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

User:   aes38@compute-87
Date:   Wed Aug  9 02:16:46 2023
Arch:   x86_64
Pid:    323023
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/lcao/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: 8
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: {checkgraderror: False,
                constraints: [[], []],
                excited_state: False,
                functional: ks,
                linesearch_algo: {'name': 'swc-awc', 'max_iter': 3, 'searchdirtype': 'quasi-newton', 'eps_dx': 1e-10, 'eps_df': 1e-10, 'c1': 0.0001, 'c2': 0.9},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-bfgs-p', 'memory': 3, 'beta_0': 0.1946377498373168},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: lcao}
  nbands: nao
  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: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: complex
 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm with preconditioning
       Line search: Inexact line search based on cubic interpolation,
                    strong and approximate Wolfe conditions
       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: 463.70 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 166.27 MiB
    Density: 92.35 MiB
      Arrays: 91.98 MiB
      Localized functions: 0.38 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.37 MiB
      Arrays: 68.34 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 5.54 MiB
      C [qnM]: 0.04 MiB
      S, T [2 x qmm]: 0.07 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 5.43 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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

... initialized

System changes: positions 

Initializing position-dependent things.

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

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 02:17:50   -19.311317  -8.45c -6.58c   +0.0000
iter:   2 02:18:04   -19.311317  -8.76c -6.39c   +0.0000
iter:   3 02:18:17   -19.311317c -9.34c -6.66c   -0.0000

Occupied states converged after 4 e/g evaluations

Converged after 3 iterations.

Dipole moment: (-0.000000, 0.000019, -0.314270) |e|*Ang

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

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

Kinetic:        +19.059881
Potential:      -21.368945
External:        +0.000000
XC:             -17.103450
Entropy (-ST):   +0.000000
Local:           +0.101197
SIC:             +0.000000
--------------------------
Free energy:    -19.311317
Extrapolated:   -19.311317

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -21.25840    1.00000    -21.25840    1.00000
    1    -11.33636    1.00000    -11.33636    1.00000
    2    -11.33572    1.00000    -11.33572    1.00000
    3     -6.17886    1.00000     -6.17886    1.00000
    4     -0.69758    0.00000     -0.69758    0.00000
    5      0.65095    0.00000      0.65095    0.00000
    6      0.65105    0.00000      0.65105    0.00000
    7      2.20301    0.00000      2.20301    0.00000
    8      3.00889    0.00000      3.00889    0.00000
    9      3.58775    0.00000      3.58775    0.00000
   10      3.58787    0.00000      3.58787    0.00000
   11      3.99779    0.00000      3.99779    0.00000
   12      3.99813    0.00000      3.99813    0.00000
   13      5.77868    0.00000      5.77868    0.00000
   14      6.07121    0.00000      6.07121    0.00000
   15      6.07124    0.00000      6.07124    0.00000
   16      9.20186    0.00000      9.20186    0.00000
   17     11.06466    0.00000     11.06466    0.00000
   18     11.14106    0.00000     11.14106    0.00000
   19     11.14112    0.00000     11.14112    0.00000
   20     12.67529    0.00000     12.67529    0.00000
   21     13.59379    0.00000     13.59379    0.00000
   22     13.59382    0.00000     13.59382    0.00000
   23     14.03918    0.00000     14.03918    0.00000
   24     14.03934    0.00000     14.03934    0.00000
   25     17.47365    0.00000     17.47365    0.00000
   26     19.48439    0.00000     19.48439    0.00000
   27     19.48477    0.00000     19.48477    0.00000
   28     23.33389    0.00000     23.33389    0.00000
   29     25.65862    0.00000     25.65862    0.00000
   30     25.65942    0.00000     25.65942    0.00000
   31     28.68811    0.00000     28.68811    0.00000
   32     39.70654    0.00000     39.70654    0.00000
   33     39.70707    0.00000     39.70707    0.00000
   34     44.08539    0.00000     44.08539    0.00000
   35     45.05775    0.00000     45.05775    0.00000
   36     47.31569    0.00000     47.31569    0.00000
   37     47.31601    0.00000     47.31601    0.00000
   38     50.35862    0.00000     50.35862    0.00000
   39     53.42798    0.00000     53.42798    0.00000
   40     53.42821    0.00000     53.42821    0.00000
   41     54.68501    0.00000     54.68501    0.00000
   42     54.68545    0.00000     54.68545    0.00000
   43     61.11263    0.00000     61.11263    0.00000
   44     67.86677    0.00000     67.86677    0.00000
   45     67.86809    0.00000     67.86809    0.00000
   46     71.78445    0.00000     71.78445    0.00000
   47     80.49792    0.00000     80.49792    0.00000
   48     80.50056    0.00000     80.50056    0.00000

Fermi level: -3.43822

Gap: 5.481 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])
Input parameters:
  eigensolver: {checkgraderror: False,
                constraints: None,
                excited_state: True,
                functional: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationseed: None,
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm-lcao,
                need_init_orbs: False,
                need_localization: False,
                orthonormalization: gramschmidt,
                randomizeorbitals: False,
                representation: sparse,
                searchdir_algo: {'name': 'l-sr1p', 'memory': 20, 'method': 'LSR1'},
                subspace_convergence: 0.0005,
                update_precond_counter: 1000,
                update_ref_orbs_canonical: False,
                update_ref_orbs_counter: 20,
                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: 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.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: Limited-memory SR1P 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: 754.01 MiB
Attribute error: AttributeError("'LCAOETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 166.27 MiB
    Density: 92.35 MiB
      Arrays: 91.98 MiB
      Localized functions: 0.38 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.37 MiB
      Arrays: 68.34 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 5.54 MiB
      C [qnM]: 0.04 MiB
      S, T [2 x qmm]: 0.07 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 5.43 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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

... initialized

Initializing position-dependent things.

              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 02:19:13   -10.422845  +1.55  -1.11    -2.0000
iter:   2 02:19:26   -10.597832  -0.31  -1.49    -2.0000
iter:   3 02:19:40   -10.602974  -0.54  -2.54    -2.0000
iter:   4 02:19:53   -10.607250  -0.87  -2.13    -2.0000
iter:   5 02:20:07   -10.607655  -2.37  -2.71    -2.0000
iter:   6 02:20:20   -10.607674c -3.23  -3.10    -2.0000
iter:   7 02:20:34   -10.607675c -3.40  -4.71c   -2.0000
iter:   8 02:20:47   -10.607679c -4.85  -3.83    -2.0000
iter:   9 02:20:55   -10.607680c -6.53  -4.75c   -2.0000
iter:  10 02:20:59   -10.607680c -7.87c -5.51c   -2.0000

Occupied states converged after 11 e/g evaluations

Converged after 10 iterations.

Dipole moment: (-0.000000, -0.000035, -0.953318) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000004)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.489374)
   1 H  ( 0.000000,  0.000000, -0.000579)
   2 H  ( 0.000000,  0.000000, -0.000588)
   3 H  ( 0.000000,  0.000000, -0.000588)

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

Kinetic:        +16.886780
Potential:      -15.006963
External:        +0.000000
XC:             -12.589596
Entropy (-ST):   +0.000000
Local:           +0.102100
SIC:             +0.000000
--------------------------
Free energy:    -10.607680
Extrapolated:   -10.607680

Spin contamination: 0.022464 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.90111    1.00000    -27.05782    1.00000
    1    -15.97511    1.00000    -16.48673    1.00000
    2    -15.97449    1.00000    -16.48576    1.00000
    3     -9.68519    0.00000    -13.33787    1.00000
    4     -2.11047    0.00000     -2.85643    0.00000
    5     -0.29862    0.00000     -0.99743    0.00000
    6     -0.29832    0.00000     -0.99709    0.00000
    7      1.62437    0.00000     -0.38960    1.00000
    8      1.62447    0.00000      1.02672    0.00000
    9      1.82183    0.00000      1.02674    0.00000
   10      2.11382    0.00000      1.16153    0.00000
   11      2.84137    0.00000      2.12461    0.00000
   12      2.84150    0.00000      2.12481    0.00000
   13      4.25792    0.00000      3.05137    0.00000
   14      4.25793    0.00000      3.69740    0.00000
   15      4.36164    0.00000      3.69747    0.00000
   16      7.95483    0.00000      6.52168    0.00000
   17      9.49913    0.00000      8.88046    0.00000
   18      9.74490    0.00000      8.88055    0.00000
   19      9.74499    0.00000      9.37997    0.00000
   20     11.06659    0.00000     10.44249    0.00000
   21     11.20207    0.00000     10.66313    0.00000
   22     11.20217    0.00000     10.66332    0.00000
   23     12.39062    0.00000     11.78001    0.00000
   24     12.39065    0.00000     11.78010    0.00000
   25     15.60879    0.00000     13.95494    0.00000
   26     16.89344    0.00000     16.04767    0.00000
   27     16.89374    0.00000     16.04818    0.00000
   28     20.40181    0.00000     19.89929    0.00000
   29     22.57547    0.00000     22.05247    0.00000
   30     22.57603    0.00000     22.05331    0.00000
   31     25.98829    0.00000     23.70139    0.00000
   32     36.35428    0.00000     35.98741    0.00000
   33     36.35467    0.00000     35.98806    0.00000
   34     40.47584    0.00000     40.44960    0.00000
   35     41.59228    0.00000     40.65514    0.00000
   36     43.97550    0.00000     43.51743    0.00000
   37     43.97560    0.00000     43.51785    0.00000
   38     46.95479    0.00000     46.06377    0.00000
   39     49.86276    0.00000     49.02782    0.00000
   40     49.86302    0.00000     49.02798    0.00000
   41     50.70302    0.00000     50.34063    0.00000
   42     50.70409    0.00000     50.34072    0.00000
   43     57.71425    0.00000     56.00916    0.00000
   44     63.69185    0.00000     62.60376    0.00000
   45     63.69536    0.00000     62.60418    0.00000
   46     68.04989    0.00000     66.76559    0.00000
   47     76.22185    0.00000     75.23075    0.00000
   48     76.22717    0.00000     75.23245    0.00000

Fermi level: inf

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

Timing:                                       incl.     excl.
--------------------------------------------------------------------
Basic WFS set positions:                      0.002     0.001   0.0% |
 Redistribute:                                0.001     0.001   0.0% |
Basis functions set positions:                0.138     0.138   0.1% |
LCAO WFS Initialize:                         25.042     0.742   0.3% |
 Density initialized from wave functions:     1.117     0.835   0.3% |
  Calculate density matrix:                   0.000     0.000   0.0% |
  Construct density:                          0.282     0.282   0.1% |
  Symmetrize density:                         0.000     0.000   0.0% |
 Hamiltonian:                                23.182     0.031   0.0% |
  Atomic:                                     0.279     0.279   0.1% |
   XC Correction:                             0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:              0.022     0.022   0.0% |
  Communicate:                                0.244     0.244   0.1% |
  Hartree integrate/restrict:                 0.854     0.854   0.3% |
  Poisson:                                    4.545     0.197   0.1% |
   Communicate from 1D:                       0.700     0.700   0.3% |
   Communicate from 2D:                       0.549     0.549   0.2% |
   Communicate to 1D:                         0.726     0.726   0.3% |
   Communicate to 2D:                         0.767     0.767   0.3% |
   FFT 1D:                                    0.533     0.533   0.2% |
   FFT 2D:                                    1.073     1.073   0.4% |
  XC 3D grid:                                17.117    17.117   6.7% |--|
  vbar:                                       0.091     0.091   0.0% |
P tci:                                        0.004     0.004   0.0% |
Redistribute:                                 0.001     0.001   0.0% |
SCF-cycle:                                  204.826     3.032   1.2% |
 Density:                                     1.297     0.000   0.0% |
  Atomic density matrices:                    0.044     0.044   0.0% |
  Mix:                                        0.833     0.833   0.3% |
  Multipole moments:                          0.028     0.028   0.0% |
  Normalize:                                  0.028     0.028   0.0% |
  Pseudo density:                             0.364     0.025   0.0% |
   Calculate density matrix:                  0.000     0.000   0.0% |
   Construct density:                         0.339     0.339   0.1% |
   Symmetrize density:                        0.000     0.000   0.0% |
 Direct Minimisation step:                  185.614     0.004   0.0% |
  Broadcast gradients:                        0.001     0.001   0.0% |
  Calculate gradients:                        7.302     0.005   0.0% |
   Construct Gradient Matrix:                 0.022     0.013   0.0% |
    Residual:                                 0.008     0.008   0.0% |
   DenseAtomicCorrection:                     0.025     0.025   0.0% |
   Distribute overlap matrix:                 2.103     2.103   0.8% |
   Potential matrix:                          5.104     5.104   2.0% ||
   Sum over cells:                            0.044     0.044   0.0% |
  Density:                                   15.668     0.001   0.0% |
   Atomic density matrices:                   0.611     0.611   0.2% |
   Mix:                                       9.975     9.975   3.9% |-|
   Multipole moments:                         0.406     0.406   0.2% |
   Normalize:                                 0.563     0.563   0.2% |
   Pseudo density:                            4.113     0.051   0.0% |
    Calculate density matrix:                 0.003     0.003   0.0% |
    Construct density:                        4.058     4.058   1.6% ||
    Symmetrize density:                       0.000     0.000   0.0% |
  Get Search Direction:                       0.009     0.009   0.0% |
  Hamiltonian:                              161.657     0.199   0.1% |
   Atomic:                                    1.780     1.780   0.7% |
    XC Correction:                            0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:             0.269     0.269   0.1% |
   Communicate:                               1.760     1.760   0.7% |
   Hartree integrate/restrict:                6.365     6.365   2.5% ||
   New Kinetic Energy:                        0.373     0.370   0.1% |
    Pseudo part:                              0.003     0.003   0.0% |
   Poisson:                                  28.285     1.300   0.5% |
    Communicate from 1D:                      4.289     4.289   1.7% ||
    Communicate from 2D:                      4.264     4.264   1.7% ||
    Communicate to 1D:                        4.278     4.278   1.7% ||
    Communicate to 2D:                        4.500     4.500   1.8% ||
    FFT 1D:                                   2.984     2.984   1.2% |
    FFT 2D:                                   6.670     6.670   2.6% ||
   XC 3D grid:                              121.962   121.962  47.6% |------------------|
   vbar:                                      0.666     0.666   0.3% |
  Preconditioning::                           0.004     0.004   0.0% |
  Unitary rotation:                           0.968     0.007   0.0% |
   Broadcast u_nn:                            0.931     0.931   0.4% |
   Calculate projections:                     0.002     0.002   0.0% |
   Pade Approximants:                         0.029     0.029   0.0% |
 Get canonical representation:                0.620     0.001   0.0% |
  Calculate projections:                      0.000     0.000   0.0% |
  DenseAtomicCorrection:                      0.000     0.000   0.0% |
  Diagonalize and rotate:                     0.003     0.003   0.0% |
  Distribute overlap matrix:                  0.151     0.151   0.1% |
  Potential matrix:                           0.463     0.463   0.2% |
  Sum over cells:                             0.001     0.001   0.0% |
 Hamiltonian:                                14.260     0.029   0.0% |
  Atomic:                                     0.142     0.142   0.1% |
   XC Correction:                             0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:              0.028     0.028   0.0% |
  Communicate:                                0.110     0.110   0.0% |
  Hartree integrate/restrict:                 0.565     0.565   0.2% |
  New Kinetic Energy:                         0.022     0.021   0.0% |
   Pseudo part:                               0.000     0.000   0.0% |
  Poisson:                                    2.830     0.095   0.0% |
   Communicate from 1D:                       0.436     0.436   0.2% |
   Communicate from 2D:                       0.423     0.423   0.2% |
   Communicate to 1D:                         0.412     0.412   0.2% |
   Communicate to 2D:                         0.437     0.437   0.2% |
   FFT 1D:                                    0.344     0.344   0.1% |
   FFT 2D:                                    0.683     0.683   0.3% |
  XC 3D grid:                                10.483    10.483   4.1% |-|
  vbar:                                       0.051     0.051   0.0% |
 Orthonormalize:                              0.002     0.000   0.0% |
  Orthonormalize:                             0.002     0.002   0.0% |
ST tci:                                       0.023     0.023   0.0% |
Set symmetry:                                 0.000     0.000   0.0% |
TCI: Evaluate splines:                        1.878     1.878   0.7% |
mktci:                                        0.003     0.003   0.0% |
Other:                                       24.190    24.190   9.4% |---|
--------------------------------------------------------------------
Total:                                                256.107 100.0%

Memory usage: 765.99 MiB
Date: Wed Aug  9 02:21:02 2023
