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

User:   aes38@compute-15
Date:   Tue Sep 26 16:50:38 2023
Arch:   x86_64
Pid:    1144727
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: 188.94 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: 237.09 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: 237.09 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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 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   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 16:51:20   -10.583456  +0.66  -3.49    -2.0000          10
iter:   2 16:51:33   -11.217078  -0.14  -3.45    -2.0000          12
iter:   3 16:51:48   -11.318683  -0.56  -3.15    -2.0000          12
iter:   4 16:52:00   -11.467897  +0.01  -3.67    -2.0000          10
iter:   5 16:52:12   -11.548706  +0.77  -4.46c   -2.0000          10
iter:   6 16:52:23   -11.659942  +1.36  -3.84    -2.0000           9
iter:   7 16:52:35   -11.327052  +2.29  -3.51    -2.0000          10
iter:   8 16:52:46   -11.830346  +1.35  -4.55c   -2.0000           9
iter:   9 16:52:55   -11.901658  +0.14  -5.09c   -2.0000           7
iter:  10 16:53:05   -11.915221  -0.22  -5.45c   -2.0000           8
iter:  11 16:53:16   -11.890339  +1.07  -4.20c   -2.0000           9
iter:  12 16:53:27   -11.914008  +0.74  -4.50c   -2.0000           9
iter:  13 16:53:37   -11.933513  +0.24  -4.21c   -2.0000           8
iter:  14 16:53:49   -11.723521  +1.89  -3.75    -2.0000          10
iter:  15 16:54:00   -11.948277  -0.38  -4.32c   -2.0000           9
iter:  16 16:54:05   -11.950094  -0.96  -4.91c   -2.0000           4
iter:  17 16:54:15   -11.945826  +0.38  -4.40c   -2.0000           8
iter:  18 16:54:26   -11.887767  +1.36  -3.96    -2.0000           9
iter:  19 16:54:37   -11.949587  +0.24  -3.71    -2.0000           9
iter:  20 16:54:45   -11.955676  -1.17  -4.38c   -2.0000           6
iter:  21 16:54:56   -11.956203  -0.38  -4.90c   -2.0000           9
iter:  22 16:55:07   -11.957098c +0.11  -4.26c   -2.0000           9
iter:  23 16:55:23   -11.811408  +1.67  -3.78    -2.0000          14
iter:  24 16:55:39   -11.947678  +0.83  -4.24c   -2.0000          14
iter:  25 16:55:50   -11.965587  +0.19  -4.86c   -2.0000           9
iter:  26 16:56:02   -11.963185  +0.81  -4.53c   -2.0000          10
iter:  27 16:56:16   -11.826137  +1.73  -4.72c   -2.0000          12
iter:  28 16:56:30   -11.962900  +1.01  -4.24c   -2.0000          12
iter:  29 16:56:43   -11.971487  +0.82  -4.14c   -2.0000          11
iter:  30 16:56:54   -11.996696  +0.02  -4.57c   -2.0000           9
iter:  31 16:57:07   -11.981117  +0.96  -4.52c   -2.0000          11
iter:  32 16:57:19   -11.998938  +0.48  -3.09    -2.0000          10
iter:  33 16:57:32   -12.008832  -0.44  -4.19c   -2.0000          11
iter:  34 16:57:43   -12.010289  -0.25  -5.12c   -2.0000           9
iter:  35 16:57:58   -11.987959  +0.87  -4.37c   -2.0000          13
iter:  36 16:58:11   -12.013757  -0.94  -3.40    -2.0000          11
iter:  37 16:58:23   -12.014194  -1.54  -4.92c   -2.0000          10
iter:  38 16:58:33   -12.013883c -0.81  -4.36c   -2.0000           8
iter:  39 16:58:45   -12.008648  +0.24  -5.48c   -2.0000          10
iter:  40 16:58:57   -12.014620  -1.13  -4.40c   -2.0000          10
iter:  41 16:59:08   -12.014957  -2.01  -3.39    -2.0000           9
iter:  42 16:59:19   -12.014962c -1.59  -4.23c   -2.0000           9
iter:  43 16:59:32   -12.013738c -0.41  -4.43c   -2.0000          11
iter:  44 16:59:45   -12.015073c -2.05  -4.00c   -2.0000          11
iter:  45 16:59:54   -12.015111c -3.66  -5.12c   -2.0000           7
iter:  46 17:00:00   -12.015104c -2.35  -4.49c   -2.0000           4
iter:  47 17:00:08   -12.015101c -2.12  -3.94    -2.0000           7
iter:  48 17:00:18   -12.014913c -1.21  -4.00    -2.0000           8
iter:  49 17:00:25   -12.015135c -3.33  -3.86    -2.0000           5
iter:  50 17:00:28   -12.015139c -3.43  -4.63c   -2.0000           1
iter:  51 17:00:37   -12.015139c -2.75  -3.84    -2.0000           7
iter:  52 17:00:45   -12.015065c -1.63  -4.48c   -2.0000           7
iter:  53 17:00:54   -12.015142c -2.81  -5.10c   -2.0000           7
iter:  54 17:01:00   -12.015149c -3.91  -4.24c   -2.0000           4
iter:  55 17:01:07   -12.015146c -2.77  -4.50c   -2.0000           5
iter:  56 17:01:15   -12.015145c -2.65  -3.36    -2.0000           6
iter:  57 17:01:22   -12.015115c -1.99  -5.12c   -2.0000           6
iter:  58 17:01:29   -12.015154c -4.04  -4.53c   -2.0000           5
iter:  59 17:01:33   -12.015154c -3.74  -5.27c   -2.0000           2
iter:  60 17:01:41   -12.015153c -3.03  -4.65c   -2.0000           6
iter:  61 17:01:50   -12.015133c -2.19  -4.67c   -2.0000           8
iter:  62 17:01:59   -12.015156c -3.64  -4.57c   -2.0000           7
iter:  63 17:02:02   -12.015157c -4.82  -4.95c   -2.0000           1
iter:  64 17:02:04   -12.015157c -4.09  -4.75c   -2.0000           1
iter:  65 17:02:08   -12.015155c -3.31  -4.90c   -2.0000           2
iter:  66 17:02:11   -12.015157c -4.53  -4.92c   -2.0000           1
iter:  67 17:02:13   -12.015157c -5.09  -5.37c   -2.0000           1
iter:  68 17:02:16   -12.015157c -4.27  -4.98c   -2.0000           1
iter:  69 17:02:18   -12.015157c -3.76  -5.13c   -2.0000           1
iter:  70 17:02:21   -12.015157c -5.39  -5.51c   -2.0000           1
iter:  71 17:02:24   -12.015157c -6.26c -5.95c   -2.0000           1

Occupied states converged after 563 e/g evaluations
Unoccupied states are not converged.

Converged after 71 iterations.

Dipole moment: (0.000163, 0.455054, 0.323828) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.489230)
   1 H  ( 0.000000,  0.000000, -0.000586)
   2 H  ( 0.000000,  0.000000, -0.008053)
   3 H  ( 0.000000,  0.000000, -0.008058)

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

Kinetic:        +18.035333
Potential:      -17.454089
External:        +0.000000
XC:             -12.846484
Entropy (-ST):   +0.000000
Local:           +0.250082
SIC:             +0.000000
--------------------------
Free energy:    -12.015157
Extrapolated:   -12.015157

Spin contamination: 0.017102 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.87072    1.00000    -27.10916    1.00000
    1    -16.09164    1.00000    -16.60370    1.00000
    2    -15.73741    1.00000    -16.45370    1.00000
    3    -10.07519    0.00000    -13.69719    1.00000
    4     -1.65935    0.00000     -2.76417    0.00000
    5      0.12140    0.00000     -1.60707    1.00000
    6      0.30899    0.00000     -0.57121    0.00000
    7      0.49053    0.00000     -0.35287    0.00000
    8      0.49230    0.00000     -0.08014    0.00000
    9      0.71005    0.00000      0.17084    0.00000
   10      0.76858    0.00000      0.21290    0.00000
   11      0.83527    0.00000      0.27386    0.00000
   12      0.87034    0.00000      0.34760    0.00000
   13      1.01515    0.00000      0.38568    0.00000

Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            0.725     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:                           0.046     0.046   0.0% |
 Hartree integrate/restrict:            0.049     0.049   0.0% |
 Initialize Hamiltonian:                0.001     0.001   0.0% |
 Poisson:                               0.187     0.006   0.0% |
  Communicate from 1D:                  0.036     0.036   0.0% |
  Communicate from 2D:                  0.056     0.056   0.0% |
  Communicate to 1D:                    0.027     0.027   0.0% |
  Communicate to 2D:                    0.034     0.034   0.0% |
  FFT 1D:                               0.010     0.010   0.0% |
  FFT 2D:                               0.018     0.018   0.0% |
 XC 3D grid:                            0.433     0.433   0.1% |
 vbar:                                  0.004     0.004   0.0% |
LCAO initialization:                    0.493     0.353   0.0% |
 LCAO eigensolver:                      0.116     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.108     0.108   0.0% |
  Orbital Layouts:                      0.007     0.007   0.0% |
  Potential matrix:                     0.000     0.000   0.0% |
  Sum over cells:                       0.000     0.000   0.0% |
 LCAO to grid:                          0.015     0.015   0.0% |
 Set positions (LCAO WFS):              0.009     0.006   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:                            700.412     0.593   0.1% |
 Apply hamiltonian:                     0.091     0.091   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:            698.831    17.018   2.4% ||
  Get Search Direction:                74.847    74.847  10.6% |---|
  Inner loop:                         602.071    51.945   7.3% |--|
   Energy and gradients:               76.241     9.094   1.3% ||
    Unitary gradients:                 10.428    10.428   1.5% ||
    e/g grid calculations:             56.720     8.498   1.2% |
     Apply hamiltonian:                48.222    48.222   6.8% |--|
   Unitary matrix:                      0.280     0.280   0.0% |
   Update Kohn-Sham energy:           473.605     0.028   0.0% |
    Density:                           25.890     0.015   0.0% |
     Atomic density matrices:           2.340     2.340   0.3% |
     Mix:                              18.760    18.760   2.6% ||
     Multipole moments:                 0.078     0.078   0.0% |
     Pseudo density:                    4.696     4.682   0.7% |
      Symmetrize density:               0.014     0.014   0.0% |
    Hamiltonian:                      447.686     1.416   0.2% |
     Atomic:                            0.166     0.164   0.0% |
      XC Correction:                    0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:     0.202     0.202   0.0% |
     Communicate:                      27.852    27.852   3.9% |-|
     Hartree integrate/restrict:       20.067    20.067   2.8% ||
     New Kinetic Energy:               15.348    15.348   2.2% ||
     Poisson:                         105.147     3.427   0.5% |
      Communicate from 1D:             24.323    24.323   3.4% ||
      Communicate from 2D:             27.364    27.364   3.9% |-|
      Communicate to 1D:               14.563    14.563   2.1% ||
      Communicate to 2D:               20.250    20.250   2.9% ||
      FFT 1D:                           5.918     5.918   0.8% |
      FFT 2D:                           9.302     9.302   1.3% ||
     XC 3D grid:                      275.327   275.327  38.8% |---------------|
     vbar:                              2.161     2.161   0.3% |
  Orthonormalize:                       4.895     0.031   0.0% |
   calc_s_matrix:                       0.550     0.550   0.1% |
   inverse-cholesky:                    0.370     0.370   0.1% |
   projections:                         0.020     0.020   0.0% |
   rotate_psi_s:                        3.924     3.924   0.6% |
 Hamiltonian:                           0.759     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:                          0.049     0.049   0.0% |
  Hartree integrate/restrict:           0.033     0.033   0.0% |
  New Kinetic Energy:                   0.027     0.027   0.0% |
  Poisson:                              0.159     0.006   0.0% |
   Communicate from 1D:                 0.035     0.035   0.0% |
   Communicate from 2D:                 0.029     0.029   0.0% |
   Communicate to 1D:                   0.027     0.027   0.0% |
   Communicate to 2D:                   0.035     0.035   0.0% |
   FFT 1D:                              0.011     0.011   0.0% |
   FFT 2D:                              0.016     0.016   0.0% |
  XC 3D grid:                           0.484     0.484   0.1% |
  vbar:                                 0.004     0.004   0.0% |
 Orthonormalize:                        0.095     0.000   0.0% |
  Orthonormalize:                       0.095     0.000   0.0% |
   calc_s_matrix:                       0.006     0.006   0.0% |
   inverse-cholesky:                    0.038     0.038   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.051     0.051   0.0% |
 projections:                           0.000     0.000   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                  7.705     7.705   1.1% |
--------------------------------------------------------------
Total:                                          709.336 100.0%

Memory usage: 747.98 MiB
Date: Tue Sep 26 17:02:28 2023
