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

User:   aes38@compute-37
Date:   Thu Aug 24 14:56:49 2023
Arch:   x86_64
Pid:    588117
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/fd/fourthext
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: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 328.39 MiB
  Calculator: 163.61 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: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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:
  convergence: {eigenstates: 1e-06}
  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: 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: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 928.45 MiB
  Calculator: 163.61 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: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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 14:57:30   -10.686691  +0.56  -4.59c   -0.0000
iter:   2 14:57:47   -11.017259  +0.68  -3.56    -0.0000
iter:   3 14:58:12   -11.085713  +1.36  -4.17c   -0.0000
iter:   4 14:58:40   -10.821008  +2.18  -4.62c   +0.0000
iter:   5 14:59:02   -11.169045  +1.90  -4.83c   +0.0000
iter:   6 14:59:28   -11.392824  +0.93  -4.81c   +0.0000
iter:   7 14:59:51   -11.420780  +0.75  -4.17c   +0.0000
iter:   8 15:00:14   -11.387727  +1.39  -4.47c   +0.0000
iter:   9 15:00:36   -11.237045  +1.90  -4.74c   +0.0000
iter:  10 15:00:58   -11.461918  +0.30  -4.56c   +0.0000
iter:  11 15:01:22   -11.468788  +0.02  -4.65c   +0.0000
iter:  12 15:01:42   -11.465681  +0.51  -4.01c   +0.0000
iter:  13 15:02:00   -11.420260  +1.29  -3.84    -0.0000
iter:  14 15:02:17   -11.477332  -0.83  -4.79c   -0.0000
iter:  15 15:02:32   -11.478045  -1.25  -4.59c   -0.0000
iter:  16 15:02:48   -11.477355c -0.34  -4.57c   -0.0000
iter:  17 15:03:03   -11.471748  +0.40  -4.59c   -0.0000
iter:  18 15:03:18   -11.478620  -1.00  -4.66c   -0.0000
iter:  19 15:03:29   -11.478991  -2.18  -4.64c   -0.0000
iter:  20 15:03:44   -11.478955c -1.39  -4.70c   -0.0000
iter:  21 15:03:59   -11.478698c -0.85  -4.62c   -0.0000
iter:  22 15:04:12   -11.478915c -1.12  -4.46c   -0.0000
iter:  23 15:04:24   -11.479130c -2.54  -4.55c   -0.0000
iter:  24 15:04:37   -11.479143c -2.70  -4.63c   -0.0000
iter:  25 15:04:50   -11.479128c -1.95  -4.51c   -0.0000
iter:  26 15:05:02   -11.478974c -1.19  -4.27c   -0.0000
iter:  27 15:05:15   -11.479151c -2.34  -4.89c   -0.0000
iter:  28 15:05:26   -11.479167c -3.23  -4.29c   -0.0000
iter:  29 15:05:39   -11.479166c -2.75  -4.52c   -0.0000
iter:  30 15:05:51   -11.479117c -1.69  -4.17c   -0.0000
iter:  31 15:05:56   -11.479172c -3.49  -4.55c   -0.0000
iter:  32 15:06:00   -11.479173c -4.89  -4.87c   -0.0000
iter:  33 15:06:05   -11.479173c -3.78  -4.76c   -0.0000
iter:  34 15:06:10   -11.479172c -3.20  -4.63c   -0.0000
iter:  35 15:06:16   -11.479173c -3.50  -4.69c   -0.0000
iter:  36 15:06:21   -11.479174c -4.86  -5.27c   -0.0000
iter:  37 15:06:26   -11.479174c -4.95  -5.57c   -0.0000
iter:  38 15:06:32   -11.479174c -4.74  -5.08c   -0.0000
iter:  39 15:06:37   -11.479174c -3.93  -5.15c   -0.0000
iter:  40 15:06:42   -11.479174c -5.25  -5.55c   -0.0000
iter:  41 15:06:46   -11.479174c -6.13c -5.74c   -0.0000

Occupied states converged after 230 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:06:48  -14.403740     5.6e+00
iter:   2  15:06:50  -14.408833     9.9e+00
iter:   3  15:06:51  -14.412568     2.9e+01
iter:   4  15:06:53  -14.412835     5.7e+01
iter:   5  15:06:55  -14.189809     6.6e+02
iter:   6  15:06:57  -14.288485     3.8e+02
iter:   7  15:06:59  -14.353908     2.3e+02
iter:   8  15:07:00  -14.089071     8.7e+02
iter:   9  15:07:02  -14.299522     3.3e+02
iter:  10  15:07:04  -14.215105     6.0e+02
iter:  11  15:07:06  -14.287482     3.7e+02
iter:  12  15:07:08  -14.381638     1.5e+02
iter:  13  15:07:10  -14.317444     3.1e+02
iter:  14  15:07:12  -14.405948     7.1e+01
iter:  15  15:07:14  -14.399125     9.1e+01
iter:  16  15:07:16  -14.390273     1.1e+02
iter:  17  15:07:18  -14.392955     9.9e+01
iter:  18  15:07:20  -14.361747     1.9e+02
iter:  19  15:07:21  -14.415825     3.5e+01
iter:  20  15:07:23  -14.222209     5.9e+02
iter:  21  15:07:25  -14.358185     1.9e+02
iter:  22  15:07:27  -14.384132     1.2e+02
iter:  23  15:07:28  -14.410138     3.6e+01
iter:  24  15:07:30  -14.403213     4.9e+01
iter:  25  15:07:32  -14.409851     3.2e+01
iter:  26  15:07:34  -14.413509     1.9e+01
iter:  27  15:07:35  -14.342205     2.1e+02
iter:  28  15:07:37  -14.417169     7.4e+00
iter:  29  15:07:39  -14.410864     2.1e+01
iter:  30  15:07:41  -14.281941     3.6e+02
iter:  31  15:07:42  -14.387585     1.9e+01
iter:  32  15:07:44  -14.392909     1.1e+01
iter:  33  15:07:46  -14.372938     8.1e+00
iter:  34  15:07:48  -14.176048     4.4e+02
iter:  35  15:07:50  -14.182620     2.3e+02
iter:  36  15:07:51  -14.122345     2.0e+02
iter:  37  15:07:53  -14.080681     1.8e+02
iter:  38  15:07:55  -13.999392     1.0e+02
iter:  39  15:07:57  -13.797155     3.1e+02
iter:  40  15:07:58  -13.709249     1.5e+02
iter:  41  15:08:00  -13.532961     1.8e+02
iter:  42  15:08:02  -13.408569     2.6e+01
iter:  43  15:08:04  -13.168034     2.5e+02
iter:  44  15:08:06  -13.037215     2.6e+01
iter:  45  15:08:07  -13.090178     3.8e+01
iter:  46  15:08:09  -13.061285     2.5e+02
iter:  47  15:08:11  -13.161173     7.6e+00
iter:  48  15:08:13  -13.137230     5.1e+01
iter:  49  15:08:14  -13.120841     1.5e+01
iter:  50  15:08:16  -12.961696     3.0e+02
iter:  51  15:08:18  -13.013397     1.5e+01
iter:  52  15:08:20  -12.963112     5.4e+01
iter:  53  15:08:22  -12.901663     4.1e+01
iter:  54  15:08:24  -12.850512     4.3e+00
iter:  55  15:08:26  -12.802294     7.6e+00
iter:  56  15:08:27  -12.457121     6.5e+02
iter:  57  15:08:29  -12.677830     2.6e+01
iter:  58  15:08:31  -12.695678     2.9e+00
iter:  59  15:08:33  -12.673181     2.5e+00
iter:  60  15:08:35  -12.613871     8.6e+00
iter:  61  15:08:37  -12.273933     4.4e+02
iter:  62  15:08:38  -12.439104     4.3e+01
iter:  63  15:08:40  -12.452786     8.2e-01
iter:  64  15:08:42  -12.367724     4.3e+00
iter:  65  15:08:44  -12.181960     5.5e+00
iter:  66  15:08:45  -11.967103     3.3e+02
iter:  67  15:08:47  -12.127019     7.7e+00
iter:  68  15:08:49  -12.130688     1.6e+00
iter:  69  15:08:51  -12.110850     2.2e+00
iter:  70  15:08:53  -12.083990     2.1e+00
iter:  71  15:08:54  -12.016552     2.1e+01
iter:  72  15:08:56  -11.998378     1.2e+00
iter:  73  15:08:58  -12.009886     1.7e-01
iter:  74  15:09:00  -12.011302     1.6e+00
iter:  75  15:09:01  -12.007758     6.2e-01
iter:  76  15:09:03  -11.996640     1.1e+00
iter:  77  15:09:05  -11.954235     2.5e+01
iter:  78  15:09:07  -11.968343     9.6e-02
iter:  79  15:09:08  -11.968951     8.9e-03
iter:  80  15:09:10  -11.962150     4.8e-01
iter:  81  15:09:12  -11.952523     1.5e+00
iter:  82  15:09:14  -11.954093     9.6e-02
iter:  83  15:09:16  -11.952460     1.1e-02
iter:  84  15:09:18  -11.945739     9.6e-02
iter:  85  15:09:19  -11.941061     6.2e-02
iter:  86  15:09:21  -11.931718     2.4e+00
iter:  87  15:09:23  -11.934272     6.7e-02
iter:  88  15:09:25  -11.934734     2.6e-03
iter:  89  15:09:27  -11.934149     1.3e-01
iter:  90  15:09:28  -11.933166     1.6e-01
iter:  91  15:09:30  -11.933505     5.1e-01
iter:  92  15:09:32  -11.933590     7.7e-02
iter:  93  15:09:34  -11.934290     3.7e-02
iter:  94  15:09:36  -11.936279     1.8e-01
iter:  95  15:09:37  -11.937345     1.2e+00
iter:  96  15:09:39  -11.937393     8.7e-02
iter:  97  15:09:41  -11.937505     1.1e-02
iter:  98  15:09:43  -11.937968     1.6e-01
iter:  99  15:09:44  -11.938462     1.6e-01
iter: 100  15:09:46  -11.939266     1.6e-01
iter: 101  15:09:48  -11.939402     2.1e-03
iter: 102  15:09:50  -11.939325     5.9e-02
iter: 103  15:09:52  -11.939237     8.8e-02
iter: 104  15:09:53  -11.939218     6.0e-02
iter: 105  15:09:55  -11.939386     1.8e-02
iter: 106  15:09:57  -11.939733     7.3e-02
iter: 107  15:09:59  -11.939798     7.3e-01
iter: 108  15:10:00  -11.940021     9.2e-02
iter: 109  15:10:02  -11.940012     2.2e-02
iter: 110  15:10:04  -11.939961     1.9e-02
iter: 111  15:10:06  -11.939032     1.9e+00
iter: 112  15:10:08  -11.939673     1.4e-01
iter: 113  15:10:10  -11.939713     5.0e-03
iter: 114  15:10:12  -11.939641     1.0e-01
iter: 115  15:10:14  -11.939630     2.1e-01
iter: 116  15:10:16  -11.939486     5.6e-01
iter: 117  15:10:18  -11.939648     9.0e-03
iter: 118  15:10:20  -11.939587     9.6e-03
iter: 119  15:10:22  -11.939250     4.9e-02
iter: 120  15:10:23  -11.938612     3.0e-01
iter: 121  15:10:25  -11.937692     4.5e-01
iter: 122  15:10:27  -11.937808     4.5e-02
iter: 123  15:10:29  -11.937699     6.3e-02
iter: 124  15:10:31  -11.937326     1.1e-01
iter: 125  15:10:32  -11.936198     1.8e+00
iter: 126  15:10:34  -11.936735     7.7e-02
iter: 127  15:10:36  -11.936732     1.8e-03
iter: 128  15:10:38  -11.936524     4.1e-02
iter: 129  15:10:39  -11.936140     1.2e-01
iter: 130  15:10:41  -11.935478     1.8e-01
iter: 131  15:10:43  -11.935631     5.3e-03
iter: 132  15:10:45  -11.935648     3.4e-03
iter: 133  15:10:47  -11.935551     1.1e-02
iter: 134  15:10:48  -11.935328     3.8e-01
iter: 135  15:10:50  -11.935377     3.1e-02
iter: 136  15:10:52  -11.935311     5.1e-03
iter: 137  15:10:54  -11.935167     2.5e-02
iter: 138  15:10:55  -11.934815     7.9e-02
iter: 139  15:10:57  -11.934505     1.4e-02
iter: 140  15:10:59  -11.934414     1.4e-03
iter: 141  15:11:01  -11.934225     1.6e-03
iter: 142  15:11:02  -11.934075     1.5e-01
iter: 143  15:11:04  -11.934065     4.6e-02
iter: 144  15:11:06  -11.934055     8.2e-03
iter: 145  15:11:08  -11.934027     8.1e-03
iter: 146  15:11:09  -11.933951     1.0e-02
iter: 147  15:11:11  -11.933769     7.9e-02
iter: 148  15:11:13  -11.933723     7.2e-03
iter: 149  15:11:15  -11.933602     6.8e-03
iter: 150  15:11:17  -11.933417     1.7e-02
iter: 151  15:11:18  -11.933137     2.2e-01
iter: 152  15:11:20  -11.933210     1.9e-02
iter: 153  15:11:22  -11.933222     1.5e-03
iter: 154  15:11:24  -11.933187     1.9e-02
iter: 155  15:11:25  -11.933118     3.6e-02
iter: 156  15:11:27  -11.932778     2.8e-01
iter: 157  15:11:29  -11.932819     5.9e-03
iter: 158  15:11:31  -11.932727     6.8e-03
iter: 159  15:11:32  -11.932312     5.2e-02
iter: 160  15:11:34  -11.931724     7.5e-02
iter: 161  15:11:36  -11.930219     4.9e-01
iter: 162  15:11:38  -11.930386     1.6e-02
iter: 163  15:11:39  -11.930281     7.3e-03
iter: 164  15:11:41  -11.929369     1.4e-01
iter: 165  15:11:43  -11.927835     2.9e-01
iter: 166  15:11:45  -11.923458     7.1e-01
iter: 167  15:11:47  -11.909375     1.2e+00
iter: 168  15:11:48  -11.894218     1.4e+00
iter: 169  15:11:50  -11.884032     1.1e+00
iter: 170  15:11:52  -11.870489     8.3e+00
iter: 171  15:11:54  -11.874860     1.9e+01
iter: 172  15:11:56  -11.869856     8.0e+00
iter: 173  15:11:58  -11.874319     1.9e+00
iter: 174  15:12:00  -11.874032     5.7e-01
iter: 175  15:12:02  -11.868203     2.1e+00
iter: 176  15:12:04  -11.853093     2.4e+01
iter: 177  15:12:05  -11.856210     2.6e+00
iter: 178  15:12:07  -11.851570     2.5e+00
iter: 179  15:12:09  -11.847291     3.6e+00
iter: 180  15:12:11  -11.831356     3.3e+01
iter: 181  15:12:13  -11.842513     2.0e+00
iter: 182  15:12:15  -11.841168     4.8e+00
iter: 183  15:12:17  -11.836600     8.9e+00
iter: 184  15:12:19  -11.740012     2.4e+02
iter: 185  15:12:21  -11.822301     7.0e+00
iter: 186  15:12:23  -11.823585     5.9e-02
iter: 187  15:12:25  -11.815790     5.8e+00
iter: 188  15:12:27  -11.806916     7.2e+00
iter: 189  15:12:29  -11.754553     1.1e+02
iter: 190  15:12:31  -11.789644     1.2e+00
iter: 191  15:12:33  -11.790112     1.9e-01
iter: 192  15:12:35  -11.785904     1.4e+00
iter: 193  15:12:37  -11.779822     8.0e+00
iter: 194  15:12:39  -11.778365     1.4e+00
iter: 195  15:12:40  -11.773403     9.9e-01
iter: 196  15:12:42  -11.768054     1.2e+00
iter: 197  15:12:44  -11.757774     1.9e+00
iter: 198  15:12:46  -11.746348     4.0e+00
iter: 199  15:12:47  -11.724725     2.1e+01
iter: 200  15:12:49  -11.731470     6.5e-01
iter: 201  15:12:51  -11.730902     6.6e-01
iter: 202  15:12:52  -11.725739     1.5e+00
iter: 203  15:12:54  -11.714031     9.0e+00
iter: 204  15:12:56  -11.716039     6.3e-01
iter: 205  15:12:58  -11.713776     2.0e-01
iter: 206  15:13:00  -11.709557     8.0e-01
iter: 207  15:13:01  -11.700826     2.1e+00
iter: 208  15:13:03  -11.663204     7.3e+01
iter: 209  15:13:05  -11.691736     7.4e-01
iter: 210  15:13:07  -11.691640     8.0e-02
iter: 211  15:13:08  -11.684471     2.6e+00
iter: 212  15:13:10  -11.679073     1.6e+00
iter: 213  15:13:12  -11.655686     2.4e+01
iter: 214  15:13:14  -11.666095     2.0e-01
iter: 215  15:13:16  -11.666162     3.0e-02
iter: 216  15:13:17  -11.661256     1.4e-01
iter: 217  15:13:19  -11.655964     3.9e+00
iter: 218  15:13:21  -11.654337     8.5e-02
iter: 219  15:13:24  -11.653939     4.2e-02
iter: 220  15:13:26  -11.652862     1.6e-01
iter: 221  15:13:28  -11.650025     1.4e+00
iter: 222  15:13:30  -11.650693     7.8e-02
iter: 223  15:13:32  -11.650419     6.8e-03
iter: 224  15:13:34  -11.649502     5.8e-02
iter: 225  15:13:36  -11.648041     4.6e-01
iter: 226  15:13:38  -11.646812     7.5e-02
iter: 227  15:13:40  -11.646248     1.1e-02
iter: 228  15:13:42  -11.645219     6.6e-02
iter: 229  15:13:44  -11.644209     6.9e-01
iter: 230  15:13:46  -11.644300     1.2e-01
iter: 231  15:13:48  -11.644185     1.5e-02
iter: 232  15:13:49  -11.643990     3.4e-02
iter: 233  15:13:51  -11.643133     3.6e-01
iter: 234  15:13:53  -11.642992     9.0e-02
iter: 235  15:13:55  -11.642897     9.6e-03
iter: 236  15:13:56  -11.642635     2.3e-02
iter: 237  15:13:58  -11.642147     4.4e-01
iter: 238  15:14:00  -11.641911     1.5e-01
iter: 239  15:14:02  -11.641888     1.1e-02
iter: 240  15:14:03  -11.641765     5.5e-02
iter: 241  15:14:05  -11.641325     6.9e-02
iter: 242  15:14:07  -11.640295     1.1e+00
iter: 243  15:14:09  -11.640906     2.5e-02
iter: 244  15:14:11  -11.640863     1.4e-03
iter: 245  15:14:12  -11.640505     2.4e-02
iter: 246  15:14:14  -11.640253     5.9e-02
iter: 247  15:14:16  -11.639863     1.7e-02
iter: 248  15:14:18  -11.639784     7.5e-03
iter: 249  15:14:19  -11.639692     8.0e-03
iter: 250  15:14:21  -11.639467     2.2e-01
iter: 251  15:14:23  -11.639552     9.0e-03
iter: 252  15:14:25  -11.639523     2.8e-03
iter: 253  15:14:27  -11.639409     9.0e-03
iter: 254  15:14:28  -11.639204     4.9e-02
iter: 255  15:14:30  -11.638956     1.1e-02
iter: 256  15:14:32  -11.638971     1.6e-03
iter: 257  15:14:34  -11.638952     3.1e-03
iter: 258  15:14:35  -11.638908     1.6e-02
iter: 259  15:14:37  -11.638802     1.9e-02
iter: 260  15:14:39  -11.638720     4.2e-03
iter: 261  15:14:41  -11.638563     1.7e-02
iter: 262  15:14:43  -11.638393     2.3e-02
iter: 263  15:14:44  -11.638384     2.9e-03
iter: 264  15:14:46  -11.638328     3.8e-03
iter: 265  15:14:48  -11.638278     2.0e-02
iter: 266  15:14:50  -11.638265     1.4e-03
iter: 267  15:14:51  -11.638252     3.0e-03
iter: 268  15:14:53  -11.638219     3.4e-02
iter: 269  15:14:55  -11.638213     8.8e-03
iter: 270  15:14:57  -11.638163     1.9e-03
iter: 271  15:14:58  -11.638105     2.7e-03
iter: 272  15:15:00  -11.637877     5.1e-02
iter: 273  15:15:02  -11.637887     1.9e-03
iter: 274  15:15:04  -11.637888     1.4e-04

Unoccupied orbitals converged after 274 iterations

Converged after 41 iterations.

Dipole moment: (-0.000154, -0.001037, -0.271882) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.428873)
   1 H  ( 0.000000,  0.000000, -0.001397)
   2 H  ( 0.000000,  0.000000, -0.001405)
   3 H  ( 0.000000,  0.000000, -0.001404)

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

Kinetic:        +15.247836
Potential:      -15.464496
External:        +0.000000
XC:             -11.510563
Entropy (-ST):   +0.000000
Local:           +0.248049
SIC:             +0.000000
--------------------------
Free energy:    -11.479174
Extrapolated:   -11.479174

Spin contamination: 0.969866 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.23159    1.00000    -28.31023    1.00000
    1    -17.28869    1.00000    -17.72508    1.00000
    2    -17.28822    1.00000    -17.72498    1.00000
    3    -11.27404    0.00000    -14.66701    1.00000
    4     -3.35704    0.00000     -3.19433    0.00000
    5     -1.56981    0.00000     -1.29378    0.00000
    6     -1.56954    0.00000     -1.29334    0.00000
    7     -1.54503    1.00000     -0.22691    0.00000
    8     -0.74639    0.00000      0.08020    0.00000
    9     -0.65036    0.00000      0.08237    0.00000
   10     -0.64914    0.00000      0.35890    0.00000
   11     -0.30352    0.00000      0.59988    0.00000
   12     -0.30091    0.00000      0.60588    0.00000
   13     -0.18342    0.00000      0.70005    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.092     0.092   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.526     0.005   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:                                0.039     0.039   0.0% |
 Hartree integrate/restrict:                 0.046     0.046   0.0% |
 Poisson:                                    0.298     0.017   0.0% |
  Communicate from 1D:                       0.059     0.059   0.0% |
  Communicate from 2D:                       0.039     0.039   0.0% |
  Communicate to 1D:                         0.053     0.053   0.0% |
  Communicate to 2D:                         0.042     0.042   0.0% |
  FFT 1D:                                    0.026     0.026   0.0% |
  FFT 2D:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 1.126     1.126   0.1% |
 vbar:                                       0.011     0.011   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1086.478     1.523   0.1% |
 Apply hamiltonian:                          0.191     0.191   0.0% |
 Direct Minimisation step:                1082.558    45.230   4.1% |-|
  Get Search Direction:                    438.818   438.818  39.9% |---------------|
  Gradient unoccupied orbitals:            120.219    48.984   4.5% |-|
   Apply hamiltonian:                       44.902    44.902   4.1% |-|
   Orthonormalize:                          26.333     0.085   0.0% |
    calc_s_matrix:                           5.325     5.325   0.5% |
    inverse-cholesky:                        1.892     1.892   0.2% |
    projections:                             0.043     0.043   0.0% |
    rotate_psi_s:                           18.989    18.989   1.7% ||
  Inner loop:                              474.178    33.540   3.0% ||
   Energy and gradients:                    78.169     4.992   0.5% |
    Unitary gradients:                      10.208    10.208   0.9% |
    e/g grid calculations:                  62.969     4.842   0.4% |
     Apply hamiltonian:                     58.126    58.126   5.3% |-|
   Unitary matrix:                           0.089     0.089   0.0% |
   Update Kohn-Sham energy:                362.380     0.009   0.0% |
    Density:                                21.751     0.005   0.0% |
     Atomic density matrices:                3.170     3.170   0.3% |
     Mix:                                   13.765    13.765   1.3% ||
     Multipole moments:                      0.332     0.332   0.0% |
     Pseudo density:                         4.479     4.474   0.4% |
      Symmetrize density:                    0.005     0.005   0.0% |
    Hamiltonian:                           340.620     0.610   0.1% |
     Atomic:                                 0.068     0.068   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.058     0.058   0.0% |
     Communicate:                            8.935     8.935   0.8% |
     Hartree integrate/restrict:            11.810    11.810   1.1% |
     New Kinetic Energy:                    16.128    16.128   1.5% ||
     Poisson:                               59.431     2.699   0.2% |
      Communicate from 1D:                   9.402     9.402   0.9% |
      Communicate from 2D:                   8.649     8.649   0.8% |
      Communicate to 1D:                    10.206    10.206   0.9% |
      Communicate to 2D:                    10.187    10.187   0.9% |
      FFT 1D:                                5.859     5.859   0.5% |
      FFT 2D:                               12.430    12.430   1.1% |
     XC 3D grid:                           241.950   241.950  22.0% |--------|
     vbar:                                   1.630     1.630   0.1% |
  Orthonormalize:                            4.113     0.013   0.0% |
   calc_s_matrix:                            0.814     0.814   0.1% |
   inverse-cholesky:                         0.426     0.426   0.0% |
   projections:                              0.007     0.007   0.0% |
   rotate_psi_s:                             2.854     2.854   0.3% |
 Inner loop:                                 2.095     0.372   0.0% |
  Energy and gradients:                      0.261     0.020   0.0% |
   Unitary gradients:                        0.036     0.036   0.0% |
   e/g grid calculations:                    0.205     0.021   0.0% |
    Apply hamiltonian:                       0.184     0.184   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.461     0.000   0.0% |
   Density:                                  0.075     0.000   0.0% |
    Atomic density matrices:                 0.001     0.001   0.0% |
    Mix:                                     0.059     0.059   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.015     0.015   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.386     0.003   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:                             0.050     0.050   0.0% |
    Hartree integrate/restrict:              0.052     0.052   0.0% |
    New Kinetic Energy:                      0.058     0.058   0.0% |
    Poisson:                                 0.258     0.014   0.0% |
     Communicate from 1D:                    0.038     0.038   0.0% |
     Communicate from 2D:                    0.038     0.038   0.0% |
     Communicate to 1D:                      0.032     0.032   0.0% |
     Communicate to 2D:                      0.051     0.051   0.0% |
     FFT 1D:                                 0.031     0.031   0.0% |
     FFT 2D:                                 0.055     0.055   0.0% |
    XC 3D grid:                              0.956     0.956   0.1% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.110     0.000   0.0% |
  Orthonormalize:                            0.110     0.000   0.0% |
   calc_s_matrix:                            0.019     0.019   0.0% |
   inverse-cholesky:                         0.014     0.014   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.077     0.077   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      12.325    12.325   1.1% |
-------------------------------------------------------------------
Total:                                              1100.423 100.0%

Memory usage: 2.40 GiB
Date: Thu Aug 24 15:15:10 2023
