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

User:   aes38@compute-11
Date:   Tue Sep 26 16:50:11 2023
Arch:   x86_64
Pid:    1096327
CWD:    /users/home/aes38/Rydberg/new/ammonia/spinmixing/yes
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_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 /users/home/aes38/Rydberg/new/ammonia/Real/ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 188.60 MiB
  Calculator: 40.28 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 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: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... 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: True,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}

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.)

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: 237.11 MiB
  Calculator: 54.16 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 27.76 MiB
      Arrays psit_nG: 23.55 MiB
      Eigensolver: 4.21 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: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

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.)

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: 237.11 MiB
  Calculator: 54.16 MiB
    Density: 15.17 MiB
      Arrays: 15.11 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.23 MiB
      Arrays: 11.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 27.76 MiB
      Arrays psit_nG: 23.55 MiB
      Eigensolver: 4.21 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: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  14 bands from LCAO basis set

              .----------------------------------------------------.  
             /|                                                    |  
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 |            |                                                    |  
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 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
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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 16:50:50   -10.567986  +0.66  -2.93    -0.0000          10
iter:   2 16:51:03   -11.197883  -0.15  -4.72c   -0.0000          11
iter:   3 16:51:17   -11.294680  -0.59  -4.23c   -0.0000          12
iter:   4 16:51:30   -11.429888  -0.03  -3.95    -0.0000          11
iter:   5 16:51:42   -11.492435  +0.78  -4.08c   -0.0000          10
iter:   6 16:51:55   -11.595583  +1.36  -4.55c   -0.0000          11
iter:   7 16:52:08   -11.435712  +2.10  -4.42c   -0.0000          11
iter:   8 16:52:19   -11.729998  +1.52  -4.02c   -0.0000           9
iter:   9 16:52:28   -11.828679  -0.27  -3.66    -0.0000           7
iter:  10 16:52:37   -11.829464  +0.40  -4.10c   -0.0000           7
iter:  11 16:52:48   -11.827089c +0.76  -4.24c   -0.0000           9
iter:  12 16:52:59   -11.796112  +1.28  -5.04c   +0.0000           9
iter:  13 16:53:11   -11.788568  +1.38  -4.78c   +0.0000          10
iter:  14 16:53:21   -11.859024  -0.12  -4.30c   +0.0000           8
iter:  15 16:53:30   -11.860616  +0.20  -4.44c   -0.0000           8
iter:  16 16:53:42   -11.852202  +0.79  -4.09c   -0.0000           9
iter:  17 16:53:56   -11.750013  +1.62  -4.52c   +0.0000          12
iter:  18 16:54:07   -11.835541  +1.09  -4.07c   -0.0000           9
iter:  19 16:54:17   -11.877355  -0.30  -4.67c   -0.0000           8
iter:  20 16:54:28   -11.875359  +0.47  -4.54c   +0.0000           9
iter:  21 16:54:40   -11.872365  +0.73  -4.60c   +0.0000          10
iter:  22 16:54:52   -11.855763  +0.90  -4.82c   +0.0000          10
iter:  23 16:55:03   -11.771921  +1.33  -5.00c   -0.0000           9
iter:  24 16:55:15   -11.634926  +1.88  -4.39c   -0.0000          10
iter:  25 16:55:27   -11.836754  +1.30  -4.58c   -0.0000          10
iter:  26 16:55:38   -11.916606  -0.12  -5.01c   -0.0000           9
iter:  27 16:55:49   -11.919685  +0.07  -4.60c   +0.0000           9
iter:  28 16:55:59   -11.800213  +1.66  -3.37    -0.0000           8
iter:  29 16:56:09   -11.923102  +0.14  -4.91c   -0.0000           8
iter:  30 16:56:18   -11.928969  -0.74  -4.20c   -0.0000           7
iter:  31 16:56:27   -11.929927  -0.37  -4.24c   +0.0000           7
iter:  32 16:56:37   -11.847125  +1.47  -4.65c   +0.0000           8
iter:  33 16:56:46   -11.929156  +0.16  -4.13c   +0.0000           7
iter:  34 16:56:55   -11.934153  -1.40  -4.09c   +0.0000           7
iter:  35 16:57:00   -11.931877  +0.04  -4.58c   +0.0000           4
iter:  36 16:57:10   -11.932245c +0.08  -5.52c   +0.0000           8
iter:  37 16:57:21   -11.920957  +0.65  -5.00c   +0.0000           9
iter:  38 16:57:32   -11.932205  +0.19  -4.49c   +0.0000           9
iter:  39 16:57:40   -11.936742  -1.52  -4.77c   +0.0000           6
iter:  40 16:57:48   -11.936897  -1.40  -4.99c   +0.0000           7
iter:  41 16:57:58   -11.935072c -0.20  -5.11c   +0.0000           8
iter:  42 16:58:07   -11.924758  +0.65  -4.03c   +0.0000           7
iter:  43 16:58:15   -11.936602  -0.51  -5.41c   +0.0000           6
iter:  44 16:58:21   -11.937477  -1.62  -4.38c   +0.0000           4
iter:  45 16:58:28   -11.937482c -1.20  -4.98c   +0.0000           5
iter:  46 16:58:36   -11.937524c -1.16  -4.45c   +0.0000           7
iter:  47 16:58:44   -11.936825c -0.59  -4.65c   +0.0000           6
iter:  48 16:58:53   -11.934264c +0.09  -4.14c   +0.0000           7
iter:  49 16:59:01   -11.937747c -1.68  -4.40c   +0.0000           6
iter:  50 16:59:08   -11.937816c -3.43  -4.66c   +0.0000           5
iter:  51 16:59:14   -11.937791c -1.98  -4.67c   +0.0000           5
iter:  52 16:59:21   -11.937720c -1.46  -4.43c   +0.0000           5
iter:  53 16:59:28   -11.937692c -1.37  -4.07c   +0.0000           5
iter:  54 16:59:35   -11.936938c -0.52  -4.74c   +0.0000           5
iter:  55 16:59:41   -11.937843c -2.69  -4.67c   +0.0000           5
iter:  56 16:59:48   -11.937857c -3.44  -3.32    +0.0000           5
iter:  57 16:59:55   -11.937862c -2.88  -4.80c   +0.0000           5
iter:  58 17:00:02   -11.937828c -1.85  -4.89c   +0.0000           5
iter:  59 17:00:04   -11.937866c -3.22  -4.57c   +0.0000           1
iter:  60 17:00:09   -11.937868c -3.97  -4.64c   +0.0000           3
iter:  61 17:00:15   -11.937865c -2.91  -5.46c   +0.0000           4
iter:  62 17:00:19   -11.937867c -2.99  -4.62c   +0.0000           3
iter:  63 17:00:25   -11.937856c -2.36  -4.96c   +0.0000           4
iter:  64 17:00:32   -11.937870c -4.15  -4.18c   +0.0000           5
iter:  65 17:00:34   -11.937870c -5.70  -5.38c   +0.0000           1
iter:  66 17:00:37   -11.937870c -4.06  -4.89c   +0.0000           1
iter:  67 17:00:41   -11.937870c -4.42  -4.58c   +0.0000           2
iter:  68 17:00:45   -11.937869c -3.62  -3.98    +0.0000           3
iter:  69 17:00:51   -11.937870c -4.40  -4.76c   +0.0000           4
iter:  70 17:00:56   -11.937870c -4.21  -4.39c   +0.0000           3
iter:  71 17:00:59   -11.937870c -5.21  -5.05c   +0.0000           2
iter:  72 17:01:02   -11.937870c -4.85  -5.42c   +0.0000           1
iter:  73 17:01:05   -11.937870c -4.34  -5.07c   +0.0000           1
iter:  74 17:01:07   -11.937870c -3.84  -5.26c   +0.0000           1
iter:  75 17:01:10   -11.937870c -5.42  -5.50c   +0.0000           1
iter:  76 17:01:12   -11.937870c -6.69c -6.08c   +0.0000           1

Occupied states converged after 512 e/g evaluations
Unoccupied states are not converged.

Converged after 76 iterations.

Dipole moment: (0.000329, 0.424554, 0.301486) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.391430)
   1 H  ( 0.000000,  0.000000, -0.002848)
   2 H  ( 0.000000,  0.000000,  0.002231)
   3 H  ( 0.000000,  0.000000,  0.002236)

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

Kinetic:        +17.446434
Potential:      -17.065185
External:        +0.000000
XC:             -12.569067
Entropy (-ST):   +0.000000
Local:           +0.249947
SIC:             +0.000000
--------------------------
Free energy:    -11.937870
Extrapolated:   -11.937870

Spin contamination: 0.954264 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.18396    1.00000    -27.20519    1.00000
    1    -16.32837    1.00000    -16.73952    1.00000
    2    -16.19914    1.00000    -16.42025    1.00000
    3    -10.35808    0.00000    -13.82034    1.00000
    4     -2.73437    0.00000     -1.92124    0.00000
    5     -1.61148    1.00000      0.08524    0.00000
    6     -0.37540    0.00000      0.24074    0.00000
    7     -0.09128    0.00000      0.46988    0.00000
    8      0.14643    0.00000      0.50137    0.00000
    9      0.19667    0.00000      0.69350    0.00000
   10      0.23626    0.00000      0.77443    0.00000
   11      0.32614    0.00000      0.81950    0.00000
   12      0.35332    0.00000      0.83751    0.00000
   13      0.73103    0.00000      1.04338    0.00000

Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            0.755     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:                           0.046     0.046   0.0% |
 Hartree integrate/restrict:            0.032     0.032   0.0% |
 Initialize Hamiltonian:                0.001     0.001   0.0% |
 Poisson:                               0.224     0.006   0.0% |
  Communicate from 1D:                  0.069     0.069   0.0% |
  Communicate from 2D:                  0.059     0.059   0.0% |
  Communicate to 1D:                    0.028     0.028   0.0% |
  Communicate to 2D:                    0.031     0.031   0.0% |
  FFT 1D:                               0.010     0.010   0.0% |
  FFT 2D:                               0.020     0.020   0.0% |
 XC 3D grid:                            0.444     0.444   0.1% |
 vbar:                                  0.004     0.004   0.0% |
LCAO initialization:                    0.507     0.357   0.1% |
 LCAO eigensolver:                      0.128     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.114     0.114   0.0% |
  Orbital Layouts:                      0.013     0.013   0.0% |
  Potential matrix:                     0.000     0.000   0.0% |
  Sum over cells:                       0.000     0.000   0.0% |
 LCAO to grid:                          0.016     0.016   0.0% |
 Set positions (LCAO WFS):              0.006     0.003   0.0% |
  Basic WFS set positions:              0.000     0.000   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.000     0.000   0.0% |
  ST tci:                               0.001     0.001   0.0% |
  mktci:                                0.001     0.001   0.0% |
Redistribute:                           0.000     0.000   0.0% |
SCF-cycle:                            655.504     0.615   0.1% |
 Apply hamiltonian:                     0.094     0.094   0.0% |
 Density:                               0.042     0.000   0.0% |
  Atomic density matrices:              0.002     0.002   0.0% |
  Mix:                                  0.033     0.033   0.0% |
  Multipole moments:                    0.000     0.000   0.0% |
  Pseudo density:                       0.007     0.007   0.0% |
   Symmetrize density:                  0.000     0.000   0.0% |
 Direct Minimisation step:            653.892    18.065   2.7% ||
  Get Search Direction:                79.893    79.893  12.0% |----|
  Inner loop:                         550.785    49.074   7.4% |--|
   Energy and gradients:               68.949     8.117   1.2% |
    Unitary gradients:                  9.256     9.256   1.4% ||
    e/g grid calculations:             51.576     7.766   1.2% |
     Apply hamiltonian:                43.810    43.810   6.6% |--|
   Unitary matrix:                      0.262     0.262   0.0% |
   Update Kohn-Sham energy:           432.500     0.024   0.0% |
    Density:                           23.838     0.014   0.0% |
     Atomic density matrices:           2.173     2.173   0.3% |
     Mix:                              17.194    17.194   2.6% ||
     Multipole moments:                 0.070     0.070   0.0% |
     Pseudo density:                    4.388     4.373   0.7% |
      Symmetrize density:               0.014     0.014   0.0% |
    Hamiltonian:                      408.638     1.219   0.2% |
     Atomic:                            0.150     0.148   0.0% |
      XC Correction:                    0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:     0.180     0.180   0.0% |
     Communicate:                      26.300    26.300   4.0% |-|
     Hartree integrate/restrict:       17.798    17.798   2.7% ||
     New Kinetic Energy:               13.979    13.979   2.1% ||
     Poisson:                          93.962     3.051   0.5% |
      Communicate from 1D:             22.292    22.292   3.4% ||
      Communicate from 2D:             23.076    23.076   3.5% ||
      Communicate to 1D:               13.539    13.539   2.0% ||
      Communicate to 2D:               18.198    18.198   2.7% ||
      FFT 1D:                           5.313     5.313   0.8% |
      FFT 2D:                           8.494     8.494   1.3% ||
     XC 3D grid:                      253.050   253.050  38.0% |--------------|
     vbar:                              2.000     2.000   0.3% |
  Orthonormalize:                       5.148     0.035   0.0% |
   calc_s_matrix:                       0.603     0.603   0.1% |
   inverse-cholesky:                    0.397     0.397   0.1% |
   projections:                         0.022     0.022   0.0% |
   rotate_psi_s:                        4.092     4.092   0.6% |
 Hamiltonian:                           0.758     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:                          0.049     0.049   0.0% |
  Hartree integrate/restrict:           0.033     0.033   0.0% |
  New Kinetic Energy:                   0.027     0.027   0.0% |
  Poisson:                              0.157     0.006   0.0% |
   Communicate from 1D:                 0.035     0.035   0.0% |
   Communicate from 2D:                 0.028     0.028   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:                              0.017     0.017   0.0% |
  XC 3D grid:                           0.485     0.485   0.1% |
  vbar:                                 0.004     0.004   0.0% |
 Orthonormalize:                        0.104     0.000   0.0% |
  Orthonormalize:                       0.104     0.000   0.0% |
   calc_s_matrix:                       0.007     0.007   0.0% |
   inverse-cholesky:                    0.047     0.047   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.050     0.050   0.0% |
 projections:                           0.000     0.000   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                  8.334     8.334   1.3% ||
--------------------------------------------------------------
Total:                                          665.100 100.0%

Memory usage: 800.62 MiB
Date: Tue Sep 26 17:01:17 2023
