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

User:   aes38@compute-51
Date:   Fri Sep 22 11:10:36 2023
Arch:   x86_64
Pid:    2231549
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real/fourthext
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {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: 186.23 MiB
  Calculator: 29.81 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.35 MiB
      Arrays: 8.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: 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: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 244.59 MiB
  Calculator: 29.81 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.35 MiB
      Arrays: 8.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 4
Number of atomic orbitals: 49
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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 11:10:53   -10.311281  +0.66  -4.31c   -2.0000           9
iter:   2 11:10:59   -10.936504  -0.16  -4.06c   -2.0000           9
iter:   3 11:11:03   -11.027248  -0.65  -3.42    -2.0000           8
iter:   4 11:11:09   -11.151813  -0.05  -4.12c   -2.0000          10
iter:   5 11:11:17   -11.227915  +0.59  -4.19c   -2.0000          12
iter:   6 11:11:24   -11.351967  +0.80  -4.06c   -2.0000          11
iter:   7 11:11:32   -11.174849  +2.07  -3.60    -2.0000          13
iter:   8 11:11:39   -10.850940  +2.41  -5.10c   -2.0000          13
iter:   9 11:11:47   -11.567237  +0.78  -4.30c   -2.0000          11
iter:  10 11:11:53   -11.587907  +0.19  -3.89    -2.0000          10
iter:  11 11:12:00   -11.579159  +0.91  -4.67c   -2.0000          11
iter:  12 11:12:07   -11.594435  +0.72  -3.31    -2.0000          12
iter:  13 11:12:15   -11.513496  +1.53  -4.52c   -2.0000          12
iter:  14 11:12:21   -11.616201  -0.13  -4.20c   -2.0000          10
iter:  15 11:12:28   -11.614147  +0.48  -4.54c   -2.0000          12
iter:  16 11:12:35   -11.550842  +1.42  -4.70c   -2.0000          13
iter:  17 11:12:43   -11.441978  +1.77  -3.75    -2.0000          13
iter:  18 11:12:49   -11.332880  +1.91  -3.22    -2.0000          10
iter:  19 11:12:56   -10.928097  +1.48  -3.20    -2.0000           6
iter:  20 11:13:00   -10.868020  +1.83  -4.18c   -2.0000           7
iter:  21 11:13:05   -11.051996  +1.47  -4.17c   -2.0000           8
iter:  22 11:13:10   -10.355441  +2.36  -4.28c   -2.0000           8
iter:  23 11:13:18   -11.009503  +1.50  -4.49c   -2.0000          15
iter:  24 11:13:28   -10.927650  +2.21  -5.52c   -2.0000          15
iter:  25 11:13:37   -11.481207  +1.04  -4.78c   -2.0000          16
iter:  26 11:13:45   -11.506768  +1.02  -4.26c   -2.0000          14
iter:  27 11:13:53   -11.464220  +1.47  -3.09    -2.0000          14
iter:  28 11:14:00   -11.537655  +1.04  -4.08c   -2.0000          12
iter:  29 11:14:08   -11.562581  +0.81  -4.88c   -2.0000          14
iter:  30 11:14:15   -11.529912  +1.23  -3.96    -2.0000          12
iter:  31 11:14:22   -11.574521  +0.63  -4.42c   -2.0000          13
iter:  32 11:14:29   -11.591582  -0.15  -4.57c   -2.0000          12
iter:  33 11:14:37   -11.590371  +0.41  -4.85c   -2.0000          14
iter:  34 11:14:45   -11.586763  +0.72  -4.97c   -2.0000          14
iter:  35 11:14:52   -11.601124  -0.15  -4.64c   -2.0000          12
iter:  36 11:14:58   -11.602551  -0.36  -4.86c   -2.0000          12
iter:  37 11:15:03   -11.603711c -0.81  -4.79c   -2.0000           8
iter:  38 11:15:10   -11.598321  +0.16  -5.00c   -2.0000          13
iter:  39 11:15:18   -11.604259  -0.85  -4.45c   -2.0000          13
iter:  40 11:15:24   -11.604718  -0.98  -4.51c   -2.0000          12
iter:  41 11:15:31   -11.604643c -0.81  -4.51c   -2.0000          12
iter:  42 11:15:39   -11.602546c -0.03  -4.15c   -2.0000          14
iter:  43 11:15:46   -11.605293c -0.89  -4.02c   -2.0000          12
iter:  44 11:15:52   -11.605722c -1.85  -4.41c   -2.0000          10
iter:  45 11:15:57   -11.605797c -1.60  -4.35c   -2.0000           8
iter:  46 11:16:02   -11.604994c -0.52  -4.41c   -2.0000           8
iter:  47 11:16:10   -11.605910c -1.37  -5.22c   -2.0000          13
iter:  48 11:16:19   -11.606073c -2.05  -5.37c   -2.0000          13
iter:  49 11:16:23   -11.605861c -1.06  -4.63c   -2.0000           8
iter:  50 11:16:29   -11.605773c -0.87  -4.10c   -2.0000          10
iter:  51 11:16:33   -11.606139c -1.51  -4.57c   -2.0000           6
iter:  52 11:16:40   -11.606197c -1.48  -3.30    -2.0000          13
iter:  53 11:16:44   -11.606026c -0.95  -5.15c   -2.0000           7
iter:  54 11:16:51   -11.602636c +0.13  -4.85c   -2.0000          13
iter:  55 11:17:01   -11.516701  +1.42  -5.11c   -2.0000          17
iter:  56 11:17:10   -11.378360  +1.78  -4.41c   -2.0000          16
iter:  57 11:17:18   -11.529822  +1.27  -4.58c   -2.0000          14
iter:  58 11:17:27   -11.504001  +1.42  -4.84c   -2.0000          15
iter:  59 11:17:37   -11.484355  +1.46  -4.16c   -2.0000          15
iter:  60 11:17:45   -11.233157  +2.00  -4.74c   -2.0000          14
iter:  61 11:17:53    -9.534915  +2.81  -4.89c   -2.0000          12
iter:  62 11:17:58    -7.727070  +3.10  -3.18    -2.0000          10
iter:  63 11:18:05   -10.641884  +2.38  -3.56    -2.0000           6
iter:  64 11:18:09   -11.296225  +1.66  -4.27c   -2.0000           7
iter:  65 11:18:16   -11.468755  +1.53  -4.05c   -2.0000          12
iter:  66 11:18:22   -11.553158  +1.26  -4.19c   -2.0000           9
iter:  67 11:18:27   -11.556976  +1.03  -4.14c   -2.0000           8
iter:  68 11:18:32   -11.553564c +1.15  -4.49c   -2.0000          10
iter:  69 11:18:39   -11.635939  +0.55  -4.82c   -2.0000          10
iter:  70 11:18:44   -11.641611  +0.74  -3.51    -2.0000           9
iter:  71 11:18:52   -11.669845  -0.10  -3.94    -2.0000          12
iter:  72 11:18:59   -11.681108  +0.23  -4.21c   -2.0000          12
iter:  73 11:19:04   -11.666976  +0.78  -3.35    -2.0000          10
iter:  74 11:19:10   -11.248433  +1.42  -1.67    -2.0000          10
iter:  75 11:19:18    -8.917280  +2.88  -3.35    -2.0000          10
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iter: 541 11:52:16   -11.606096c -7.31  -6.55c   -2.0000           1
iter: 542 11:52:17   -11.606096c -7.15  -6.41c   -2.0000           1
iter: 543 11:52:18   -11.606096c -7.03  -6.16c   -2.0000           1
iter: 544 11:52:18   -11.606096c -5.18  -5.81c   -2.0000           1
iter: 545 11:52:19   -11.606096c -6.35  -6.37c   -2.0000           1
iter: 546 11:52:20   -11.606096c -7.16  -6.83c   -2.0000           1
iter: 547 11:52:21   -11.606096c -7.28  -6.26c   -2.0000           1
iter: 548 11:52:23   -11.606096c -6.93  -6.27c   -2.0000           1
iter: 549 11:52:24   -11.606096c -6.35  -5.99c   -2.0000           1
iter: 550 11:52:25   -11.606096c -7.35  -5.93c   -2.0000           1
iter: 551 11:52:26   -11.606096c -7.42c -6.36c   -2.0000           1

Occupied states converged after 193 e/g evaluations
Unoccupied states are not converged.

Converged after 551 iterations.

Dipole moment: (0.000002, -0.000799, -0.309516) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.462634)
   1 H  ( 0.000000,  0.000000, -0.001391)
   2 H  ( 0.000000,  0.000000, -0.001400)
   3 H  ( 0.000000,  0.000000, -0.001400)

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

Kinetic:        +15.357281
Potential:      -15.505808
External:        +0.000000
XC:             -11.705963
Entropy (-ST):   +0.000000
Local:           +0.248395
SIC:             +0.000000
--------------------------
Free energy:    -11.606096
Extrapolated:   -11.606096

Spin contamination: 0.021757 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.98435    1.00000    -28.13375    1.00000
    1    -17.05986    1.00000    -17.54644    1.00000
    2    -17.05937    1.00000    -17.54635    1.00000
    3    -10.67753    0.00000    -14.55656    1.00000
    4     -2.08088    0.00000     -3.09234    0.00000
    5      0.11601    0.00000     -1.57946    1.00000
    6      0.12183    0.00000     -1.36633    0.00000
    7      0.42794    0.00000     -1.32907    0.00000
    8      0.65163    0.00000      0.11248    0.00000
    9      0.77518    0.00000      0.18136    0.00000
   10      0.90328    0.00000      0.42217    0.00000
   11      0.90723    0.00000      1.86399    0.00000
   12      1.27628    0.00000     10.10035    0.00000
   13      1.87113    0.00000     15.18282    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.031     0.031   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.557     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:                                0.039     0.039   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Poisson:                                    0.111     0.006   0.0% |
  Communicate from 1D:                       0.024     0.024   0.0% |
  Communicate from 2D:                       0.019     0.019   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.022     0.022   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.383     0.383   0.0% |
 vbar:                                       0.004     0.004   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2506.135     2.306   0.1% |
 Apply hamiltonian:                          0.033     0.033   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.020     0.020   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                2502.866    35.297   1.4% ||
  Get Search Direction:                    150.834   150.834   6.0% |-|
  Inner loop:                             2306.580    81.599   3.2% ||
   Energy and gradients:                   193.532    14.836   0.6% |
    Unitary gradients:                      32.580    32.580   1.3% ||
    e/g grid calculations:                 146.116    12.849   0.5% |
     Apply hamiltonian:                    133.267   133.267   5.3% |-|
   Unitary matrix:                           1.874     1.874   0.1% |
   Update Kohn-Sham energy:               2029.575     0.188   0.0% |
    Density:                               104.645     0.096   0.0% |
     Atomic density matrices:                9.550     9.550   0.4% |
     Mix:                                   80.676    80.676   3.2% ||
     Multipole moments:                      1.120     1.120   0.0% |
     Pseudo density:                        13.202    13.127   0.5% |
      Symmetrize density:                    0.075     0.075   0.0% |
    Hamiltonian:                          1924.742     4.824   0.2% |
     Atomic:                                 0.872     0.860   0.0% |
      XC Correction:                         0.012     0.012   0.0% |
     Calculate atomic Hamiltonians:          1.336     1.336   0.1% |
     Communicate:                          149.339   149.339   5.9% |-|
     Hartree integrate/restrict:            69.920    69.920   2.8% ||
     New Kinetic Energy:                    37.542    37.542   1.5% ||
     Poisson:                              396.989    16.975   0.7% |
      Communicate from 1D:                  86.406    86.406   3.4% ||
      Communicate from 2D:                  73.877    73.877   2.9% ||
      Communicate to 1D:                    66.191    66.191   2.6% ||
      Communicate to 2D:                    82.944    82.944   3.3% ||
      FFT 1D:                               24.579    24.579   1.0% |
      FFT 2D:                               46.017    46.017   1.8% ||
     XC 3D grid:                          1255.628  1255.628  50.0% |-------------------|
     vbar:                                   8.292     8.292   0.3% |
  Orthonormalize:                           10.155     0.216   0.0% |
   calc_s_matrix:                            1.744     1.744   0.1% |
   inverse-cholesky:                         1.646     1.646   0.1% |
   projections:                              0.159     0.159   0.0% |
   rotate_psi_s:                             6.390     6.390   0.3% |
 Hamiltonian:                                0.465     0.001   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:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.016     0.016   0.0% |
  Poisson:                                   0.092     0.004   0.0% |
   Communicate from 1D:                      0.021     0.021   0.0% |
   Communicate from 2D:                      0.017     0.017   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.019     0.019   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.300     0.300   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.024     0.000   0.0% |
  Orthonormalize:                            0.024     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.009     0.009   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.011     0.011   0.0% |
 Subspace diag:                              0.417     0.002   0.0% |
  calc_h_matrix:                             0.302     0.044   0.0% |
   Apply hamiltonian:                        0.259     0.259   0.0% |
  diagonalize:                               0.018     0.018   0.0% |
  rotate_psi:                                0.094     0.094   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.785     5.785   0.2% |
-------------------------------------------------------------------
Total:                                              2512.510 100.0%

Memory usage: 655.54 MiB
Date: Fri Sep 22 11:52:28 2023
