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

User:   aes38@compute-35
Date:   Mon Aug 21 10:31:40 2023
Arch:   x86_64
Pid:    645764
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {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: 334.73 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

... initialized

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

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

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

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 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: 334.73 MiB
  Calculator: 121.69 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 41.94 MiB
      Arrays psit_nG: 35.57 MiB
      Eigensolver: 6.35 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 10:34:36   -10.697455  +0.66  -4.77c   -2.0000
iter:   2 10:35:55   -11.332956  -0.14  -4.40c   -2.0000
iter:   3 10:37:08   -11.435319  -0.57  -4.41c   -2.0000
iter:   4 10:38:21   -11.582678  +0.02  -4.33c   -2.0000
iter:   5 10:39:33   -11.643386  +0.90  -4.55c   -2.0000
iter:   6 10:40:58   -11.715741  +1.60  -4.34c   -2.0000
iter:   7 10:42:19   -11.419010  +2.27  -3.50    -2.0000
iter:   8 10:43:37   -11.953447  +0.54  -4.54c   -2.0000
iter:   9 10:44:43   -11.969757  +0.13  -4.33c   -2.0000
iter:  10 10:45:54   -11.980285  -0.10  -4.49c   -2.0000
iter:  11 10:47:05   -11.980370  +0.27  -4.54c   -2.0000
iter:  12 10:48:17   -11.974233  +0.74  -4.79c   -2.0000
iter:  13 10:49:27   -11.979771  +0.69  -4.41c   -2.0000
iter:  14 10:50:45   -11.991801  +0.03  -4.38c   -2.0000
iter:  15 10:51:42   -11.995282  -0.85  -4.42c   -2.0000
iter:  16 10:52:41   -11.995997  -1.30  -4.52c   -2.0000
iter:  17 10:53:46   -11.992442c +0.16  -4.41c   -2.0000
iter:  18 10:54:38   -11.996164c -0.77  -4.58c   -2.0000
iter:  19 10:55:37   -11.996464  -0.92  -4.40c   -2.0000
iter:  20 10:56:35   -11.996117c -0.52  -4.11c   -2.0000
iter:  21 10:57:40   -11.992867c +0.19  -4.53c   -2.0000
iter:  22 10:58:46   -11.996138c -0.34  -4.60c   -2.0000
iter:  23 10:59:33   -11.997456  -1.34  -4.60c   -2.0000
iter:  24 11:00:18   -11.997467c -1.14  -4.45c   -2.0000
iter:  25 11:01:23   -11.997314c -0.79  -4.93c   -2.0000
iter:  26 11:02:29   -11.995168c -0.07  -4.35c   -2.0000
iter:  27 11:03:16   -11.997713c -1.56  -4.47c   -2.0000
iter:  28 11:03:56   -11.997839c -2.43  -3.31    -2.0000
iter:  29 11:04:54   -11.997776c -1.27  -4.18c   -2.0000
iter:  30 11:05:54   -11.997757c -1.15  -4.00    -2.0000
iter:  31 11:06:52   -11.997407c -0.72  -4.05c   -2.0000
iter:  32 11:07:38   -11.997972c -2.55  -4.39c   -2.0000
iter:  33 11:08:18   -11.997988c -2.56  -4.09c   -2.0000
iter:  34 11:09:04   -11.997983c -1.92  -4.25c   -2.0000
iter:  35 11:10:04   -11.997717c -0.97  -4.71c   -2.0000
iter:  36 11:10:45   -11.998011c -2.50  -4.22c   -2.0000
iter:  37 11:11:05   -11.998022c -3.77  -4.39c   -2.0000
iter:  38 11:11:50   -11.998023c -2.80  -4.42c   -2.0000
iter:  39 11:12:44   -11.998017c -2.35  -4.59c   -2.0000
iter:  40 11:13:29   -11.998002c -2.01  -4.72c   -2.0000
iter:  41 11:13:50   -11.998030c -3.53  -4.59c   -2.0000
iter:  42 11:14:11   -11.998031c -3.30  -4.46c   -2.0000
iter:  43 11:14:32   -11.998031c -3.16  -4.33c   -2.0000
iter:  44 11:15:25   -11.998020c -2.33  -4.31c   -2.0000
iter:  45 11:15:46   -11.998034c -4.48  -4.67c   -2.0000
iter:  46 11:16:07   -11.998034c -4.62  -5.06c   -2.0000
iter:  47 11:16:28   -11.998034c -3.76  -4.57c   -2.0000
iter:  48 11:16:48   -11.998028c -2.65  -4.39c   -2.0000
iter:  49 11:17:09   -11.998034c -4.23  -4.96c   -2.0000
iter:  50 11:17:29   -11.998034c -5.17  -5.12c   -2.0000
iter:  51 11:18:29   -11.998035c -4.04  -4.62c   -2.0000
iter:  52 11:19:40   -11.996505c -0.47  -4.49c   -2.0000
iter:  53 11:20:45   -11.998034c -3.64  -4.32c   -2.0000
iter:  54 11:21:06   -11.998032c -2.92  -4.76c   -2.0000
iter:  55 11:21:59   -11.998034c -3.38  -3.59    -2.0000
iter:  56 11:22:58   -11.998020c -2.21  -4.49c   -2.0000
iter:  57 11:23:56   -11.998014c -2.06  -4.61c   -2.0000
iter:  58 11:25:08   -11.997934c -1.42  -4.77c   -2.0000
iter:  59 11:26:28   -11.997618c -0.93  -4.81c   -2.0000
iter:  60 11:27:40   -11.997974c -1.62  -4.53c   -2.0000
iter:  61 11:28:45   -11.998015c -1.32  -4.50c   -2.0000
iter:  62 11:30:17   -11.911179  +1.47  -4.41c   -2.0000
iter:  63 11:31:50   -11.994362  +0.14  -4.16c   -2.0000
iter:  64 11:32:55   -11.993259  +0.25  -4.43c   -2.0000
iter:  65 11:34:26   -11.998589  -0.68  -4.41c   -2.0000
iter:  66 11:35:44   -11.986144  +0.72  -4.53c   -2.0000
iter:  67 11:37:15   -12.000736  -0.26  -4.57c   -2.0000
iter:  68 11:38:33   -11.996014  +0.45  -4.40c   -2.0000
iter:  69 11:39:55   -12.001748  +0.22  -4.52c   -2.0000
iter:  70 11:41:38   -11.986789  +0.85  -4.08c   -2.0000
iter:  71 11:42:57   -12.008762  -0.34  -4.79c   -2.0000
iter:  72 11:44:21   -12.009246  -0.14  -4.73c   -2.0000
iter:  73 11:45:51   -12.004524  +0.47  -3.90    -2.0000
iter:  74 11:47:21   -12.011275  -0.31  -4.91c   -2.0000
iter:  75 11:48:44   -12.012915  -0.76  -4.21c   -2.0000
iter:  76 11:50:08   -12.010986c +0.03  -4.59c   -2.0000
iter:  77 11:51:19   -12.013440c -0.63  -3.18    -2.0000
iter:  78 11:52:29   -12.013592c -0.64  -4.65c   -2.0000
iter:  79 11:53:39   -12.013076c -0.28  -4.71c   -2.0000
iter:  80 11:55:02   -12.013338c -0.33  -4.09c   -2.0000
iter:  81 11:56:25   -12.014568c -1.75  -4.14c   -2.0000
iter:  82 11:57:29   -12.014556c -1.35  -4.78c   -2.0000
iter:  83 11:58:40   -12.014522c -1.08  -4.57c   -2.0000
iter:  84 12:00:09   -12.013211c -0.24  -4.73c   -2.0000
iter:  85 12:01:33   -12.014832c -2.22  -4.42c   -2.0000
iter:  86 12:02:43   -12.014860c -2.71  -4.47c   -2.0000
iter:  87 12:04:13   -12.014834c -1.62  -4.06c   -2.0000
iter:  88 12:05:56   -12.014204c -0.57  -4.98c   -2.0000
iter:  89 12:07:19   -12.014902c -2.12  -4.45c   -2.0000
iter:  90 12:07:58   -12.014926c -3.74  -3.95    -2.0000
iter:  91 12:08:48   -12.014907c -1.97  -4.86c   -2.0000
iter:  92 12:09:46   -12.014914c -1.98  -4.31c   -2.0000
iter:  93 12:11:08   -12.014827c -1.39  -4.27c   -2.0000
iter:  94 12:12:19   -12.014945c -2.78  -4.87c   -2.0000
iter:  95 12:12:39   -12.014951c -3.71  -4.35c   -2.0000
iter:  96 12:12:58   -12.014949c -2.89  -4.12c   -2.0000
iter:  97 12:13:49   -12.014933c -2.12  -4.48c   -2.0000
iter:  98 12:14:42   -12.014953c -3.60  -3.15    -2.0000
iter:  99 12:15:01   -12.014954c -4.52  -4.84c   -2.0000
iter: 100 12:15:21   -12.014954c -3.57  -4.48c   -2.0000
iter: 101 12:15:42   -12.014954c -3.34  -4.59c   -2.0000
iter: 102 12:16:02   -12.014954c -3.52  -4.57c   -2.0000
iter: 103 12:16:23   -12.014955c -5.10  -5.06c   -2.0000
iter: 104 12:16:43   -12.014955c -4.61  -5.00c   -2.0000
iter: 105 12:17:03   -12.014955c -4.25  -4.81c   -2.0000
iter: 106 12:18:02   -12.014951c -2.83  -4.53c   -2.0000
iter: 107 12:18:22   -12.014955c -4.97  -4.90c   -2.0000
iter: 108 12:18:42   -12.014955c -5.02  -4.87c   -2.0000
iter: 109 12:19:40   -12.014955c -4.20  -4.43c   -2.0000
iter: 110 12:20:00   -12.014955c -5.35  -4.94c   -2.0000
iter: 111 12:20:20   -12.014955c -4.22  -4.53c   -2.0000
iter: 112 12:20:41   -12.014955c -4.44  -5.27c   -2.0000
iter: 113 12:21:03   -12.014955c -4.46  -5.44c   -2.0000
iter: 114 12:22:01   -12.014955c -4.15  -4.61c   -2.0000
iter: 115 12:22:21   -12.014955c -5.22  -5.03c   -2.0000
iter: 116 12:22:42   -12.014955c -5.18  -4.76c   -2.0000
iter: 117 12:23:40   -12.014955c -3.91  -4.67c   -2.0000
iter: 118 12:23:59   -12.014955c -4.79  -5.04c   -2.0000
iter: 119 12:24:57   -12.014955c -4.72  -5.14c   -2.0000
iter: 120 12:25:17   -12.014955c -4.78  -4.72c   -2.0000
iter: 121 12:26:13   -12.014954c -3.62  -5.14c   -2.0000
iter: 122 12:27:10   -12.014955c -5.72  -4.34c   -2.0000
iter: 123 12:27:30   -12.014955c -5.69  -5.62c   -2.0000
iter: 124 12:27:51   -12.014955c -5.95  -5.28c   -2.0000
iter: 125 12:28:11   -12.014955c -5.02  -5.46c   -2.0000
iter: 126 12:28:31   -12.014955c -5.55  -5.39c   -2.0000
iter: 127 12:28:51   -12.014955c -5.38  -5.12c   -2.0000
iter: 128 12:29:11   -12.014955c -4.64  -5.23c   -2.0000
iter: 129 12:29:30   -12.014955c -6.12  -5.62c   -2.0000
iter: 130 12:29:51   -12.014955c -7.50c -6.35c   -2.0000

Occupied states converged after 825 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  12:29:58  -12.778380     2.6e+01
iter:   2  12:30:08  -12.871460     4.3e+01
iter:   3  12:30:18  -12.722546     6.4e+02
iter:   4  12:30:29  -12.873321     2.1e+02
iter:   5  12:30:39  -12.692866     7.5e+02
iter:   6  12:30:50  -12.827175     3.2e+02
iter:   7  12:31:00  -12.887372     1.2e+02
iter:   8  12:31:10  -12.904965     3.7e+01
iter:   9  12:31:19  -12.552080     1.1e+03
iter:  10  12:31:30  -12.523778     1.2e+03
iter:  11  12:31:41  -12.563191     1.2e+03
iter:  12  12:31:50  -12.438424     1.6e+03
iter:  13  12:32:01  -12.341406     1.9e+03
iter:  14  12:32:11  -12.017660     2.9e+03
iter:  15  12:32:21  -12.431711     1.6e+03
iter:  16  12:32:32  -12.710250     8.0e+02
iter:  17  12:32:42  -12.828299     4.5e+02
iter:  18  12:32:53  -12.866220     3.5e+02
iter:  19  12:33:03  -12.953491     9.4e+01
iter:  20  12:33:14  -12.957919     8.7e+01
iter:  21  12:33:24  -12.986653     8.6e+00
iter:  22  12:33:34  -12.633025     1.1e+03
iter:  23  12:33:45  -12.948585     6.4e+01
iter:  24  12:33:56  -12.964995     4.7e+01
iter:  25  12:34:06  -12.980654     4.0e+01
iter:  26  12:34:17  -12.768855     6.5e+02
iter:  27  12:34:27  -12.977553     4.3e+01
iter:  28  12:34:37  -12.990127     9.0e+00
iter:  29  12:34:48  -12.989400     8.5e+00
iter:  30  12:34:58  -12.924940     2.0e+02
iter:  31  12:35:08  -12.966695     6.1e+01
iter:  32  12:35:18  -12.985023     3.1e+00
iter:  33  12:35:28  -12.980823     1.8e+01
iter:  34  12:35:39  -12.973607     3.7e+01
iter:  35  12:35:49  -12.812281     5.2e+02
iter:  36  12:35:59  -12.974273     2.6e+01
iter:  37  12:36:08  -12.980631     1.4e+01
iter:  38  12:36:19  -12.974892     3.3e+01
iter:  39  12:36:29  -12.961091     6.2e+01
iter:  40  12:36:39  -12.655484     8.7e+02
iter:  41  12:36:50  -12.941413     1.0e+02
iter:  42  12:36:59  -12.982315     8.4e-01
iter:  43  12:37:09  -12.982225     2.4e+00
iter:  44  12:37:19  -12.962364     6.2e+01
iter:  45  12:37:30  -12.971329     2.6e+01
iter:  46  12:37:40  -12.979374     4.6e+00
iter:  47  12:37:51  -12.978116     8.6e+00
iter:  48  12:38:01  -12.966405     4.0e+01
iter:  49  12:38:11  -12.977763     8.5e+00
iter:  50  12:38:22  -12.979006     5.6e+00
iter:  51  12:38:32  -12.977090     1.1e+01
iter:  52  12:38:42  -12.974206     1.7e+01
iter:  53  12:38:52  -12.932114     1.2e+02
iter:  54  12:39:01  -12.975123     6.2e+00
iter:  55  12:39:11  -12.978438     1.4e+00
iter:  56  12:39:21  -12.977422     4.1e+00
iter:  57  12:39:31  -12.974157     7.9e+00
iter:  58  12:39:41  -12.762471     6.1e+02
iter:  59  12:39:52  -12.967644     2.2e+01
iter:  60  12:40:02  -12.976092     3.8e-01
iter:  61  12:40:12  -12.976392     5.2e-01
iter:  62  12:40:23  -12.968826     1.3e+01
iter:  63  12:40:33  -12.900017     1.9e+02
iter:  64  12:40:43  -12.967387     8.0e+00
iter:  65  12:40:52  -12.971349     2.5e+00
iter:  66  12:41:02  -12.969350     8.2e+00
iter:  67  12:41:13  -12.967873     5.2e+00
iter:  68  12:41:23  -12.948439     4.3e+01
iter:  69  12:41:34  -12.962510     9.9e+00
iter:  70  12:41:44  -12.964649     7.8e+00
iter:  71  12:41:55  -12.964996     3.9e+00
iter:  72  12:42:04  -12.963146     2.9e+00
iter:  73  12:42:14  -12.963997     2.0e+00
iter:  74  12:42:24  -12.964105     2.2e+00
iter:  75  12:42:34  -12.959063     1.7e+01
iter:  76  12:42:43  -12.963175     4.4e+00
iter:  77  12:42:53  -12.964003     9.4e-01
iter:  78  12:43:03  -12.963267     2.9e+00
iter:  79  12:43:13  -12.961795     4.6e+00
iter:  80  12:43:24  -12.960359     9.5e+00
iter:  81  12:43:34  -12.963040     2.0e+00
iter:  82  12:43:44  -12.963476     6.6e-01
iter:  83  12:43:54  -12.963457     9.4e-01
iter:  84  12:44:04  -12.959085     1.2e+01
iter:  85  12:44:14  -12.963282     6.5e-01
iter:  86  12:44:24  -12.963463     4.4e-01
iter:  87  12:44:34  -12.963231     1.0e+00
iter:  88  12:44:44  -12.962405     3.4e+00
iter:  89  12:44:53  -12.961343     5.2e+00
iter:  90  12:45:03  -12.963180     2.6e-01
iter:  91  12:45:13  -12.963338     3.5e-01
iter:  92  12:45:23  -12.963137     1.1e+00
iter:  93  12:45:33  -12.962635     2.0e+00
iter:  94  12:45:43  -12.957770     1.3e+01
iter:  95  12:45:54  -12.962757     4.8e-01
iter:  96  12:46:02  -12.963039     1.3e-01
iter:  97  12:46:09  -12.962745     1.2e+00
iter:  98  12:46:17  -12.962039     2.9e+00
iter:  99  12:46:24  -12.962611     5.9e-01
iter: 100  12:46:32  -12.962904     8.9e-02
iter: 101  12:46:40  -12.962646     8.4e-01
iter: 102  12:46:48  -12.960622     6.8e+00
iter: 103  12:46:56  -12.962802     8.4e-01
iter: 104  12:47:03  -12.963123     4.4e-02
iter: 105  12:47:10  -12.962956     4.5e-01
iter: 106  12:47:18  -12.962857     6.0e-01
iter: 107  12:47:25  -12.958744     1.0e+01
iter: 108  12:47:33  -12.962595     6.6e-01
iter: 109  12:47:40  -12.962892     5.2e-02
iter: 110  12:47:47  -12.962637     6.4e-01
iter: 111  12:47:54  -12.961547     3.3e+00
iter: 112  12:48:02  -12.962440     7.5e-01
iter: 113  12:48:09  -12.962724     1.1e-01
iter: 114  12:48:15  -12.962557     5.6e-01
iter: 115  12:48:23  -12.962639     3.1e-01
iter: 116  12:48:30  -12.960005     7.1e+00
iter: 117  12:48:38  -12.962619     1.9e-01
iter: 118  12:48:45  -12.962708     2.2e-02
iter: 119  12:48:53  -12.962592     3.2e-01
iter: 120  12:49:01  -12.962516     4.9e-01
iter: 121  12:49:08  -12.962440     4.9e-01
iter: 122  12:49:15  -12.962645     2.0e-02
iter: 123  12:49:23  -12.962634     1.3e-01
iter: 124  12:49:31  -12.962621     1.8e-01
iter: 125  12:49:38  -12.962487     4.0e-01
iter: 126  12:49:45  -12.962648     2.1e-02
iter: 127  12:49:52  -12.962662     1.4e-02
iter: 128  12:50:00  -12.962636     6.7e-02
iter: 129  12:50:07  -12.962099     1.6e+00
iter: 130  12:50:15  -12.962607     9.4e-02
iter: 131  12:50:22  -12.962636     5.4e-02
iter: 132  12:50:30  -12.962576     2.3e-01
iter: 133  12:50:37  -12.962593     1.8e-01
iter: 134  12:50:45  -12.962346     7.7e-01
iter: 135  12:50:52  -12.962639     1.5e-02
iter: 136  12:50:59  -12.962657     1.6e-02
iter: 137  12:51:07  -12.962658     7.9e-02
iter: 138  12:51:14  -12.962530     4.3e-01
iter: 139  12:51:21  -12.962601     1.0e-01
iter: 140  12:51:29  -12.962641     2.9e-02
iter: 141  12:51:36  -12.962585     2.3e-01
iter: 142  12:51:43  -12.961744     2.5e+00
iter: 143  12:51:50  -12.962641     6.3e-02
iter: 144  12:51:58  -12.962662     3.2e-03
iter: 145  12:52:05  -12.962614     1.1e-01
iter: 146  12:52:12  -12.962596     1.3e-01
iter: 147  12:52:20  -12.962548     1.8e-01
iter: 148  12:52:28  -12.962613     6.3e-03
iter: 149  12:52:35  -12.962602     5.1e-02
iter: 150  12:52:43  -12.962602     6.8e-02
iter: 151  12:52:49  -12.962316     8.9e-01
iter: 152  12:52:57  -12.962627     1.1e-02
iter: 153  12:53:04  -12.962631     1.2e-02
iter: 154  12:53:11  -12.962616     5.4e-02
iter: 155  12:53:18  -12.962444     5.3e-01
iter: 156  12:53:26  -12.962612     3.7e-02
iter: 157  12:53:34  -12.962621     1.4e-02
iter: 158  12:53:41  -12.962597     6.7e-02
iter: 159  12:53:49  -12.962576     9.2e-02
iter: 160  12:53:56  -12.962397     5.6e-01
iter: 161  12:54:03  -12.962584     6.3e-03
iter: 162  12:54:10  -12.962569     6.2e-02
iter: 163  12:54:18  -12.962517     2.0e-01
iter: 164  12:54:25  -12.962477     2.4e-01
iter: 165  12:54:33  -12.961774     1.9e+00
iter: 166  12:54:40  -12.962490     5.7e-02
iter: 167  12:54:47  -12.962523     2.2e-02
iter: 168  12:54:55  -12.962465     2.3e-01
iter: 169  12:55:02  -12.962395     4.1e-01
iter: 170  12:55:10  -12.962266     6.1e-01
iter: 171  12:55:17  -12.962487     3.6e-02
iter: 172  12:55:25  -12.962526     3.9e-02
iter: 173  12:55:33  -12.962510     1.5e-01
iter: 174  12:55:41  -12.962435     1.7e-01
iter: 175  12:55:49  -12.959745     6.6e+00
iter: 176  12:55:56  -12.961520     7.7e-01
iter: 177  12:56:03  -12.961448     6.1e-01
iter: 178  12:56:11  -12.960473     2.8e+00
iter: 179  12:56:18  -12.957166     1.2e+01
iter: 180  12:56:26  -12.960620     6.6e-01
iter: 181  12:56:33  -12.960900     6.0e-01
iter: 182  12:56:40  -12.961098     4.2e-01
iter: 183  12:56:48  -12.958801     5.8e+00
iter: 184  12:56:56  -12.960500     9.9e-01
iter: 185  12:57:02  -12.960886     1.6e-01
iter: 186  12:57:10  -12.961037     1.4e-01
iter: 187  12:57:17  -12.955467     1.7e+01
iter: 188  12:57:25  -12.961249     2.1e-01
iter: 189  12:57:32  -12.961358     1.0e-02
iter: 190  12:57:40  -12.961383     9.9e-02
iter: 191  12:57:43  -12.960316     3.0e+00
iter: 192  12:57:44  -12.961130     5.5e-01
iter: 193  12:57:45  -12.961215     7.8e-02
iter: 194  12:57:47  -12.960723     9.4e-01
iter: 195  12:57:48  -12.960286     1.6e+00
iter: 196  12:57:49  -12.956180     1.2e+01
iter: 197  12:57:50  -12.959844     1.1e+00
iter: 198  12:57:51  -12.960208     2.2e-01
iter: 199  12:57:52  -12.959835     6.3e-01
iter: 200  12:57:53  -12.959408     1.5e+00
iter: 201  12:57:54  -12.958706     2.8e+00
iter: 202  12:57:55  -12.959880     3.4e-02
iter: 203  12:57:57  -12.959944     1.4e-02
iter: 204  12:57:58  -12.960019     1.5e-01
iter: 205  12:57:59  -12.959465     1.7e+00
iter: 206  12:58:00  -12.960037     8.3e-02
iter: 207  12:58:01  -12.960063     7.8e-03
iter: 208  12:58:02  -12.959996     1.4e-01
iter: 209  12:58:03  -12.959950     1.6e-01
iter: 210  12:58:04  -12.958730     3.2e+00
iter: 211  12:58:06  -12.959843     1.7e-01
iter: 212  12:58:07  -12.959911     3.8e-02
iter: 213  12:58:08  -12.959765     3.0e-01
iter: 214  12:58:09  -12.959503     8.5e-01
iter: 215  12:58:10  -12.959638     1.7e-01
iter: 216  12:58:11  -12.959735     3.7e-02
iter: 217  12:58:12  -12.959724     1.6e-01
iter: 218  12:58:13  -12.959486     8.0e-01
iter: 219  12:58:14  -12.959767     6.7e-02
iter: 220  12:58:16  -12.959806     1.1e-02
iter: 221  12:58:17  -12.959783     9.2e-02
iter: 222  12:58:18  -12.959768     1.2e-01
iter: 223  12:58:19  -12.959561     6.0e-01
iter: 224  12:58:20  -12.959785     1.2e-02
iter: 225  12:58:21  -12.959798     8.4e-03
iter: 226  12:58:22  -12.959792     2.7e-02
iter: 227  12:58:23  -12.959727     1.6e-01
iter: 228  12:58:25  -12.959458     7.9e-01
iter: 229  12:58:26  -12.959751     1.9e-02
iter: 230  12:58:27  -12.959763     1.8e-02
iter: 231  12:58:28  -12.959754     5.8e-02
iter: 232  12:58:29  -12.959459     9.0e-01
iter: 233  12:58:30  -12.959754     7.0e-02
iter: 234  12:58:31  -12.959783     8.0e-03
iter: 235  12:58:32  -12.959770     5.5e-02
iter: 236  12:58:33  -12.959738     1.6e-01
iter: 237  12:58:34  -12.959740     1.6e-01
iter: 238  12:58:35  -12.959794     1.0e-02
iter: 239  12:58:36  -12.959790     3.6e-02
iter: 240  12:58:37  -12.959788     4.6e-02
iter: 241  12:58:39  -12.959583     5.7e-01
iter: 242  12:58:40  -12.959797     1.2e-02
iter: 243  12:58:41  -12.959802     1.3e-02
iter: 244  12:58:42  -12.959758     1.4e-01
iter: 245  12:58:43  -12.959784     5.7e-02
iter: 246  12:58:45  -12.959799     1.9e-02
iter: 247  12:58:46  -12.959799     1.6e-02
iter: 248  12:58:47  -12.959793     3.1e-02
iter: 249  12:58:48  -12.959799     1.4e-02
iter: 250  12:58:49  -12.959804     6.0e-03
iter: 251  12:58:50  -12.959802     1.8e-02
iter: 252  12:58:51  -12.959808     3.5e-03
iter: 253  12:58:52  -12.959812     2.0e-03
iter: 254  12:58:53  -12.959813     4.9e-03
iter: 255  12:58:54  -12.959804     4.0e-02
iter: 256  12:58:55  -12.959818     1.4e-03
iter: 257  12:58:56  -12.959818     5.1e-04
iter: 258  12:58:58  -12.959817     4.3e-03
iter: 259  12:58:59  -12.959814     9.9e-03
iter: 260  12:59:00  -12.959816     1.9e-03
iter: 261  12:59:01  -12.959817     3.3e-04

Unoccupied orbitals converged after 261 iterations

Converged after 130 iterations.

Dipole moment: (-0.394703, -0.228481, 0.323886) |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, -0.008052)
   2 H  ( 0.000000,  0.000000, -0.008052)
   3 H  ( 0.000000,  0.000000, -0.000603)

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

Kinetic:        +18.036450
Potential:      -17.454057
External:        +0.000000
XC:             -12.847046
Entropy (-ST):   +0.000000
Local:           +0.249697
SIC:             +0.000000
--------------------------
Free energy:    -12.014955
Extrapolated:   -12.014955

Spin contamination: 0.017089 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.86943    1.00000    -27.10791    1.00000
    1    -16.09102    1.00000    -16.60232    1.00000
    2    -15.73546    1.00000    -16.45248    1.00000
    3    -10.13001    0.00000    -13.69589    1.00000
    4     -2.08311    0.00000     -2.97500    0.00000
    5     -0.38518    0.00000     -1.60572    1.00000
    6      0.03854    0.00000     -1.21751    0.00000
    7      0.19646    0.00000     -0.76059    0.00000
    8      0.41899    0.00000     -0.39769    0.00000
    9      0.48978    0.00000     -0.39027    0.00000
   10      0.57677    0.00000     -0.18906    0.00000
   11      0.70383    0.00000     -0.08864    0.00000
   12      0.74395    0.00000      0.10315    0.00000
   13      0.79670    0.00000      0.11704    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.429     0.429   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.968     0.018   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:                                0.188     0.188   0.0% |
 Hartree integrate/restrict:                 0.202     0.202   0.0% |
 Poisson:                                    0.683     0.034   0.0% |
  Communicate from 1D:                       0.117     0.117   0.0% |
  Communicate from 2D:                       0.081     0.081   0.0% |
  Communicate to 1D:                         0.100     0.100   0.0% |
  Communicate to 2D:                         0.127     0.127   0.0% |
  FFT 1D:                                    0.088     0.088   0.0% |
  FFT 2D:                                    0.137     0.137   0.0% |
 XC 3D grid:                                 2.864     2.864   0.0% |
 vbar:                                       0.011     0.011   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                8827.455    11.904   0.1% |
 Apply hamiltonian:                          0.151     0.151   0.0% |
 Direct Minimisation step:                8812.862   312.468   3.5% ||
  Get Search Direction:                   2982.361  2982.361  33.7% |------------|
  Gradient unoccupied orbitals:            245.831    56.449   0.6% |
   Apply hamiltonian:                      161.497   161.497   1.8% ||
   Orthonormalize:                          27.886     0.090   0.0% |
    calc_s_matrix:                           4.507     4.507   0.1% |
    inverse-cholesky:                       13.605    13.605   0.2% |
    projections:                             0.054     0.054   0.0% |
    rotate_psi_s:                            9.630     9.630   0.1% |
  Inner loop:                             5253.396   100.215   1.1% |
   Energy and gradients:                  1330.153     8.568   0.1% |
    Unitary gradients:                     113.210   113.210   1.3% ||
    e/g grid calculations:                1208.376    10.347   0.1% |
     Apply hamiltonian:                   1198.029  1198.029  13.5% |----|
   Unitary matrix:                           0.720     0.720   0.0% |
   Update Kohn-Sham energy:               3822.308     0.053   0.0% |
    Density:                               313.284     0.030   0.0% |
     Atomic density matrices:               35.226    35.226   0.4% |
     Mix:                                  242.350   242.350   2.7% ||
     Multipole moments:                     14.182    14.182   0.2% |
     Pseudo density:                        21.495    21.464   0.2% |
      Symmetrize density:                    0.032     0.032   0.0% |
    Hamiltonian:                          3508.971     2.559   0.0% |
     Atomic:                                 0.325     0.321   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.443     0.443   0.0% |
     Communicate:                          127.952   127.952   1.4% ||
     Hartree integrate/restrict:           118.450   118.450   1.3% ||
     New Kinetic Energy:                   385.891   385.891   4.4% |-|
     Poisson:                              471.310    35.423   0.4% |
      Communicate from 1D:                  73.335    73.335   0.8% |
      Communicate from 2D:                  77.145    77.145   0.9% |
      Communicate to 1D:                    64.614    64.614   0.7% |
      Communicate to 2D:                    75.851    75.851   0.9% |
      FFT 1D:                               44.475    44.475   0.5% |
      FFT 2D:                              100.468   100.468   1.1% |
     XC 3D grid:                          2394.198  2394.198  27.1% |----------|
     vbar:                                   7.843     7.843   0.1% |
  Orthonormalize:                           18.805     0.062   0.0% |
   calc_s_matrix:                            3.157     3.157   0.0% |
   inverse-cholesky:                        10.600    10.600   0.1% |
   projections:                              0.035     0.035   0.0% |
   rotate_psi_s:                             4.951     4.951   0.1% |
 Inner loop:                                 2.348     0.190   0.0% |
  Energy and gradients:                      0.187     0.009   0.0% |
   Unitary gradients:                        0.018     0.018   0.0% |
   e/g grid calculations:                    0.160     0.008   0.0% |
    Apply hamiltonian:                       0.152     0.152   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.971     0.000   0.0% |
   Density:                                  0.147     0.000   0.0% |
    Atomic density matrices:                 0.020     0.020   0.0% |
    Mix:                                     0.110     0.110   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.017     0.017   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.824     0.005   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.054     0.054   0.0% |
    Hartree integrate/restrict:              0.050     0.050   0.0% |
    New Kinetic Energy:                      0.043     0.043   0.0% |
    Poisson:                                 0.241     0.013   0.0% |
     Communicate from 1D:                    0.042     0.042   0.0% |
     Communicate from 2D:                    0.036     0.036   0.0% |
     Communicate to 1D:                      0.035     0.035   0.0% |
     Communicate to 2D:                      0.041     0.041   0.0% |
     FFT 1D:                                 0.023     0.023   0.0% |
     FFT 2D:                                 0.051     0.051   0.0% |
    XC 3D grid:                              1.413     1.413   0.0% |
    vbar:                                    0.019     0.019   0.0% |
 Orthonormalize:                             0.189     0.000   0.0% |
  Orthonormalize:                            0.189     0.000   0.0% |
   calc_s_matrix:                            0.028     0.028   0.0% |
   inverse-cholesky:                         0.084     0.084   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.077     0.077   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      13.792    13.792   0.2% |
-------------------------------------------------------------------
Total:                                              8845.646 100.0%

Memory usage: 1.16 GiB
Date: Mon Aug 21 12:59:06 2023
