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

User:   aes38@compute-16
Date:   Mon Oct  2 15:23:40 2023
Arch:   x86_64
Pid:    1138330
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/fromg/thirdext
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: 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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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 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: 191.75 MiB
  Calculator: 41.55 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.49 MiB
      Arrays: 11.23 MiB
      XC: 1.26 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 13.88 MiB
      Arrays psit_nG: 11.78 MiB
      Eigensolver: 2.10 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

Number of atoms: 4
Number of atomic orbitals: 28
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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.)

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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 240.26 MiB
  Calculator: 41.55 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 12.49 MiB
      Arrays: 11.23 MiB
      XC: 1.26 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 13.88 MiB
      Arrays psit_nG: 11.78 MiB
      Eigensolver: 2.10 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 4 x 4 x 3

Number of atoms: 4
Number of atomic orbitals: 28
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
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 *            |                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
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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         iter
                         energy  eigst   dens             inner loop
iter:   1 15:24:27   -12.141066  +0.64  -4.07c   -0.0000           8
iter:   2 15:28:06   -13.113273  +1.12  -1.56    -0.0000         101
iter:   3 15:32:13   -13.332539  +0.26  -1.62    -0.0000         101
iter:   4 15:33:00   -12.716393  +1.89  -4.26c   -0.0000          21
iter:   5 15:33:20   -12.251739  +2.17  -4.11c   -0.0000           9
iter:   6 15:33:50    -8.992098  +2.96  -4.61c   -0.0000          13
iter:   7 15:34:56    -3.389188  +2.64  -1.65    -0.0000          30
MOM has detected variational collapse, occupied orbitals have changed
iter:   8 15:36:08   -13.220008  +1.77  -4.76c   -0.0000          22
iter:   9 15:36:44   -13.672666  +1.05  -4.48c   +0.0000          16
iter:  10 15:37:20   -13.777307  +0.94  -4.47c   +0.0000          16
iter:  11 15:37:56   -13.747455  +1.61  -5.04c   +0.0000          16
iter:  12 15:38:31   -12.716222  +2.58  -3.89    +0.0000          16
iter:  13 15:39:08   -13.955358  +1.06  -5.28c   -0.0000          16
iter:  14 15:39:44   -13.995590  +1.15  -5.01c   +0.0000          16
iter:  15 15:40:04   -14.046303  +0.47  -5.31c   +0.0000           9
iter:  16 15:40:38   -14.033420  +0.99  -5.31c   +0.0000          15
iter:  17 15:41:14   -13.423438  +2.11  -5.13c   +0.0000          16
iter:  18 15:41:52   -14.071905  +0.65  -5.38c   +0.0000          17
iter:  19 15:42:28   -14.089640  +0.19  -4.82c   +0.0000          16
iter:  20 15:43:03   -14.097448  +0.08  -3.62    +0.0000          16
iter:  21 15:43:37   -13.982167  +1.59  -5.17c   +0.0000          15
iter:  22 15:44:09   -14.105286  -0.77  -5.56c   +0.0000          14
iter:  23 15:44:33   -14.106460  -0.53  -4.40c   +0.0000          11
iter:  24 15:45:05   -14.104073c +0.15  -4.74c   +0.0000          14
iter:  25 15:45:38   -14.077658  +0.90  -4.60c   +0.0000          15
iter:  26 15:46:10   -14.108630  -0.82  -4.38c   +0.0000          14
iter:  27 15:46:39   -14.109872  -1.53  -4.68c   +0.0000          13
iter:  28 15:47:06   -14.109423c -0.67  -3.43    +0.0000          12
iter:  29 15:47:24   -14.109527c -0.69  -4.88c   +0.0000           8
iter:  30 15:47:56   -14.108852c -0.48  -5.26c   +0.0000          14
iter:  31 15:48:18   -14.110623c -1.49  -5.10c   +0.0000          10
iter:  32 15:48:45   -14.110787c -1.66  -3.43    +0.0000          12
iter:  33 15:49:12   -14.110836c -1.56  -3.98    +0.0000          12
iter:  34 15:49:35   -14.110562c -1.20  -4.45c   +0.0000          10
iter:  35 15:49:49   -14.110943c -2.03  -5.04c   +0.0000           6
iter:  36 15:50:07   -14.111010c -2.25  -4.64c   +0.0000           8
iter:  37 15:50:30   -14.111043c -2.64  -4.12c   +0.0000          10
iter:  38 15:50:43   -14.110971c -1.75  -5.15c   +0.0000           6
iter:  39 15:50:55   -14.111062c -2.41  -4.41c   +0.0000           5
iter:  40 15:51:11   -14.111073c -2.60  -5.10c   +0.0000           7
iter:  41 15:51:31   -14.111064c -2.32  -4.18c   +0.0000           9
iter:  42 15:51:45   -14.111088c -2.84  -5.34c   +0.0000           6
iter:  43 15:51:57   -14.111084c -2.56  -4.24c   +0.0000           5
iter:  44 15:52:09   -14.111084c -2.36  -3.96    +0.0000           5
iter:  45 15:52:20   -14.111108c -2.88  -3.98    +0.0000           5
iter:  46 15:52:32   -14.111105c -2.69  -4.11c   +0.0000           5
iter:  47 15:52:46   -14.111099c -2.44  -5.59c   +0.0000           6
iter:  48 15:52:59   -14.111112c -2.81  -5.22c   +0.0000           6
iter:  49 15:53:13   -14.111097c -2.36  -4.92c   +0.0000           6
iter:  50 15:53:27   -14.111116c -2.78  -5.18c   -0.0000           6
iter:  51 15:53:39   -14.111126c -3.07  -4.77c   -0.0000           5
iter:  52 15:53:53   -14.111115c -2.66  -5.33c   -0.0000           6
iter:  53 15:54:06   -14.111122c -2.70  -5.27c   -0.0000           6
iter:  54 15:54:20   -14.111130c -3.17  -5.47c   -0.0000           6
iter:  55 15:54:34   -14.111127c -3.12  -4.99c   -0.0000           6
iter:  56 15:54:48   -14.111126c -2.76  -5.39c   -0.0000           6
iter:  57 15:54:59   -14.111134c -3.31  -5.11c   -0.0000           5
iter:  58 15:55:11   -14.111135c -3.45  -4.27c   -0.0000           5
iter:  59 15:55:23   -14.111136c -3.37  -4.78c   -0.0000           5
iter:  60 15:55:34   -14.111137c -3.79  -5.01c   -0.0000           5
iter:  61 15:55:46   -14.111135c -4.07  -4.24c   -0.0000           5
iter:  62 15:55:57   -14.111136c -4.11  -5.12c   -0.0000           5
iter:  63 15:56:09   -14.111135c -3.89  -4.85c   -0.0000           5
iter:  64 15:56:12   -14.111136c -4.29  -5.16c   -0.0000           1
iter:  65 15:56:15   -14.111138c -4.49  -5.25c   -0.0000           1
iter:  66 15:56:18   -14.111137c -4.56  -5.09c   -0.0000           1
iter:  67 15:56:21   -14.111137c -4.46  -5.12c   -0.0000           1
iter:  68 15:56:23   -14.111136c -4.51  -5.26c   -0.0000           1
iter:  69 15:56:26   -14.111136c -4.83  -5.41c   -0.0000           1
iter:  70 15:56:29   -14.111137c -4.80  -5.29c   -0.0000           1
iter:  71 15:56:32   -14.111136c -4.56  -5.15c   -0.0000           1
iter:  72 15:56:35   -14.111137c -4.41  -5.18c   -0.0000           1
iter:  73 15:56:38   -14.111136c -4.55  -5.28c   -0.0000           1
iter:  74 15:56:52   -14.111136c -4.57  -4.66c   -0.0000           6
iter:  75 15:56:55   -14.111136c -4.82  -5.56c   -0.0000           1
iter:  76 15:57:02   -14.111136c -4.91  -5.04c   -0.0000           3
iter:  77 15:57:05   -14.111136c -5.17  -5.58c   -0.0000           1
iter:  78 15:57:08   -14.111136c -5.08  -5.50c   -0.0000           1
iter:  79 15:57:10   -14.111136c -4.97  -5.43c   -0.0000           1
iter:  80 15:57:22   -14.111136c -4.82  -4.49c   -0.0000           5
iter:  81 15:57:25   -14.111136c -4.84  -5.31c   -0.0000           1
iter:  82 15:57:37   -14.111136c -4.36  -5.10c   -0.0000           5
iter:  83 15:57:46   -14.111136c -4.67  -5.32c   -0.0000           4
iter:  84 15:57:49   -14.111136c -4.89  -5.53c   -0.0000           1
iter:  85 15:57:56   -14.111136c -4.84  -5.12c   -0.0000           3
iter:  86 15:58:08   -14.111134c -4.17  -4.72c   +0.0000           5
iter:  87 15:58:19   -14.111135c -4.40  -5.09c   +0.0000           5
iter:  88 15:58:31   -14.111136c -4.75  -5.08c   +0.0000           5
iter:  89 15:58:45   -14.111135c -4.68  -5.15c   +0.0000           6
iter:  90 15:58:57   -14.111136c -5.07  -3.87    +0.0000           5
iter:  91 15:59:11   -14.111135c -3.93  -5.00c   +0.0000           6
iter:  92 15:59:22   -14.111136c -4.66  -5.04c   +0.0000           5
iter:  93 15:59:34   -14.111136c -5.08  -4.71c   +0.0000           5
iter:  94 15:59:54   -14.111135c -4.68  -5.34c   -0.0000           9
iter:  95 16:00:06   -14.111136c -5.50  -5.36c   -0.0000           5
iter:  96 16:00:22   -14.111135c -4.32  -5.27c   -0.0000           7
iter:  97 16:00:31   -14.111136c -5.24  -5.12c   -0.0000           4
iter:  98 16:00:43   -14.111135c -4.41  -5.07c   +0.0000           5
iter:  99 16:00:55   -14.111136c -5.08  -3.61    +0.0000           5
iter: 100 16:01:08   -14.111135c -4.20  -5.22c   +0.0000           6
iter: 101 16:01:20   -14.111136c -5.53  -5.35c   +0.0000           5
iter: 102 16:01:34   -14.111135c -4.33  -5.28c   +0.0000           6
iter: 103 16:01:46   -14.111136c -5.16  -5.24c   +0.0000           5
iter: 104 16:01:59   -14.111136c -4.53  -5.27c   +0.0000           6
iter: 105 16:02:11   -14.111136c -5.53  -5.12c   +0.0000           5
iter: 106 16:02:25   -14.111135c -4.59  -5.27c   +0.0000           6
iter: 107 16:02:43   -14.111136c -5.31  -5.20c   +0.0000           8
iter: 108 16:02:57   -14.111136c -4.49  -5.33c   +0.0000           6
iter: 109 16:03:09   -14.111136c -5.74  -4.86c   +0.0000           5
iter: 110 16:03:25   -14.111133c -3.80  -5.30c   +0.0000           7
iter: 111 16:03:41   -14.111136c -4.83  -5.55c   +0.0000           7
iter: 112 16:03:53   -14.111136c -5.04  -5.13c   +0.0000           5
iter: 113 16:04:05   -14.111136c -4.79  -3.78    -0.0000           5
iter: 114 16:04:19   -14.111135c -4.21  -5.31c   -0.0000           6
iter: 115 16:04:30   -14.111136c -4.87  -4.89c   -0.0000           5
iter: 116 16:04:48   -14.111123c -3.15  -5.02c   -0.0000           8
iter: 117 16:05:06   -14.111136c -4.89  -5.14c   -0.0000           8
iter: 118 16:05:18   -14.111136c -5.23  -5.01c   -0.0000           5
iter: 119 16:05:34   -14.111136c -4.34  -5.47c   -0.0000           7
iter: 120 16:05:46   -14.111136c -5.38  -4.66c   -0.0000           5
iter: 121 16:06:24   -14.097953  -0.01  -5.37c   -0.0000          17
iter: 122 16:06:59   -14.111135  -4.49  -3.89    -0.0000          16
iter: 123 16:07:11   -14.111136  -4.94  -4.92c   -0.0000           5
iter: 124 16:07:27   -14.111136c -4.21  -5.26c   -0.0000           7
iter: 125 16:07:38   -14.111136c -5.05  -4.57c   -0.0000           5
iter: 126 16:08:03   -14.111118c -2.96  -5.00c   -0.0000          11
iter: 127 16:08:28   -14.111135c -4.43  -5.12c   -0.0000          11
iter: 128 16:08:44   -14.111136c -5.53  -5.52c   -0.0000           7
iter: 129 16:08:47   -14.111136c -5.83  -5.58c   -0.0000           1
iter: 130 16:08:58   -14.111136c -5.14  -5.27c   -0.0000           5
iter: 131 16:09:17   -14.111135c -4.05  -5.56c   -0.0000           8
iter: 132 16:09:37   -14.111136c -4.78  -4.51c   -0.0000           9
iter: 133 16:09:55   -14.111136c -4.23  -5.32c   -0.0000           8
iter: 134 16:10:07   -14.111136c -5.27  -3.96    -0.0000           5
iter: 135 16:10:40   -14.111064c -2.27  -4.80c   -0.0000          15
iter: 136 16:11:13   -14.111136c -4.54  -4.75c   -0.0000          15
iter: 137 16:11:25   -14.111135c -4.17  -4.12c   -0.0000           5
iter: 138 16:11:37   -14.111136c -5.07  -5.17c   -0.0000           5
iter: 139 16:11:50   -14.111136c -4.76  -5.43c   -0.0000           6
iter: 140 16:12:06   -14.111136c -5.06  -5.32c   -0.0000           7
iter: 141 16:12:09   -14.111136c -4.99  -5.41c   -0.0000           1
iter: 142 16:12:21   -14.111136c -5.17  -4.99c   -0.0000           5
iter: 143 16:12:43   -14.111131c -3.52  -4.28c   -0.0000          10
iter: 144 16:13:06   -14.111135c -4.50  -4.81c   -0.0000          10
iter: 145 16:13:17   -14.111136c -5.32  -3.65    -0.0000           5
iter: 146 16:13:42   -14.111126c -2.81  -5.20c   -0.0000          11
iter: 147 16:14:05   -14.111136c -5.22  -4.62c   -0.0000          10
iter: 148 16:14:16   -14.111136c -6.17c -4.63c   -0.0000           5

Occupied states converged after 1032 e/g evaluations
Unoccupied states are not converged.

Converged after 148 iterations.

Dipole moment: (-0.000192, -0.222416, 0.295909) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.401713)
   1 H  ( 0.000000,  0.000000,  0.002794)
   2 H  ( 0.000000,  0.000000, -0.001395)
   3 H  ( 0.000000,  0.000000, -0.001396)

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

Kinetic:        +17.464065
Potential:      -17.071461
External:        +0.000000
XC:             -14.753145
Entropy (-ST):   +0.000000
Local:           +0.249404
SIC:             +0.000000
--------------------------
Free energy:    -14.111136
Extrapolated:   -14.111136

Spin contamination: 0.963981 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.87127    1.00000    -27.97203    1.00000
    1    -16.72796    1.00000    -17.12619    1.00000
    2    -16.61810    1.00000    -16.81856    1.00000
    3    -10.11815    0.00000    -14.23792    1.00000
    4     -1.98497    0.00000     -1.30590    0.00000
    5     -1.57691    1.00000      0.59370    0.00000
    6      1.04655    0.00000      0.83504    0.00000
    7      6.82869    0.00000      6.42620    0.00000
    8     10.50999    0.00000      6.43520    0.00000
    9     10.76237    0.00000      8.72014    0.00000
   10     14.54030    0.00000     10.15867    0.00000
   11     15.14959    0.00000     14.56254    0.00000
   12     15.96226    0.00000     14.61051    0.00000
   13     21.04963    0.00000     15.55600    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.043     0.043   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.966     0.003   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.255     0.255   0.0% |
 Hartree integrate/restrict:                 0.033     0.033   0.0% |
 Poisson:                                    0.182     0.007   0.0% |
  Communicate from 1D:                       0.035     0.035   0.0% |
  Communicate from 2D:                       0.056     0.056   0.0% |
  Communicate to 1D:                         0.025     0.025   0.0% |
  Communicate to 2D:                         0.033     0.033   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.018     0.018   0.0% |
 XC 3D grid:                                 1.486     1.486   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3030.460     1.017   0.0% |
 Apply hamiltonian:                          0.218     0.218   0.0% |
 Density:                                    0.040     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.034     0.034   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                3026.745    16.427   0.5% |
  Get Search Direction:                     72.150    72.150   2.4% ||
  Inner loop:                             2933.613    51.060   1.7% ||
   Energy and gradients:                   312.579     9.823   0.3% |
    Unitary gradients:                      13.063    13.063   0.4% |
    e/g grid calculations:                 289.693     9.459   0.3% |
     Apply hamiltonian:                    280.234   280.234   9.2% |---|
   Unitary matrix:                           0.633     0.633   0.0% |
   Update Kohn-Sham energy:               2569.340     0.053   0.0% |
    Density:                                54.576     0.032   0.0% |
     Atomic density matrices:                3.837     3.837   0.1% |
     Mix:                                   44.503    44.503   1.5% ||
     Multipole moments:                      0.205     0.205   0.0% |
     Pseudo density:                         5.999     5.965   0.2% |
      Symmetrize density:                    0.034     0.034   0.0% |
    Hamiltonian:                          2514.711     3.148   0.1% |
     Atomic:                                 0.412     0.406   0.0% |
      XC Correction:                         0.006     0.006   0.0% |
     Calculate atomic Hamiltonians:          0.456     0.456   0.0% |
     Communicate:                          161.121   161.121   5.3% |-|
     Hartree integrate/restrict:            49.736    49.736   1.6% ||
     New Kinetic Energy:                    16.181    16.181   0.5% |
     Poisson:                              248.868     8.209   0.3% |
      Communicate from 1D:                  60.812    60.812   2.0% ||
      Communicate from 2D:                  58.902    58.902   1.9% ||
      Communicate to 1D:                    35.366    35.366   1.2% |
      Communicate to 2D:                    50.218    50.218   1.7% ||
      FFT 1D:                               13.708    13.708   0.5% |
      FFT 2D:                               21.654    21.654   0.7% |
     XC 3D grid:                          2029.529  2029.529  66.7% |--------------------------|
     vbar:                                   5.259     5.259   0.2% |
  Orthonormalize:                            4.555     0.061   0.0% |
   calc_s_matrix:                            0.704     0.704   0.0% |
   inverse-cholesky:                         0.590     0.590   0.0% |
   projections:                              0.037     0.037   0.0% |
   rotate_psi_s:                             3.162     3.162   0.1% |
 Hamiltonian:                                1.920     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:                               0.119     0.119   0.0% |
  Hartree integrate/restrict:                0.053     0.053   0.0% |
  New Kinetic Energy:                        0.012     0.012   0.0% |
  Poisson:                                   0.216     0.007   0.0% |
   Communicate from 1D:                      0.066     0.066   0.0% |
   Communicate from 2D:                      0.056     0.056   0.0% |
   Communicate to 1D:                        0.026     0.026   0.0% |
   Communicate to 2D:                        0.035     0.035   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.016     0.016   0.0% |
  XC 3D grid:                                1.513     1.513   0.0% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.033     0.000   0.0% |
  Orthonormalize:                            0.033     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.022     0.022   0.0% |
 Subspace diag:                              0.487     0.001   0.0% |
  calc_h_matrix:                             0.438     0.015   0.0% |
   Apply hamiltonian:                        0.422     0.422   0.0% |
  diagonalize:                               0.004     0.004   0.0% |
  rotate_psi:                                0.045     0.045   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.246     8.246   0.3% |
-------------------------------------------------------------------
Total:                                              3040.716 100.0%

Memory usage: 570.65 MiB
Date: Mon Oct  2 16:14:20 2023
