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

User:   aes38@compute-32
Date:   Sun Aug 20 14:03:50 2023
Arch:   x86_64
Pid:    1435017
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/startfd/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: 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: {force_complex_dtype: True,
         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: 340.22 MiB
  Calculator: 163.61 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: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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: True,
                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: 447.65 MiB
  Calculator: 163.61 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: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 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                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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 14:06:32   -10.311952  +0.66  -4.31c   -2.0000
iter:   2 14:07:53   -10.937573  -0.16  -4.04c   -2.0000
iter:   3 14:09:23   -11.028266  -0.65  -4.07c   -2.0000
iter:   4 14:11:38   -11.152553  -0.04  -3.39    -2.0000
iter:   5 14:13:36   -11.227046  +0.64  -3.85    -2.0000
iter:   6 14:15:42   -11.341575  +1.01  -3.95    -2.0000
iter:   7 14:20:15   -10.833259  +2.35  -4.19c   -2.0000
iter:   8 14:22:58   -11.348611  +1.75  -3.82    -2.0000
iter:   9 14:25:11   -11.527731  +1.04  -4.40c   -2.0000
iter:  10 14:27:36   -11.563644  +1.03  -4.20c   -2.0000
iter:  11 14:29:50   -11.503418  +1.58  -4.83c   -2.0000
iter:  12 14:31:51   -11.588425  +0.78  -4.52c   -2.0000
iter:  13 14:33:48   -11.603259  +0.17  -5.00c   -2.0000
iter:  14 14:35:54   -11.598329  +0.70  -3.32    -2.0000
iter:  15 14:38:19   -11.544962  +1.43  -4.49c   -2.0000
iter:  16 14:40:30   -11.621138  -0.10  -3.44    -2.0000
iter:  17 14:42:35   -11.622425  +0.17  -4.34c   -2.0000
iter:  18 14:45:43   -11.078334  +2.25  -4.54c   -2.0000
iter:  19 14:48:10   -11.404571  +1.90  -4.49c   -2.0000
iter:  20 14:50:38   -11.634676  +1.10  -4.68c   -2.0000
iter:  21 14:53:11   -11.649433  +1.03  -4.28c   -2.0000
iter:  22 14:55:50   -11.493223  +1.94  -4.46c   -2.0000
iter:  23 14:58:34   -10.989005  +2.43  -4.83c   -2.0000
iter:  24 15:01:04   -11.817169  +0.99  -3.13    -2.0000
iter:  25 15:03:29   -11.848557  +1.42  -4.41c   -2.0000
iter:  26 15:06:01   -11.906230  +1.21  -4.97c   -2.0000
iter:  27 15:08:29   -11.700854  +1.98  -4.50c   -2.0000
iter:  28 15:10:57   -11.975883  -0.50  -4.73c   -2.0000
iter:  29 15:13:06   -11.980163  -0.29  -5.27c   -2.0000
iter:  30 15:15:19   -11.975292  +0.68  -4.65c   -2.0000
iter:  31 15:17:38   -11.889245  +1.52  -5.14c   -2.0000
iter:  32 15:20:00   -11.986567  +0.11  -4.57c   -2.0000
iter:  33 15:22:24   -11.991862  -0.65  -5.41c   -2.0000
iter:  34 15:24:40   -11.991067  +0.08  -4.52c   -2.0000
iter:  35 15:27:08   -11.986920  +0.45  -4.74c   -2.0000
iter:  36 15:29:25   -11.969553  +0.98  -4.71c   -2.0000
iter:  37 15:31:38   -11.996073  -1.02  -4.54c   -2.0000
iter:  38 15:33:25   -11.996622  -1.63  -5.06c   -2.0000
iter:  39 15:35:02   -11.996555c -0.54  -4.82c   -2.0000
iter:  40 15:36:44   -11.990528  +0.37  -4.29c   -2.0000
iter:  41 15:38:19   -11.997058  -0.86  -4.14c   -2.0000
iter:  42 15:38:58   -11.997525  -2.47  -5.54c   -2.0000
iter:  43 15:39:40   -11.997305c -0.95  -5.20c   -2.0000
iter:  44 15:40:22   -11.997235c -0.79  -5.56c   -2.0000
iter:  45 15:41:25   -11.992649  +0.29  -5.11c   -2.0000
iter:  46 15:42:10   -11.997807  -1.99  -5.07c   -2.0000
iter:  47 15:42:52   -11.997881  -2.02  -4.49c   -2.0000
iter:  48 15:43:34   -11.997820c -1.28  -4.80c   -2.0000
iter:  49 15:44:13   -11.997190c -0.59  -4.94c   -2.0000
iter:  50 15:44:55   -11.997982c -2.08  -4.77c   -2.0000
iter:  51 15:45:32   -11.998017c -2.80  -5.01c   -2.0000
iter:  52 15:46:15   -11.997997c -1.90  -4.95c   -2.0000
iter:  53 15:46:51   -11.997963c -1.52  -4.62c   -2.0000
iter:  54 15:47:28   -11.998038c -2.49  -5.27c   -2.0000
iter:  55 15:48:05   -11.998052c -3.19  -4.97c   -2.0000
iter:  56 15:48:41   -11.998042c -2.21  -5.17c   -2.0000
iter:  57 15:49:13   -11.998024c -1.90  -5.13c   -2.0000
iter:  58 15:49:44   -11.998058c -2.54  -5.33c   -2.0000
iter:  59 15:50:21   -11.998066c -3.00  -5.11c   -2.0000
iter:  60 15:50:47   -11.998061c -2.45  -5.04c   -2.0000
iter:  61 15:51:28   -11.998069c -2.54  -4.85c   -2.0000
iter:  62 15:52:10   -11.997885c -1.12  -4.57c   -2.0000
iter:  63 15:52:55   -11.997973c -1.26  -4.87c   -2.0000
iter:  64 15:54:03   -11.997551c -0.77  -5.61c   -2.0000
iter:  65 15:55:05   -11.997281c -0.56  -5.38c   -2.0000
iter:  66 15:56:00   -11.992973  +0.29  -4.97c   -2.0000
iter:  67 15:57:09   -11.956227  +1.11  -4.70c   -2.0000
iter:  68 15:58:10   -11.756976  +1.95  -5.43c   -2.0000
iter:  69 15:59:14   -11.917115  +1.51  -5.57c   -2.0000
iter:  70 16:00:20   -12.002695  -0.92  -5.53c   -2.0000
iter:  71 16:01:11   -12.003500  -0.66  -4.84c   -2.0000
iter:  72 16:02:04   -12.003878c -0.02  -4.41c   -2.0000
iter:  73 16:03:02   -11.980012  +0.95  -4.39c   -2.0000
iter:  74 16:03:50   -12.004864  +0.01  -5.14c   -2.0000
iter:  75 16:04:54   -12.008153  -0.51  -5.25c   -2.0000
iter:  76 16:05:47   -12.007891c -0.11  -4.71c   -2.0000
iter:  77 16:06:47   -11.909098  +1.41  -5.11c   -2.0000
iter:  78 16:07:41   -12.009978  -0.15  -4.56c   -2.0000
iter:  79 16:08:29   -12.012679  -1.82  -4.79c   -2.0000
iter:  80 16:09:16   -12.012667c -1.01  -4.22c   -2.0000
iter:  81 16:09:57   -12.012983c -0.99  -5.20c   -2.0000
iter:  82 16:10:55   -12.004006  +0.50  -5.12c   -2.0000
iter:  83 16:11:44   -12.013323  -1.13  -4.67c   -2.0000
iter:  84 16:12:23   -12.013620  -1.94  -5.18c   -2.0000
iter:  85 16:13:15   -12.012951c -0.50  -4.68c   -2.0000
iter:  86 16:14:07   -12.013152c -0.56  -4.88c   -2.0000
iter:  87 16:15:06   -11.997929  +0.69  -4.32c   -2.0000
iter:  88 16:16:00   -12.014369  -1.90  -4.91c   -2.0000
iter:  89 16:16:38   -12.014490  -2.31  -4.95c   -2.0000
iter:  90 16:17:32   -12.014060c -0.64  -4.33c   -2.0000
iter:  91 16:18:21   -12.009625  +0.22  -4.95c   -2.0000
iter:  92 16:19:04   -12.014737  -1.65  -4.99c   -2.0000
iter:  93 16:19:45   -12.014816  -2.47  -5.21c   -2.0000
iter:  94 16:20:25   -12.014805c -1.55  -4.88c   -2.0000
iter:  95 16:21:11   -12.014531c -1.00  -5.25c   -2.0000
iter:  96 16:21:50   -12.014898c -2.34  -5.44c   -2.0000
iter:  97 16:22:29   -12.014917c -2.65  -5.29c   -2.0000
iter:  98 16:23:06   -12.014913c -2.22  -5.26c   -2.0000
iter:  99 16:23:47   -12.014801c -1.37  -5.74c   -2.0000
iter: 100 16:24:23   -12.014931c -2.56  -5.14c   -2.0000
iter: 101 16:24:59   -12.014941c -3.20  -5.31c   -2.0000
iter: 102 16:25:33   -12.014939c -2.74  -5.50c   -2.0000
iter: 103 16:26:11   -12.014866c -1.60  -4.77c   -2.0000
iter: 104 16:26:45   -12.014945c -3.00  -5.42c   -2.0000
iter: 105 16:27:21   -12.014948c -3.58  -5.23c   -2.0000
iter: 106 16:27:47   -12.014947c -2.99  -5.64c   -2.0000
iter: 107 16:28:23   -12.014919c -2.01  -5.42c   -2.0000
iter: 108 16:28:48   -12.014950c -3.17  -5.13c   -2.0000
iter: 109 16:29:21   -12.014952c -4.33  -5.57c   -2.0000
iter: 110 16:29:53   -12.014951c -3.39  -4.99c   -2.0000
iter: 111 16:30:29   -12.014951c -3.12  -4.85c   -2.0000
iter: 112 16:31:11   -12.014948c -2.82  -5.30c   -2.0000
iter: 113 16:31:47   -12.014953c -3.83  -5.53c   -2.0000
iter: 114 16:32:18   -12.014953c -3.52  -5.05c   -2.0000
iter: 115 16:32:53   -12.014952c -3.17  -5.59c   -2.0000
iter: 116 16:33:17   -12.014953c -3.49  -4.75c   -2.0000
iter: 117 16:33:23   -12.014955c -4.27  -5.16c   -2.0000
iter: 118 16:33:54   -12.014955c -4.50  -5.38c   -2.0000
iter: 119 16:34:25   -12.014955c -4.28  -4.89c   -2.0000
iter: 120 16:34:51   -12.014955c -4.82  -4.81c   -2.0000
iter: 121 16:35:24   -12.014955c -4.09  -5.58c   -2.0000
iter: 122 16:35:47   -12.014955c -4.84  -3.59    -2.0000
iter: 123 16:36:10   -12.014955c -5.13  -4.71c   -2.0000
iter: 124 16:36:38   -12.014955c -5.44  -4.38c   -2.0000
iter: 125 16:37:06   -12.014955c -5.43  -4.74c   -2.0000
iter: 126 16:37:39   -12.014955c -5.04  -5.79c   -2.0000
iter: 127 16:37:45   -12.014955c -5.06  -5.56c   -2.0000
iter: 128 16:38:11   -12.014955c -4.97  -5.47c   -2.0000
iter: 129 16:38:42   -12.014955c -4.49  -5.09c   -2.0000
iter: 130 16:39:10   -12.014955c -5.62  -5.26c   -2.0000
iter: 131 16:39:17   -12.014955c -6.28  -6.10c   -2.0000
iter: 132 16:39:24   -12.014955c -5.35  -5.83c   -2.0000
iter: 133 16:39:31   -12.014955c -5.42  -5.59c   -2.0000
iter: 134 16:39:54   -12.014955c -5.26  -4.54c   -2.0000
iter: 135 16:40:31   -12.014955c -4.15  -4.94c   -2.0000
iter: 136 16:41:11   -12.014953c -3.43  -4.92c   -2.0000
iter: 137 16:41:59   -12.014955c -3.94  -3.96    -2.0000
iter: 138 16:42:42   -12.014953c -3.53  -4.18c   -2.0000
iter: 139 16:43:22   -12.014941c -2.61  -4.89c   -2.0000
iter: 140 16:44:28   -12.011996c -0.26  -4.59c   -2.0000
iter: 141 16:45:28   -11.980675  +0.81  -5.18c   -2.0000
iter: 142 16:47:12    -8.856037  +2.75  -4.97c   -2.0000
iter: 143 16:48:29   -10.685270  +2.39  -4.79c   -2.0000
iter: 144 16:53:26    -5.603106  +3.01  -2.64    -2.0000
iter: 145 16:55:14    -9.259382  +2.71  -4.69c   -2.0000
iter: 146 16:56:58    -9.266133  +2.71  -3.62    -2.0000
iter: 147 17:01:57    -6.136403  +3.00  -1.83    -2.0000
iter: 148 17:06:53    -2.467186  +3.34  -1.99    -2.0000
iter: 149 17:11:48    -7.466780  +3.03  -2.06    -2.0000
iter: 150 17:12:17   -12.905448  +2.13  -3.43    -2.0000
iter: 151 17:12:34   -13.341699  +0.53  -3.94    -2.0000
iter: 152 17:12:52   -13.350954  +0.70  -4.73c   -2.0000
iter: 153 17:13:07   -13.310533  +1.36  -4.58c   -2.0000
iter: 154 17:13:22   -13.278957  +1.63  -4.27c   -2.0000
iter: 155 17:13:41   -13.059532  +2.10  -4.20c   -2.0000
iter: 156 17:13:58   -13.435733  +0.54  -4.79c   -2.0000
iter: 157 17:14:17   -13.463958  -0.65  -3.79    -2.0000
iter: 158 17:14:32   -13.466124  -1.15  -5.27c   -2.0000
iter: 159 17:14:47   -13.466327c -0.48  -4.98c   -2.0000
iter: 160 17:15:02   -13.461144  +0.38  -4.84c   -2.0000
iter: 161 17:15:15   -13.467683  -1.26  -4.68c   -2.0000
iter: 162 17:15:27   -13.467885  -1.78  -4.46c   -2.0000
iter: 163 17:15:40   -13.467768c -1.07  -4.24c   -2.0000
iter: 164 17:15:52   -13.467714c -0.83  -4.41c   -2.0000
iter: 165 17:16:05   -13.466496c -0.23  -4.57c   -2.0000
iter: 166 17:16:19   -13.468139c -2.26  -4.64c   -2.0000
iter: 167 17:16:30   -13.468166c -3.33  -5.10c   -2.0000
iter: 168 17:16:44   -13.468173c -2.24  -4.78c   -2.0000
iter: 169 17:16:53   -13.468100c -1.43  -4.20c   -2.0000
iter: 170 17:17:03   -13.468197c -3.31  -4.68c   -2.0000
iter: 171 17:17:15   -13.468200c -3.86  -5.76c   -2.0000
iter: 172 17:17:27   -13.468198c -2.81  -5.15c   -2.0000
iter: 173 17:17:40   -13.468194c -2.53  -5.64c   -2.0000
iter: 174 17:17:50   -13.468202c -4.04  -5.13c   -2.0000
iter: 175 17:17:59   -13.468203c -5.02  -5.58c   -2.0000
iter: 176 17:18:08   -13.468203c -4.28  -5.61c   -2.0000
iter: 177 17:18:19   -13.468201c -3.13  -5.12c   -2.0000
iter: 178 17:18:26   -13.468203c -5.01  -5.27c   -2.0000
iter: 179 17:18:33   -13.468203c -5.48  -5.49c   -2.0000
iter: 180 17:18:41   -13.468203c -4.82  -5.22c   -2.0000
iter: 181 17:18:51   -13.468203c -4.25  -5.55c   -2.0000
iter: 182 17:18:58   -13.468203c -5.24  -5.43c   -2.0000
iter: 183 17:19:07   -13.468203c -5.47  -5.55c   -2.0000
iter: 184 17:19:15   -13.468203c -6.08  -5.79c   -2.0000
iter: 185 17:19:21   -13.468203c -5.83  -5.64c   -2.0000
iter: 186 17:19:28   -13.468203c -6.59  -6.02c   -2.0000
iter: 187 17:19:35   -13.468203c -5.43  -5.88c   -2.0000
iter: 188 17:19:42   -13.468203c -5.37  -6.01c   -2.0000
iter: 189 17:19:52   -13.468203c -6.55  -6.01c   -2.0000
iter: 190 17:20:00   -13.468203c -5.50  -5.55c   -2.0000
iter: 191 17:20:07   -13.468203c -5.89  -6.42c   -2.0000
iter: 192 17:20:16   -13.468203c -6.07  -5.68c   -2.0000
iter: 193 17:20:26   -13.468203c -4.77  -5.58c   -2.0000
iter: 194 17:20:37   -13.468203c -5.49  -5.66c   -2.0000
iter: 195 17:20:47   -13.468203c -4.57  -5.39c   -2.0000
iter: 196 17:20:57   -13.468203c -5.99  -5.49c   -2.0000
iter: 197 17:21:06   -13.468203c -7.65c -5.99c   -2.0000

Occupied states converged after 128 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:21:09   -9.841017     5.5e+02
iter:   2  17:21:12  -10.021270     4.3e+01
iter:   3  17:21:14  -10.045387     1.7e+00
iter:   4  17:21:17  -10.069211     3.2e+01
iter:   5  17:21:20  -10.044715     1.1e+02
iter:   6  17:21:22   -9.919188     2.0e+02
iter:   7  17:21:25   -9.677146     3.4e+02
iter:   8  17:21:27   -9.921483     2.0e+02
iter:   9  17:21:30  -10.050486     9.6e+01
iter:  10  17:21:32   -9.920708     2.0e+02
iter:  11  17:21:35   -9.674941     3.5e+02
iter:  12  17:21:37   -9.922872     2.0e+02
iter:  13  17:21:40  -10.052203     9.5e+01
iter:  14  17:21:43   -9.921951     2.0e+02
iter:  15  17:21:46   -9.672487     3.5e+02
iter:  16  17:21:48   -9.924008     2.0e+02
iter:  17  17:21:51  -10.053733     9.3e+01
iter:  18  17:21:53   -9.922960     2.0e+02
iter:  19  17:21:56   -9.669381     3.5e+02
iter:  20  17:21:58   -9.924841     2.0e+02
iter:  21  17:22:01  -10.055112     9.2e+01
iter:  22  17:22:03   -9.923815     2.0e+02
iter:  23  17:22:06   -9.665821     3.6e+02
iter:  24  17:22:09   -9.925509     2.0e+02
iter:  25  17:22:12  -10.056369     9.1e+01
iter:  26  17:22:14   -9.924787     2.0e+02
iter:  27  17:22:17   -9.662427     3.6e+02
iter:  28  17:22:20   -9.926380     2.0e+02
iter:  29  17:22:23  -10.057595     9.0e+01
iter:  30  17:22:26   -9.926486     2.0e+02
iter:  31  17:22:29   -9.660778     3.6e+02
iter:  32  17:22:31   -9.928454     2.0e+02
iter:  33  17:22:34  -10.059143     8.8e+01
iter:  34  17:22:36   -9.930487     1.9e+02
iter:  35  17:22:39   -9.668023     3.4e+02
iter:  36  17:22:41   -9.945131     1.7e+02
iter:  37  17:22:44  -10.013278     9.9e+01
iter:  38  17:22:46  -10.017807     2.7e+01
iter:  39  17:22:49  -10.077714     1.2e+01
iter:  40  17:22:51  -10.067914     4.7e+01
iter:  41  17:22:54   -9.992967     2.5e+02
iter:  42  17:22:57   -9.981052     8.8e+01
iter:  43  17:23:00   -9.966033     1.1e+02
iter:  44  17:23:02   -9.893373     1.6e+02
iter:  45  17:23:05   -9.953176     1.2e+02
iter:  46  17:23:08   -9.977238     2.0e+02
iter:  47  17:23:11   -9.957527     1.0e+02
iter:  48  17:23:14  -10.040976     8.0e+01
iter:  49  17:23:16  -10.068002     3.3e+01
iter:  50  17:23:19  -10.090799     1.8e+02
iter:  51  17:23:21  -10.063559     2.7e+02
iter:  52  17:23:24  -10.110390     1.4e+02
iter:  53  17:23:26  -10.004428     3.8e+02
iter:  54  17:23:29  -10.069639     7.1e+01
iter:  55  17:23:32  -10.080344     9.9e+01
iter:  56  17:23:35  -10.174159     2.7e+01
iter:  57  17:23:38  -10.168738     5.3e+01
iter:  58  17:23:41  -10.098777     2.2e+02
iter:  59  17:23:43  -10.172838     9.7e+00
iter:  60  17:23:46  -10.178994     2.2e+01
iter:  61  17:23:48  -10.176924     5.1e+01
iter:  62  17:23:51  -10.194917     1.1e+01
iter:  63  17:23:53  -10.186221     4.7e+01
iter:  64  17:23:56  -10.204699     1.2e+00
iter:  65  17:23:58  -10.205433     1.8e+00
iter:  66  17:24:01  -10.205726     1.8e+00
iter:  67  17:24:03  -10.168330     1.2e+02
iter:  68  17:24:06  -10.205369     8.0e+00
iter:  69  17:24:08  -10.207491     5.8e+00
iter:  70  17:24:11  -10.209209     1.3e+00
iter:  71  17:24:14  -10.205685     7.8e+00
iter:  72  17:24:17  -10.176277     9.2e+01
iter:  73  17:24:19  -10.205501     7.3e+00
iter:  74  17:24:22  -10.208272     1.6e+00
iter:  75  17:24:24  -10.206257     6.1e+00
iter:  76  17:24:26  -10.204758     7.8e+00
iter:  77  17:24:29  -10.174681     8.6e+01
iter:  78  17:24:32  -10.202243     1.2e+01
iter:  79  17:24:34  -10.206971     2.2e+00
iter:  80  17:24:37  -10.207085     1.3e+00
iter:  81  17:24:40  -10.203274     9.6e+00
iter:  82  17:24:42  -10.177059     8.2e+01
iter:  83  17:24:45  -10.205239     2.9e+00
iter:  84  17:24:47  -10.206691     9.2e-01
iter:  85  17:24:50  -10.206268     2.2e+00
iter:  86  17:24:53  -10.205981     1.5e+00
iter:  87  17:24:55  -10.182539     6.4e+01
iter:  88  17:24:58  -10.203265     4.5e+00
iter:  89  17:25:00  -10.204987     7.6e-01
iter:  90  17:25:03  -10.204214     1.7e+00
iter:  91  17:25:05  -10.202805     4.3e+00
iter:  92  17:25:08  -10.179496     7.0e+01
iter:  93  17:25:11  -10.203493     9.6e-01
iter:  94  17:25:13  -10.204036     7.7e-02
iter:  95  17:25:16  -10.203801     1.4e+00
iter:  96  17:25:18  -10.203405     1.2e+00
iter:  97  17:25:21  -10.185718     4.9e+01
iter:  98  17:25:23  -10.202182     1.6e+00
iter:  99  17:25:26  -10.202954     1.1e-01
iter: 100  17:25:28  -10.202574     8.4e-01
iter: 101  17:25:31  -10.202102     5.3e-01
iter: 102  17:25:34  -10.197230     1.1e+01
iter: 103  17:25:37  -10.201190     2.9e-01
iter: 104  17:25:40  -10.201435     1.7e-01
iter: 105  17:25:43  -10.201314     2.1e-01
iter: 106  17:25:45  -10.200109     2.9e+00
iter: 107  17:25:48  -10.200490     5.3e-01
iter: 108  17:25:51  -10.200435     1.2e-01
iter: 109  17:25:53  -10.199514     1.9e+00
iter: 110  17:25:56  -10.199575     6.8e-01
iter: 111  17:25:58  -10.199786     2.3e-01
iter: 112  17:26:01  -10.199535     9.4e-01
iter: 113  17:26:03  -10.199184     2.0e+00
iter: 114  17:26:06  -10.199799     5.4e-01
iter: 115  17:26:08  -10.199678     5.4e-01
iter: 116  17:26:11  -10.199513     6.5e-01
iter: 117  17:26:14  -10.199583     4.2e-01
iter: 118  17:26:16  -10.199056     1.4e+00
iter: 119  17:26:19  -10.195621     1.0e+01
iter: 120  17:26:22  -10.199422     4.3e-01
iter: 121  17:26:25  -10.199592     2.5e-02
iter: 122  17:26:27  -10.199279     5.9e-01
iter: 123  17:26:30  -10.199271     3.7e-01
iter: 124  17:26:32  -10.195320     1.1e+01
iter: 125  17:26:35  -10.199271     1.3e-01
iter: 126  17:26:37  -10.199347     6.8e-03
iter: 127  17:26:40  -10.199298     1.0e-01
iter: 128  17:26:42  -10.199137     3.7e-01
iter: 129  17:26:45  -10.199085     1.8e-01
iter: 130  17:26:47  -10.199156     2.5e-02
iter: 131  17:26:50  -10.199154     1.7e-02
iter: 132  17:26:52  -10.199087     5.9e-02
iter: 133  17:26:55  -10.198303     1.9e+00
iter: 134  17:26:58  -10.198989     3.7e-02
iter: 135  17:27:00  -10.199011     1.5e-02
iter: 136  17:27:03  -10.198948     1.0e-01
iter: 137  17:27:05  -10.198877     1.1e-01
iter: 138  17:27:08  -10.198809     2.7e-02
iter: 139  17:27:11  -10.198803     5.7e-03
iter: 140  17:27:13  -10.198506     5.4e-01
iter: 141  17:27:16  -10.198453     5.2e-01
iter: 142  17:27:18  -10.198666     4.2e-02
iter: 143  17:27:21  -10.198677     3.0e-02
iter: 144  17:27:23  -10.198658     5.5e-02
iter: 145  17:27:26  -10.198535     3.3e-01
iter: 146  17:27:28  -10.198634     3.2e-02
iter: 147  17:27:31  -10.198641     3.8e-03
iter: 148  17:27:33  -10.198612     2.4e-02
iter: 149  17:27:36  -10.198573     6.4e-02
iter: 150  17:27:39  -10.198403     4.0e-01
iter: 151  17:27:42  -10.198558     3.3e-03
iter: 152  17:27:45  -10.198562     7.0e-04
iter: 153  17:27:47  -10.198553     4.9e-03
iter: 154  17:27:50  -10.198479     1.7e-01
iter: 155  17:27:53  -10.198535     1.1e-02
iter: 156  17:27:56  -10.198537     3.3e-04

Unoccupied orbitals converged after 156 iterations

Converged after 197 iterations.

Dipole moment: (0.000004, 0.000048, 0.237979) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.483272)
   1 H  ( 0.000000,  0.000000, -0.009634)
   2 H  ( 0.000000,  0.000000, -0.009645)
   3 H  ( 0.000000,  0.000000, -0.009645)

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

Kinetic:        +20.409955
Potential:      -20.900825
External:        +0.000000
XC:             -13.221103
Entropy (-ST):   +0.000000
Local:           +0.243770
SIC:             +0.000000
--------------------------
Free energy:    -13.468203
Extrapolated:   -13.468203

Spin contamination: 0.009218 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.78900    1.00000    -26.10540    1.00000
    1    -14.92817    1.00000    -15.56624    1.00000
    2    -14.92769    1.00000    -15.56621    1.00000
    3     -9.21208    0.00000    -12.78010    1.00000
    4     -1.48224    0.00000     -2.61424    1.00000
    5      0.10458    0.00000     -1.02087    0.00000
    6      0.10518    0.00000     -1.02072    0.00000
    7      0.33046    0.00000     -0.62082    0.00000
    8      0.46109    0.00000     -0.09471    0.00000
    9      0.63784    0.00000     -0.01740    0.00000
   10      0.66419    0.00000     -0.00993    0.00000
   11      0.72377    0.00000      0.22039    0.00000
   12      0.75926    0.00000      0.22721    0.00000
   13      0.82992    0.00000      0.28113    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.282     0.282   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.965     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:                                0.092     0.092   0.0% |
 Hartree integrate/restrict:                 0.141     0.141   0.0% |
 Poisson:                                    0.550     0.031   0.0% |
  Communicate from 1D:                       0.074     0.074   0.0% |
  Communicate from 2D:                       0.122     0.122   0.0% |
  Communicate to 1D:                         0.088     0.088   0.0% |
  Communicate to 2D:                         0.081     0.081   0.0% |
  FFT 1D:                                    0.025     0.025   0.0% |
  FFT 2D:                                    0.128     0.128   0.0% |
 XC 3D grid:                                 2.171     2.171   0.0% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               12238.893     6.242   0.1% |
 Apply hamiltonian:                          0.362     0.362   0.0% |
 Direct Minimisation step:               12228.520   205.627   1.7% ||
  Get Search Direction:                   1422.637  1422.637  11.6% |----|
  Gradient unoccupied orbitals:             99.652    39.087   0.3% |
   Apply hamiltonian:                       40.815    40.815   0.3% |
   Orthonormalize:                          19.750     0.067   0.0% |
    calc_s_matrix:                           4.183     4.183   0.0% |
    inverse-cholesky:                        1.365     1.365   0.0% |
    projections:                             0.029     0.029   0.0% |
    rotate_psi_s:                           14.105    14.105   0.1% |
  Inner loop:                            10469.798   430.199   3.5% ||
   Energy and gradients:                  2300.663    74.870   0.6% |
    Unitary gradients:                     235.404   235.404   1.9% ||
    e/g grid calculations:                1990.388    89.770   0.7% |
     Apply hamiltonian:                   1900.618  1900.618  15.5% |-----|
   Unitary matrix:                           1.478     1.478   0.0% |
   Update Kohn-Sham energy:               7737.459     0.194   0.0% |
    Density:                               575.872     0.105   0.0% |
     Atomic density matrices:               97.396    97.396   0.8% |
     Mix:                                  377.514   377.514   3.1% ||
     Multipole moments:                     13.231    13.231   0.1% |
     Pseudo density:                        87.627    87.540   0.7% |
      Symmetrize density:                    0.087     0.087   0.0% |
    Hamiltonian:                          7161.392     9.144   0.1% |
     Atomic:                                 0.870     0.857   0.0% |
      XC Correction:                         0.013     0.013   0.0% |
     Calculate atomic Hamiltonians:          1.111     1.111   0.0% |
     Communicate:                          237.989   237.989   1.9% ||
     Hartree integrate/restrict:           259.634   259.634   2.1% ||
     New Kinetic Energy:                   555.729   555.729   4.5% |-|
     Poisson:                             1101.461    61.011   0.5% |
      Communicate from 1D:                 166.699   166.699   1.4% ||
      Communicate from 2D:                 164.342   164.342   1.3% ||
      Communicate to 1D:                   176.838   176.838   1.4% ||
      Communicate to 2D:                   180.569   180.569   1.5% ||
      FFT 1D:                              110.773   110.773   0.9% |
      FFT 2D:                              241.229   241.229   2.0% ||
     XC 3D grid:                          4971.130  4971.130  40.6% |---------------|
     vbar:                                  24.326    24.326   0.2% |
  Orthonormalize:                           30.805     0.104   0.0% |
   calc_s_matrix:                            6.270     6.270   0.1% |
   inverse-cholesky:                         6.183     6.183   0.1% |
   projections:                              0.054     0.054   0.0% |
   rotate_psi_s:                            18.194    18.194   0.1% |
 Inner loop:                                 2.984     0.425   0.0% |
  Energy and gradients:                      0.479     0.024   0.0% |
   Unitary gradients:                        0.061     0.061   0.0% |
   e/g grid calculations:                    0.394     0.030   0.0% |
    Apply hamiltonian:                       0.363     0.363   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   2.080     0.000   0.0% |
   Density:                                  0.175     0.000   0.0% |
    Atomic density matrices:                 0.016     0.016   0.0% |
    Mix:                                     0.132     0.132   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.026     0.026   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.904     0.003   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.000     0.000   0.0% |
    Communicate:                             0.059     0.059   0.0% |
    Hartree integrate/restrict:              0.064     0.064   0.0% |
    New Kinetic Energy:                      0.103     0.103   0.0% |
    Poisson:                                 0.334     0.016   0.0% |
     Communicate from 1D:                    0.041     0.041   0.0% |
     Communicate from 2D:                    0.047     0.047   0.0% |
     Communicate to 1D:                      0.058     0.058   0.0% |
     Communicate to 2D:                      0.056     0.056   0.0% |
     FFT 1D:                                 0.031     0.031   0.0% |
     FFT 2D:                                 0.085     0.085   0.0% |
    XC 3D grid:                              1.333     1.333   0.0% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.321     0.000   0.0% |
  Orthonormalize:                            0.321     0.000   0.0% |
   calc_s_matrix:                            0.051     0.051   0.0% |
   inverse-cholesky:                         0.147     0.147   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.121     0.121   0.0% |
 Subspace diag:                              0.465     0.000   0.0% |
  calc_h_matrix:                             0.368     0.047   0.0% |
   Apply hamiltonian:                        0.321     0.321   0.0% |
  diagonalize:                               0.010     0.010   0.0% |
  rotate_psi:                                0.087     0.087   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      11.543    11.543   0.1% |
-------------------------------------------------------------------
Total:                                             12253.684 100.0%

Memory usage: 1.93 GiB
Date: Sun Aug 20 17:28:03 2023
