  48 15:17:18   -13.214679c -2.10  -4.07c   -0.0000           1
iter:  49 15:17:21   -13.214746c -2.24  -3.91    -0.0000           2
iter:  50 15:17:23   -13.214762c -2.42  -4.70c   -0.0000           1
iter:  51 15:17:25   -13.214730c -2.36  -4.59c   -0.0000           1
iter:  52 15:17:26   -13.214682c -2.86  -4.90c   -0.0000           1
iter:  53 15:17:28   -13.214664c -3.22  -4.96c   -0.0000           1
iter:  54 15:17:30   -13.214661c -3.14  -4.94c   -0.0000           1
iter:  55 15:17:32   -13.214670c -3.35  -4.99c   -0.0000           1
iter:  56 15:17:33   -13.214686c -3.07  -4.71c   -0.0000           1
iter:  57 15:17:35   -13.214689c -2.67  -4.52c   -0.0000           1
iter:  58 15:17:38   -13.214673c -2.56  -3.83    -0.0000           2
iter:  59 15:17:41   -13.214602c -2.23  -3.86    -0.0000           2
iter:  60 15:17:43   -13.214562c -2.08  -4.24c   -0.0000           1
iter:  61 15:17:44   -13.214575c -2.57  -4.76c   -0.0000           1
iter:  62 15:17:46   -13.214598c -2.69  -4.74c   -0.0000           1
iter:  63 15:17:49   -13.214617c -2.94  -3.88    -0.0000           2
iter:  64 15:17:51   -13.214659c -2.45  -4.16c   -0.0000           1
iter:  65 15:17:52   -13.214691c -2.93  -5.02c   -0.0000           1
iter:  66 15:17:54   -13.214710c -2.98  -4.88c   -0.0000           1
iter:  67 15:17:59   -13.214728c -2.92  -3.88    -0.0000           2
iter:  68 15:18:01   -13.214739c -2.39  -4.15c   -0.0000           1
iter:  69 15:18:03   -13.214723c -2.72  -5.10c   -0.0000           1
iter:  70 15:18:04   -13.214701c -3.13  -4.95c   -0.0000           1
iter:  71 15:18:07   -13.214694c -3.26  -3.89    -0.0000           2
iter:  72 15:18:10   -13.214588c -1.98  -3.77    -0.0000           2
iter:  73 15:18:12   -13.214675c -2.91  -4.19c   -0.0000           1
iter:  74 15:18:14   -13.214690c -3.10  -4.70c   -0.0000           1
iter:  75 15:18:16   -13.214701c -2.75  -4.05c   -0.0000           1
iter:  76 15:18:18   -13.214715c -2.97  -4.85c   -0.0000           1
iter:  77 15:18:20   -13.214723c -3.46  -4.94c   -0.0000           1
iter:  78 15:18:22   -13.214730c -3.62  -5.07c   -0.0000           1
iter:  79 15:18:25   -13.214726c -3.46  -3.82    -0.0000           2
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iter: 541 15:34:00   -13.214733c -4.02  -4.02c   +0.0000           2
iter: 542 15:34:04   -13.214737c -4.24  -4.35c   +0.0000           2
iter: 543 15:34:07   -13.214741c -3.81  -4.34c   +0.0000           2
iter: 544 15:34:08   -13.214739c -5.19  -5.40c   +0.0000           1
iter: 545 15:34:11   -13.214737c -4.82  -4.35c   +0.0000           2
iter: 546 15:34:13   -13.214738c -5.19  -5.57c   +0.0000           1
iter: 547 15:34:16   -13.214741c -4.40  -4.42c   +0.0000           2
iter: 548 15:34:18   -13.214739c -5.12  -5.43c   +0.0000           1
iter: 549 15:34:21   -13.214736c -4.63  -4.38c   +0.0000           2
iter: 550 15:34:22   -13.214738c -5.12  -5.49c   +0.0000           1
iter: 551 15:34:26   -13.214740c -4.49  -4.37c   +0.0000           2
iter: 552 15:34:27   -13.214738c -4.85  -5.46c   +0.0000           1
iter: 553 15:34:30   -13.214737c -4.67  -4.39c   +0.0000           2
iter: 554 15:34:32   -13.214738c -4.53  -5.52c   +0.0000           1
iter: 555 15:34:35   -13.214740c -3.87  -4.38c   +0.0000           2
iter: 556 15:34:37   -13.214739c -5.26  -5.37c   +0.0000           1
iter: 557 15:34:41   -13.214736c -4.70  -4.35c   +0.0000           2
iter: 558 15:34:43   -13.214738c -4.62  -5.49c   +0.0000           1
iter: 559 15:34:46   -13.214740c -4.38  -4.41c   +0.0000           2
iter: 560 15:34:48   -13.214739c -5.20  -5.54c   +0.0000           1
iter: 561 15:34:51   -13.214737c -4.82  -4.50c   -0.0000           2
iter: 562 15:34:53   -13.214738c -5.13  -5.64c   -0.0000           1
iter: 563 15:34:56   -13.214739c -4.50  -4.50c   -0.0000           2
iter: 564 15:34:58   -13.214738c -5.54  -5.53c   -0.0000           1
iter: 565 15:35:01   -13.214737c -4.70  -4.43c   -0.0000           2
iter: 566 15:35:02   -13.214738c -5.08  -5.56c   -0.0000           1
iter: 567 15:35:05   -13.214739c -4.68  -4.44c   -0.0000           2
iter: 568 15:35:07   -13.214738c -5.45  -5.57c   -0.0000           1
iter: 569 15:35:10   -13.214737c -4.68  -4.48c   -0.0000           2
iter: 570 15:35:12   -13.214738c -4.49  -5.63c   -0.0000           1
iter: 571 15:35:15   -13.214738c -4.28  -4.55c   -0.0000           2
iter: 572 15:35:17   -13.214738c -5.53  -5.72c   -0.0000           1
iter: 573 15:35:18   -13.214738c -5.44  -5.54c   -0.0000           1
iter: 574 15:35:22   -13.214737c -4.68  -4.44c   -0.0000           2
iter: 575 15:35:23   -13.214737c -4.93  -5.66c   -0.0000           1
iter: 576 15:35:26   -13.214739c -4.34  -4.27c   -0.0000           2
iter: 577 15:35:28   -13.214738c -4.45  -5.26c   -0.0000           1
iter: 578 15:35:31   -13.214735c -4.17  -4.09c   -0.0000           2
iter: 579 15:35:34   -13.214738c -4.57  -4.43c   -0.0000           2
iter: 580 15:35:37   -13.214740c -3.81  -4.44c   -0.0000           2
iter: 581 15:35:39   -13.214739c -5.58  -5.60c   -0.0000           1
iter: 582 15:35:41   -13.214738c -5.26  -5.47c   -0.0000           1
iter: 583 15:35:44   -13.214733c -4.07  -3.98    -0.0000           2
iter: 584 15:35:47   -13.214736c -4.51  -4.20c   -0.0000           2
iter: 585 15:35:50   -13.214744c -3.35  -4.23c   -0.0000           2
iter: 586 15:35:51   -13.214739c -4.59  -5.36c   -0.0000           1
iter: 587 15:35:54   -13.214735c -4.36  -4.24c   -0.0000           2
iter: 588 15:35:56   -13.214738c -4.94  -5.47c   -0.0000           1
iter: 589 15:35:59   -13.214745c -3.43  -4.15c   -0.0000           2
iter: 590 15:36:02   -13.214740c -4.42  -4.40c   -0.0000           2
iter: 591 15:36:05   -13.214738c -4.57  -4.50c   -0.0000           2
iter: 592 15:36:07   -13.214739c -5.58  -5.60c   -0.0000           1
iter: 593 15:36:10   -13.214743c -3.85  -4.21c   -0.0000           2
iter: 594 15:36:13   -13.214739c -4.88  -4.46c   -0.0000           2
iter: 595 15:36:15   -13.214740c -4.65  -5.38c   -0.0000           1
iter: 596 15:36:18   -13.214738c -4.33  -4.28c   -0.0000           2
iter: 597 15:36:20   -13.214738c -4.78  -5.41c   -0.0000           1
iter: 598 15:36:23   -13.214737c -3.47  -3.88    -0.0000           2
iter: 599 15:36:26   -13.214737c -4.38  -4.09c   -0.0000           2
iter: 600 15:36:29   -13.214742c -3.61  -4.22c   -0.0000           2
iter: 601 15:36:31   -13.214739c -4.74  -5.33c   -0.0000           1
iter: 602 15:36:34   -13.214738c -4.35  -4.17c   -0.0000           2
iter: 603 15:36:36   -13.214739c -4.87  -5.39c   -0.0000           1
iter: 604 15:36:39   -13.214739c -4.10  -4.19c   -0.0000           2
iter: 605 15:36:42   -13.214739c -5.04  -4.56c   -0.0000           2
iter: 606 15:36:43   -13.214739c -4.79  -5.42c   -0.0000           1
iter: 607 15:36:46   -13.214739c -4.55  -4.36c   -0.0000           2
iter: 608 15:36:48   -13.214738c -5.10  -5.45c   -0.0000           1
iter: 609 15:36:51   -13.214736c -4.09  -4.06c   -0.0000           2
iter: 610 15:36:54   -13.214738c -5.00  -4.36c   -0.0000           2
iter: 611 15:36:57   -13.214739c -4.09  -4.43c   -0.0000           2
iter: 612 15:36:59   -13.214739c -5.54  -5.49c   -0.0000           1
iter: 613 15:37:02   -13.214738c -4.92  -4.42c   -0.0000           2
iter: 614 15:37:04   -13.214738c -5.02  -5.63c   -0.0000           1
iter: 615 15:37:07   -13.214739c -4.54  -4.51c   -0.0000           2
iter: 616 15:37:08   -13.214739c -5.40  -5.55c   -0.0000           1
iter: 617 15:37:11   -13.214738c -5.08  -4.52c   -0.0000           2
iter: 618 15:37:13   -13.214739c -4.95  -5.55c   -0.0000           1
iter: 619 15:37:16   -13.214739c -4.38  -4.43c   +0.0000           2
iter: 620 15:37:18   -13.214739c -5.48  -5.36c   +0.0000           1
iter: 621 15:37:21   -13.214738c -4.56  -4.32c   +0.0000           2
iter: 622 15:37:23   -13.214738c -4.73  -5.35c   +0.0000           1
iter: 623 15:37:26   -13.214739c -4.85  -4.33c   +0.0000           2
iter: 624 15:37:27   -13.214739c -4.82  -5.40c   +0.0000           1
iter: 625 15:37:30   -13.214738c -4.38  -4.40c   +0.0000           2
iter: 626 15:37:32   -13.214738c -4.72  -5.39c   +0.0000           1
iter: 627 15:37:35   -13.214739c -4.40  -4.43c   +0.0000           2
iter: 628 15:37:37   -13.214739c -4.99  -5.45c   +0.0000           1
iter: 629 15:37:40   -13.214738c -4.80  -4.54c   +0.0000           2
iter: 630 15:37:42   -13.214739c -5.08  -5.69c   +0.0000           1
iter: 631 15:37:43   -13.214739c -5.02  -5.58c   +0.0000           1
iter: 632 15:37:45   -13.214739c -5.63  -6.22c   +0.0000           1
iter: 633 15:37:47   -13.214739c -5.23  -6.01c   +0.0000           1
iter: 634 15:37:50   -13.214737c -3.71  -4.30c   +0.0000           2
iter: 635 15:37:51   -13.214738c -4.77  -5.24c   +0.0000           1
iter: 636 15:37:55   -13.214732c -3.10  -3.86    +0.0000           2
iter: 637 15:37:58   -13.214737c -4.54  -4.07c   +0.0000           2
iter: 638 15:38:01   -13.214740c -4.22  -4.40c   +0.0000           2
iter: 639 15:38:02   -13.214738c -5.32  -5.89c   +0.0000           1
iter: 640 15:38:04   -13.214738c -5.33  -5.67c   +0.0000           1
iter: 641 15:38:07   -13.214733c -3.44  -4.00c   +0.0000           2
iter: 642 15:38:10   -13.214738c -5.05  -4.16c   +0.0000           2
iter: 643 15:38:13   -13.214739c -4.55  -4.42c   +0.0000           2
iter: 644 15:38:15   -13.214738c -4.83  -5.93c   +0.0000           1
iter: 645 15:38:17   -13.214738c -5.06  -5.68c   +0.0000           1
iter: 646 15:38:20   -13.214737c -4.14  -4.26c   +0.0000           2
iter: 647 15:38:23   -13.214738c -5.20  -4.59c   +0.0000           2
iter: 648 15:38:26   -13.214738c -4.84  -4.51c   +0.0000           2
iter: 649 15:38:27   -13.214738c -5.30  -5.83c   +0.0000           1
iter: 650 15:38:30   -13.214738c -5.67  -5.67c   +0.0000           1
iter: 651 15:38:34   -13.214738c -3.95  -4.11c   +0.0000           2
iter: 652 15:38:37   -13.214738c -5.66  -4.29c   +0.0000           2
iter: 653 15:38:40   -13.214738c -5.10  -4.48c   +0.0000           2
iter: 654 15:38:42   -13.214738c -5.52  -5.93c   +0.0000           1
iter: 655 15:38:44   -13.214738c -5.94  -5.75c   +0.0000           1
iter: 656 15:38:47   -13.214739c -5.23  -4.41c   +0.0000           2
iter: 657 15:38:49   -13.214738c -6.02c -5.40c   +0.0000           1

Occupied states converged after 911 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:38:49  -13.390719     2.0e+00
iter:   2  15:38:50  -13.440637     3.4e+00
iter:   3  15:38:50  -13.411837     2.3e+01
iter:   4  15:38:50  -13.437839     4.0e+00
iter:   5  15:38:51  -13.444338     2.3e+00
iter:   6  15:38:51  -13.443614     2.5e+00
iter:   7  15:38:52  -13.443509     4.8e+00
iter:   8  15:38:52  -13.434418     6.3e+00
iter:   9  15:38:52  -13.443606     4.1e+00
iter:  10  15:38:53  -13.451481     3.2e+00
iter:  11  15:38:53  -13.435461     3.3e+01
iter:  12  15:38:54  -13.442525     7.1e+00
iter:  13  15:38:54  -13.449782     4.4e+00
iter:  14  15:38:54  -13.454160     4.9e+00
iter:  15  15:38:55  -13.457095     5.4e+00
iter:  16  15:38:55  -13.448587     1.3e+01
iter:  17  15:38:56  -13.457201     8.2e+00
iter:  18  15:38:56  -13.467369     5.4e+00
iter:  19  15:38:56  -13.475721     5.0e+00
iter:  20  15:38:57  -13.459808     1.2e+01
iter:  21  15:38:57  -13.442993     2.4e+01
iter:  22  15:38:58  -13.416315     2.9e+01
iter:  23  15:38:58  -13.410686     3.0e+01
iter:  24  15:38:58  -13.433102     3.9e+01
iter:  25  15:38:59  -13.463807     3.4e+01
iter:  26  15:38:59  -13.517730     4.2e+01
iter:  27  15:39:00  -13.550431     7.1e+01
iter:  28  15:39:00  -13.499562     6.1e+01
iter:  29  15:39:00  -13.473924     4.5e+01
iter:  30  15:39:01  -13.541803     2.7e+01
iter:  31  15:39:01  -13.616833     1.7e+01
iter:  32  15:39:02  -13.685764     8.7e+00
iter:  33  15:39:02  -13.802364     5.2e+01
iter:  34  15:39:02  -13.908674     4.6e+01
iter:  35  15:39:03  -14.054672     3.9e+01
iter:  36  15:39:03  -14.311779     3.4e+01
iter:  37  15:39:04  -14.718868     5.7e+01
iter:  38  15:39:04  -15.106845     1.0e+02
iter:  39  15:39:04  -15.475449     1.5e+02
iter:  40  15:39:05  -15.826544     2.0e+02
iter:  41  15:39:05  -16.171876     2.4e+02
iter:  42  15:39:06  -16.508761     2.6e+02
iter:  43  15:39:06  -16.924600     2.4e+02
iter:  44  15:39:06  -17.355379     2.0e+02
iter:  45  15:39:07  -17.957603     1.6e+02
iter:  46  15:39:07  -18.448438     1.1e+02
iter:  47  15:39:08  -19.017437     8.4e+01
iter:  48  15:39:08  -19.430453     9.7e+01
iter:  49  15:39:08  -19.823816     1.1e+02
iter:  50  15:39:09  -20.120088     1.3e+02
iter:  51  15:39:09  -20.412211     1.6e+02
iter:  52  15:39:10  -20.605919     1.7e+02
iter:  53  15:39:10  -20.930910     1.1e+02
iter:  54  15:39:10  -21.147014     1.0e+02
iter:  55  15:39:11  -21.433684     8.2e+01
iter:  56  15:39:11  -21.709914     7.7e+01
iter:  57  15:39:12  -21.990511     6.0e+01
iter:  58  15:39:12  -22.269800     6.4e+01
iter:  59  15:39:12  -22.502179     5.2e+01
iter:  60  15:39:13  -22.702869     1.1e+02
iter:  61  15:39:13  -22.847353     9.3e+01
iter:  62  15:39:14  -22.947434     8.9e+01
iter:  63  15:39:14  -23.065951     9.6e+01
iter:  64  15:39:14  -23.459447     7.6e+01
iter:  65  15:39:15  -23.761319     6.9e+01
iter:  66  15:39:15  -24.083093     8.2e+01
iter:  67  15:39:16  -24.300422     7.6e+01
iter:  68  15:39:16  -24.628264     5.0e+01
iter:  69  15:39:17  -24.936044     4.7e+01
iter:  70  15:39:17  -25.246358     3.9e+01
iter:  71  15:39:18  -25.519269     4.4e+01
iter:  72  15:39:18  -25.711175     3.3e+01
iter:  73  15:39:19  -25.875358     3.7e+01
iter:  74  15:39:19  -26.020863     2.9e+01
iter:  75  15:39:20  -26.169732     3.1e+01
iter:  76  15:39:20  -26.300703     2.8e+01
iter:  77  15:39:21  -26.431766     4.0e+01
iter:  78  15:39:21  -26.522095     2.9e+01
iter:  79  15:39:22  -26.594839     3.2e+01
iter:  80  15:39:22  -26.623390     3.2e+01
iter:  81  15:39:23  -26.689368     3.5e+01
iter:  82  15:39:24  -26.750680     5.0e+01
iter:  83  15:39:24  -26.823104     2.7e+01
iter:  84  15:39:24  -26.897195     2.1e+01
iter:  85  15:39:25  -26.951913     2.3e+01
iter:  86  15:39:25  -27.079675     4.5e+01
iter:  87  15:39:26  -27.302015     3.0e+01
iter:  88  15:39:26  -27.409253     3.5e+01
iter:  89  15:39:26  -27.475555     3.0e+01
iter:  90  15:39:27  -27.627935     2.4e+01
iter:  91  15:39:27  -27.718738     2.4e+01
iter:  92  15:39:28  -28.053265     3.3e+01
iter:  93  15:39:28  -28.213007     2.3e+01
iter:  94  15:39:28  -28.223595     2.2e+01
iter:  95  15:39:29  -28.281112     2.1e+01
iter:  96  15:39:29  -28.459771     2.0e+01
iter:  97  15:39:30  -28.744050     2.3e+01
iter:  98  15:39:30  -29.082622     1.8e+01
iter:  99  15:39:30  -29.353791     1.8e+01
iter: 100  15:39:31  -29.606937     5.9e+01
iter: 101  15:39:31  -29.595893     1.6e+01
iter: 102  15:39:32  -29.613145     1.4e+01
iter: 103  15:39:32  -29.718735     1.3e+01
iter: 104  15:39:32  -29.854140     1.3e+01
iter: 105  15:39:33  -30.059745     4.0e+01
iter: 106  15:39:33  -30.016442     1.1e+01
iter: 107  15:39:34  -30.025152     1.1e+01
iter: 108  15:39:34  -30.160456     1.0e+01
iter: 109  15:39:34  -30.328884     9.7e+00
iter: 110  15:39:35  -30.483545     1.2e+01
iter: 111  15:39:35  -30.574789     9.0e+00
iter: 112  15:39:36  -30.605332     8.6e+00
iter: 113  15:39:36  -30.641809     8.5e+00
iter: 114  15:39:36  -30.694605     2.1e+01
iter: 115  15:39:37  -30.698883     8.2e+00
iter: 116  15:39:37  -30.713367     7.2e+00
iter: 117  15:39:38  -30.753384     7.5e+00
iter: 118  15:39:38  -30.811999     7.5e+00
iter: 119  15:39:38  -30.932307     6.2e+00
iter: 120  15:39:39  -31.006526     4.9e+01
iter: 121  15:39:39  -31.004859     4.7e+00
iter: 122  15:39:40  -31.008681     4.4e+00
iter: 123  15:39:40  -31.047570     4.5e+00
iter: 124  15:39:40  -31.082422     4.5e+00
iter: 125  15:39:41  -31.152877     2.0e+01
iter: 126  15:39:41  -31.159183     4.6e+00
iter: 127  15:39:42  -31.172347     4.1e+00
iter: 128  15:39:42  -31.224391     6.3e+00
iter: 129  15:39:42  -31.276321     6.3e+00
iter: 130  15:39:43  -31.333500     1.8e+01
iter: 131  15:39:43  -31.346083     5.9e+00
iter: 132  15:39:44  -31.359632     5.3e+00
iter: 133  15:39:44  -31.395723     6.2e+00
iter: 134  15:39:45  -31.426444     5.5e+00
iter: 135  15:39:45  -31.469747     7.2e+00
iter: 136  15:39:46  -31.481432     3.7e+00
iter: 137  15:39:46  -31.486320     3.3e+00
iter: 138  15:39:47  -31.507225     2.9e+00
iter: 139  15:39:47  -31.538210     3.7e+00
iter: 140  15:39:48  -31.547165     2.5e+00
iter: 141  15:39:48  -31.559333     2.4e+00
iter: 142  15:39:48  -31.570307     2.4e+00
iter: 143  15:39:49  -31.584522     4.0e+00
iter: 144  15:39:50  -31.588275     2.2e+00
iter: 145  15:39:50  -31.594679     2.0e+00
iter: 146  15:39:51  -31.608878     2.1e+00
iter: 147  15:39:51  -31.622423     2.2e+00
iter: 148  15:39:52  -31.644984     8.2e+00
iter: 149  15:39:52  -31.640559     2.2e+00
iter: 150  15:39:52  -31.642712     2.0e+00
iter: 151  15:39:53  -31.659281     1.7e+00
iter: 152  15:39:53  -31.670623     1.7e+00
iter: 153  15:39:54  -31.706597     2.8e+00
iter: 154  15:39:54  -31.706985     1.8e+00
iter: 155  15:39:55  -31.707896     1.6e+00
iter: 156  15:39:55  -31.719508     1.4e+00
iter: 157  15:39:55  -31.736526     2.8e+00
iter: 158  15:39:56  -31.737974     1.5e+00
iter: 159  15:39:56  -31.741905     1.4e+00
iter: 160  15:39:57  -31.754142     1.6e+00
iter: 161  15:39:57  -31.764671     1.6e+00
iter: 162  15:39:58  -31.783779     3.2e+00
iter: 163  15:39:58  -31.780164     1.6e+00
iter: 164  15:39:59  -31.781574     1.5e+00
iter: 165  15:39:59  -31.794094     1.3e+00
iter: 166  15:40:00  -31.803555     1.3e+00
iter: 167  15:40:00  -31.832213     2.0e+00
iter: 168  15:40:01  -31.842948     2.4e+00
iter: 169  15:40:02  -31.847282     2.1e+00
iter: 170  15:40:02  -31.855679     2.1e+00
iter: 171  15:40:03  -31.861604     1.7e+00
iter: 172  15:40:03  -31.866942     1.5e+00
iter: 173  15:40:04  -31.879350     1.4e+00
iter: 174  15:40:04  -31.886061     2.4e+00
iter: 175  15:40:04  -31.885402     1.2e+00
iter: 176  15:40:05  -31.886588     1.0e+00
iter: 177  15:40:05  -31.893283     9.3e-01
iter: 178  15:40:06  -31.898955     9.9e-01
iter: 179  15:40:06  -31.907479     2.0e+00
iter: 180  15:40:06  -31.907050     1.1e+00
iter: 181  15:40:07  -31.907822     9.3e-01
iter: 182  15:40:07  -31.912079     7.2e-01
iter: 183  15:40:08  -31.915054     7.3e-01
iter: 184  15:40:08  -31.919631     1.4e+00
iter: 185  15:40:08  -31.919804     6.6e-01
iter: 186  15:40:09  -31.920408     5.6e-01
iter: 187  15:40:09  -31.922478     5.3e-01
iter: 188  15:40:10  -31.924261     5.6e-01
iter: 189  15:40:10  -31.928774     2.0e+00
iter: 190  15:40:10  -31.929073     5.9e-01
iter: 191  15:40:11  -31.929722     4.9e-01
iter: 192  15:40:11  -31.932193     4.7e-01
iter: 193  15:40:12  -31.934074     4.9e-01
iter: 194  15:40:12  -31.936372     5.5e-01
iter: 195  15:40:12  -31.937505     4.9e-01
iter: 196  15:40:13  -31.938800     5.9e-01
iter: 197  15:40:13  -31.939657     1.2e+00
iter: 198  15:40:14  -31.939998     5.2e-01
iter: 199  15:40:14  -31.940429     4.2e-01
iter: 200  15:40:14  -31.941721     3.2e-01
iter: 201  15:40:15  -31.943054     2.9e-01
iter: 202  15:40:15  -31.944591     3.4e-01
iter: 203  15:40:16  -31.945638     3.0e-01
iter: 204  15:40:16  -31.947756     3.1e-01
iter: 205  15:40:16  -31.949486     4.4e-01
iter: 206  15:40:17  -31.950068     3.2e-01
iter: 207  15:40:17  -31.951404     2.9e-01
iter: 208  15:40:18  -31.952950     3.3e-01
iter: 209  15:40:18  -31.954408     2.8e-01
iter: 210  15:40:19  -31.959120     7.6e-01
iter: 211  15:40:19  -31.960207     1.8e+00
iter: 212  15:40:19  -31.960819     6.8e-01
iter: 213  15:40:20  -31.961282     5.8e-01
iter: 214  15:40:20  -31.963031     5.1e-01
iter: 215  15:40:21  -31.963875     5.6e-01
iter: 216  15:40:21  -31.963702     1.2e+00
iter: 217  15:40:22  -31.964460     7.4e-01
iter: 218  15:40:22  -31.965078     6.0e-01
iter: 219  15:40:23  -31.965878     5.2e-01
iter: 220  15:40:24  -31.966481     7.4e-01
iter: 221  15:40:24  -31.966264     6.3e-01
iter: 222  15:40:24  -31.965879     6.1e-01
iter: 223  15:40:25  -31.965243     5.8e-01
iter: 224  15:40:25  -31.964745     1.1e+00
iter: 225  15:40:26  -31.964615     5.3e-01
iter: 226  15:40:26  -31.965104     4.8e-01
iter: 227  15:40:26  -31.965618     5.4e-01
iter: 228  15:40:27  -31.966582     4.9e-01
iter: 229  15:40:27  -31.967578     8.2e-01
iter: 230  15:40:28  -31.968092     5.1e-01
iter: 231  15:40:28  -31.968650     4.7e-01
iter: 232  15:40:28  -31.970056     5.0e-01
iter: 233  15:40:29  -31.971465     7.5e-01
iter: 234  15:40:29  -31.971716     4.0e-01
iter: 235  15:40:30  -31.973360     4.4e-01
iter: 236  15:40:30  -31.977573     5.3e-01
iter: 237  15:40:30  -31.986267     6.9e-01
iter: 238  15:40:31  -31.989761     4.9e-01
iter: 239  15:40:31  -31.993060     3.9e-01
iter: 240  15:40:32  -31.997461     4.2e-01
iter: 241  15:40:32  -32.005913     7.0e-01
iter: 242  15:40:32  -32.010455     5.0e-01
iter: 243  15:40:33  -32.014007     4.0e-01
iter: 244  15:40:33  -32.018372     3.8e-01
iter: 245  15:40:34  -32.027616     5.5e-01
iter: 246  15:40:34  -32.031709     4.8e-01
iter: 247  15:40:34  -32.035020     4.3e-01
iter: 248  15:40:35  -32.038321     3.8e-01
iter: 249  15:40:35  -32.045887     4.3e-01
iter: 250  15:40:36  -32.049522     4.2e-01
iter: 251  15:40:36  -32.051570     4.4e-01
iter: 252  15:40:36  -32.054399     4.8e-01
iter: 253  15:40:37  -32.060513     4.0e-01
iter: 254  15:40:37  -32.069337     2.4e+00
iter: 255  15:40:38  -32.072177     4.0e-01
iter: 256  15:40:38  -32.073923     3.7e-01
iter: 257  15:40:39  -32.081122     6.6e-01
iter: 258  15:40:39  -32.087698     7.1e-01
iter: 259  15:40:40  -32.092700     1.5e+00
iter: 260  15:40:40  -32.092323     3.0e-01
iter: 261  15:40:41  -32.092852     4.3e-01
iter: 262  15:40:41  -32.096671     9.1e-01
iter: 263  15:40:41  -32.103210     7.4e-01
iter: 264  15:40:42  -32.110496     4.6e-01
iter: 265  15:40:42  -32.114107     2.9e-01
iter: 266  15:40:43  -32.123005     1.1e+00
iter: 267  15:40:43  -32.128565     1.8e+00
iter: 268  15:40:43  -32.130039     7.9e-01
iter: 269  15:40:44  -32.133106     3.2e-01
iter: 270  15:40:44  -32.134625     2.3e-01
iter: 271  15:40:45  -32.137089     2.5e-01
iter: 272  15:40:45  -32.141600     1.2e+00
iter: 273  15:40:45  -32.142472     2.1e-01
iter: 274  15:40:46  -32.143994     2.7e-01
iter: 275  15:40:46  -32.148345     5.9e-01
iter: 276  15:40:47  -32.153136     3.1e-01
iter: 277  15:40:47  -32.160695     9.0e+00
iter: 278  15:40:47  -32.161829     2.9e-01
iter: 279  15:40:48  -32.161828     2.4e-01
iter: 280  15:40:48  -32.164745     5.9e-01
iter: 281  15:40:49  -32.168353     2.3e+00
iter: 282  15:40:49  -32.170212     2.7e-01
iter: 283  15:40:49  -32.172172     1.7e-01
iter: 284  15:40:50  -32.175984     3.5e-01
iter: 285  15:40:50  -32.180315     2.2e-01
iter: 286  15:40:51  -32.188354     1.2e+01
iter: 287  15:40:51  -32.189571     3.0e-01
iter: 288  15:40:51  -32.189418     2.0e-01
iter: 289  15:40:52  -32.191425     4.8e-01
iter: 290  15:40:52  -32.194236     4.8e-01
iter: 291  15:40:53  -32.201425     3.6e-01
iter: 292  15:40:53  -32.201809     1.8e-01
iter: 293  15:40:54  -32.202785     1.4e-01
iter: 294  15:40:55  -32.206714     1.3e-01
iter: 295  15:40:55  -32.211636     2.0e+00
iter: 296  15:40:56  -32.215497     2.1e-01
iter: 297  15:40:56  -32.217906     1.9e-01
iter: 298  15:40:56  -32.221716     3.8e-01
iter: 299  15:40:57  -32.226613     3.3e-01
iter: 300  15:40:57  -32.226764     9.5e-02
iter: 301  15:40:58  -32.227130     8.2e-02
iter: 302  15:40:58  -32.228575     8.8e-02
iter: 303  15:40:58  -32.230415     1.4e-01
iter: 304  15:40:59  -32.234654     9.3e-01
iter: 305  15:40:59  -32.235559     8.0e-02
iter: 306  15:41:00  -32.236045     1.8e-01
iter: 307  15:41:00  -32.237626     2.4e-01
iter: 308  15:41:01  -32.240161     9.8e-01
iter: 309  15:41:01  -32.240526     7.7e-02
iter: 310  15:41:02  -32.240794     5.5e-02
iter: 311  15:41:02  -32.241984     9.3e-02
iter: 312  15:41:02  -32.243197     7.8e-02
iter: 313  15:41:03  -32.245453     3.0e+00
iter: 314  15:41:03  -32.246380     9.3e-02
iter: 315  15:41:04  -32.246546     1.0e-01
iter: 316  15:41:04  -32.247816     3.2e-01
iter: 317  15:41:04  -32.249714     2.1e-01
iter: 318  15:41:05  -32.251986     1.6e-01
iter: 319  15:41:05  -32.252320     6.9e-02
iter: 320  15:41:06  -32.253590     6.3e-02
iter: 321  15:41:06  -32.254926     4.0e-01
iter: 322  15:41:06  -32.256428     1.6e-01
iter: 323  15:41:07  -32.258167     1.4e-01
iter: 324  15:41:07  -32.259044     9.6e-02
iter: 325  15:41:08  -32.260401     5.8e-02
iter: 326  15:41:08  -32.262548     1.3e-01
iter: 327  15:41:08  -32.266035     3.6e-01
iter: 328  15:41:09  -32.267828     1.4e-01
iter: 329  15:41:09  -32.269261     1.2e-01
iter: 330  15:41:10  -32.271598     2.7e-01
iter: 331  15:41:10  -32.272399     7.1e-02
iter: 332  15:41:10  -32.273194     6.2e-02
iter: 333  15:41:11  -32.274503     1.5e-01

Unoccupied orbitals did not converge after 333 iterations

Converged after 657 iterations.

Dipole moment: (1.074297, 0.636938, -0.499988) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.441107)
   1 H  ( 0.000000,  0.000000,  0.011097)
   2 H  ( 0.000000,  0.000000,  0.011494)
   3 H  ( 0.000000,  0.000000, -0.000293)

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

Kinetic:        +17.214110
Potential:      -16.214281
External:        +0.000000
XC:             -14.462901
Entropy (-ST):   +0.000000
Local:           +0.248333
SIC:             +0.000000
--------------------------
Free energy:    -13.214738
Extrapolated:   -13.214738

Spin contamination: 0.977810 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.36508    1.00000    -28.49687    1.00000
    1    -17.19136    1.00000    -23.90282    0.00000
    2    -17.16429    1.00000    -22.29961    0.00000
    3    -10.60030    0.00000    -21.48459    0.00000
    4     -3.05601    0.00000    -20.71135    0.00000
    5     -1.58781    0.00000    -20.47082    0.00000
    6     -1.46364    0.00000    -19.79277    0.00000
    7     -0.92990    1.00000    -19.32720    0.00000
    8     -0.76455    0.00000    -19.01906    0.00000
    9     -0.47546    0.00000    -18.64202    0.00000
   10     -0.32072    0.00000    -18.17472    0.00000
   11     -0.12074    0.00000    -17.51438    1.00000
   12     -0.01620    0.00000    -17.43813    1.00000
   13      0.00918    0.00000    -14.73233    1.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.024     0.024   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.409     0.001   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:                                0.192     0.192   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.101     0.004   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.017     0.017   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.019     0.019   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.014     0.014   0.0% |
 XC 3D grid:                                 1.094     1.094   0.1% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1658.157     3.522   0.2% |
 Apply hamiltonian:                          0.150     0.150   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.020     0.020   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1653.002    45.486   2.6% ||
  Get Search Direction:                    242.278   242.278  14.1% |-----|
  Gradient unoccupied orbitals:             73.024    11.951   0.7% |
   Apply hamiltonian:                       55.388    55.388   3.2% ||
   Orthonormalize:                           5.685     0.131   0.0% |
    calc_s_matrix:                           1.004     1.004   0.1% |
    inverse-cholesky:                        0.723     0.723   0.0% |
    projections:                             0.090     0.090   0.0% |
    rotate_psi_s:                            3.738     3.738   0.2% |
  Inner loop:                             1280.844    37.816   2.2% ||
   Energy and gradients:                   153.545     3.469   0.2% |
    Unitary gradients:                       6.904     6.904   0.4% |
    e/g grid calculations:                 143.172     2.855   0.2% |
     Apply hamiltonian:                    140.316   140.316   8.1% |--|
   Unitary matrix:                           0.530     0.530   0.0% |
   Update Kohn-Sham energy:               1088.953     0.045   0.0% |
    Density:                                23.916     0.025   0.0% |
     Atomic density matrices:                2.451     2.451   0.1% |
     Mix:                                   18.112    18.112   1.1% |
     Multipole moments:                      0.178     0.178   0.0% |
     Pseudo density:                         3.151     3.133   0.2% |
      Symmetrize density:                    0.018     0.018   0.0% |
    Hamiltonian:                          1064.992     1.224   0.1% |
     Atomic:                                 0.202     0.199   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.323     0.323   0.0% |
     Communicate:                           83.135    83.135   4.8% |-|
     Hartree integrate/restrict:            15.699    15.699   0.9% |
     New Kinetic Energy:                     7.756     7.756   0.5% |
     Poisson:                               85.512     3.956   0.2% |
      Communicate from 1D:                  18.334    18.334   1.1% |
      Communicate from 2D:                  15.306    15.306   0.9% |
      Communicate to 1D:                    14.521    14.521   0.8% |
      Communicate to 2D:                    17.385    17.385   1.0% |
      FFT 1D:                                5.607     5.607   0.3% |
      FFT 2D:                               10.403    10.403   0.6% |
     XC 3D grid:                           869.308   869.308  50.5% |-------------------|
     vbar:                                   1.833     1.833   0.1% |
  Orthonormalize:                           11.370     0.275   0.0% |
   calc_s_matrix:                            2.037     2.037   0.1% |
   inverse-cholesky:                         1.505     1.505   0.1% |
   projections:                              0.189     0.189   0.0% |
   rotate_psi_s:                             7.364     7.364   0.4% |
 Hamiltonian:                                1.112     0.001   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:                               0.089     0.089   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.008     0.008   0.0% |
  Poisson:                                   0.089     0.005   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.015     0.015   0.0% |
   Communicate to 2D:                        0.018     0.018   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.906     0.906   0.1% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.019     0.000   0.0% |
  Orthonormalize:                            0.019     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.011     0.011   0.0% |
 Subspace diag:                              0.328     0.001   0.0% |
  calc_h_matrix:                             0.299     0.011   0.0% |
   Apply hamiltonian:                        0.289     0.289   0.0% |
  diagonalize:                               0.005     0.005   0.0% |
  rotate_psi:                                0.023     0.023   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      63.165    63.165   3.7% ||
-------------------------------------------------------------------
Total:                                              1722.757 100.0%

Memory usage: 503.96 MiB
Date: Mon Oct  2 15:41:14 2023
