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

User:   aes38@compute-51
Date:   Thu Aug 17 14:13:34 2023
Arch:   x86_64
Pid:    549502
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/startfd/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: {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: 331.28 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: 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: 418.75 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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 |            |                                                    |  
 |            |                                                    |  
 |            |                   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 14:17:23   -10.683786  +0.66  -3.82    -2.0000
iter:   2 14:19:18   -11.320829  -0.14  -4.24c   -2.0000
iter:   3 14:20:47   -11.424222  -0.55  -4.57c   -2.0000
iter:   4 14:22:24   -11.573547  +0.13  -4.37c   -2.0000
iter:   5 14:24:10   -11.598362  +1.35  -4.97c   -2.0000
iter:   6 14:25:44   -11.360832  +2.22  -4.37c   -2.0000
iter:   7 14:27:27   -11.320991  +2.33  -4.25c   -2.0000
iter:   8 14:28:55   -11.904302  +1.04  -4.17c   -2.0000
iter:   9 14:30:24   -11.865456  +1.47  -4.07c   -2.0000
iter:  10 14:31:58   -11.957986  +0.84  -4.27c   -2.0000
iter:  11 14:33:40   -11.980951  -0.34  -4.78c   -2.0000
iter:  12 14:35:21   -11.982228  +0.07  -4.89c   -2.0000
iter:  13 14:37:04   -11.948913  +1.16  -5.30c   -2.0000
iter:  14 14:38:31   -11.977778  +0.72  -4.42c   -2.0000
iter:  15 14:40:18   -11.992243  -0.25  -4.34c   -2.0000
iter:  16 14:41:32   -11.993045  -0.23  -4.30c   -2.0000
iter:  17 14:43:00   -11.994081c -0.21  -4.43c   -2.0000
iter:  18 14:44:44   -11.980144  +0.72  -4.92c   -2.0000
iter:  19 14:46:03   -11.995518  -0.49  -4.62c   -2.0000
iter:  20 14:47:24   -11.996749  -1.22  -4.11c   -2.0000
iter:  21 14:48:44   -11.996746c -0.78  -5.03c   -2.0000
iter:  22 14:50:11   -11.995130c -0.07  -4.61c   -2.0000
iter:  23 14:51:38   -11.996969c -0.74  -4.81c   -2.0000
iter:  24 14:52:58   -11.997567c -1.78  -5.08c   -2.0000
iter:  25 14:54:18   -11.997662c -1.49  -4.53c   -2.0000
iter:  26 14:55:38   -11.997571c -1.01  -4.44c   -2.0000
iter:  27 14:57:08   -11.997254c -0.70  -4.75c   -2.0000
iter:  28 14:58:29   -11.997863c -2.11  -5.36c   -2.0000
iter:  29 14:59:51   -11.997882c -1.62  -4.35c   -2.0000
iter:  30 15:01:20   -11.997927c -1.63  -4.98c   -2.0000
iter:  31 15:02:40   -11.996327c -0.23  -4.09c   -2.0000
iter:  32 15:04:03   -11.997996c -2.11  -5.17c   -2.0000
iter:  33 15:04:57   -11.998030c -3.14  -4.62c   -2.0000
iter:  34 15:06:10   -11.998021c -1.90  -4.68c   -2.0000
iter:  35 15:07:23   -11.997910c -1.25  -4.77c   -2.0000
iter:  36 15:08:47   -11.998055c -2.11  -4.13c   -2.0000
iter:  37 15:10:01   -11.998072c -2.34  -4.52c   -2.0000
iter:  38 15:11:23   -11.998078c -2.10  -4.66c   -2.0000
iter:  39 15:12:39   -11.997180c -0.49  -3.86    -2.0000
iter:  40 15:13:59   -11.998107c -2.29  -4.60c   -2.0000
iter:  41 15:14:26   -11.998127c -3.47  -4.32c   -2.0000
iter:  42 15:15:40   -11.998107c -1.85  -4.40c   -2.0000
iter:  43 15:17:02   -11.997972c -1.22  -4.36c   -2.0000
iter:  44 15:18:32   -11.997813c -0.93  -4.89c   -2.0000
iter:  45 15:20:08   -11.994202c +0.10  -4.14c   -2.0000
iter:  46 15:21:56   -11.984250  +0.61  -4.48c   -2.0000
iter:  47 15:23:25   -11.986473  +0.54  -4.15c   -2.0000
iter:  48 15:25:30   -11.946452  +1.12  -4.44c   -2.0000
iter:  49 15:27:37   -11.797270  +1.69  -5.21c   -2.0000
iter:  50 15:29:40   -11.988357  +0.76  -4.29c   -2.0000
iter:  51 15:31:28   -11.972322  +1.09  -5.24c   -2.0000
iter:  52 15:33:18   -11.997620  +0.50  -4.44c   -2.0000
iter:  53 15:34:54   -12.005778  -0.33  -4.83c   -2.0000
iter:  54 15:36:42   -12.007051  -0.18  -4.64c   -2.0000
iter:  55 15:38:31   -12.008424c -0.25  -4.80c   -2.0000
iter:  56 15:40:28   -11.945302  +1.39  -4.74c   -2.0000
iter:  57 15:42:16   -11.978436  +1.07  -5.07c   -2.0000
iter:  58 15:44:12   -11.987759  +0.95  -5.06c   -2.0000
iter:  59 15:45:54   -12.008743  +0.22  -5.30c   -2.0000
iter:  60 15:47:22   -12.011465  -0.12  -3.90    -2.0000
iter:  61 15:48:42   -12.013341  -0.81  -5.27c   -2.0000
iter:  62 15:50:17   -12.013425c -0.68  -4.97c   -2.0000
iter:  63 15:51:44   -12.012907c -0.30  -4.61c   -2.0000
iter:  64 15:53:19   -12.012456c -0.21  -4.72c   -2.0000
iter:  65 15:54:26   -12.014397c -1.88  -4.34c   -2.0000
iter:  66 15:55:47   -12.014463c -1.33  -4.36c   -2.0000
iter:  67 15:57:08   -12.014562c -1.25  -4.56c   -2.0000
iter:  68 15:58:37   -12.012019c -0.04  -5.00c   -2.0000
iter:  69 15:59:59   -12.014767c -1.97  -4.61c   -2.0000
iter:  70 16:01:20   -12.014832c -2.90  -4.60c   -2.0000
iter:  71 16:02:42   -12.014804c -1.61  -4.67c   -2.0000
iter:  72 16:04:17   -12.014589c -0.98  -4.90c   -2.0000
iter:  73 16:05:31   -12.014841c -1.75  -3.83    -2.0000
iter:  74 16:06:51   -12.014905c -2.21  -4.65c   -2.0000
iter:  75 16:07:54   -12.014910c -2.02  -4.88c   -2.0000
iter:  76 16:09:15   -12.014004c -0.51  -4.42c   -2.0000
iter:  77 16:10:37   -12.014944c -3.30  -4.78c   -2.0000
iter:  78 16:11:04   -12.014946c -3.86  -4.71c   -2.0000
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iter: 581 22:21:11   -12.014952c -3.98  -4.35c   -2.0000
iter: 582 22:21:36   -12.014952c -3.33  -4.29c   -2.0000
iter: 583 22:22:02   -12.014937c -2.20  -4.43c   -2.0000
iter: 584 22:22:27   -12.014953c -3.87  -4.86c   -2.0000
iter: 585 22:22:52   -12.014954c -4.71  -5.32c   -2.0000
iter: 586 22:23:12   -12.014954c -3.90  -4.73c   -2.0000
iter: 587 22:23:31   -12.014953c -3.41  -4.66c   -2.0000
iter: 588 22:23:51   -12.014954c -4.27  -4.64c   -2.0000
iter: 589 22:24:17   -12.014954c -4.81  -4.62c   -2.0000
iter: 590 22:24:42   -12.014949c -2.79  -4.37c   -2.0000
iter: 591 22:25:07   -12.014954c -3.36  -4.79c   -2.0000
iter: 592 22:25:32   -12.014953c -3.25  -4.72c   -2.0000
iter: 593 22:25:52   -12.014955c -4.34  -5.00c   -2.0000
iter: 594 22:26:12   -12.014955c -5.10  -5.09c   -2.0000
iter: 595 22:26:31   -12.014955c -3.97  -4.84c   -2.0000
iter: 596 22:26:51   -12.014955c -4.06  -4.77c   -2.0000
iter: 597 22:27:16   -12.014951c -2.87  -4.54c   -2.0000
iter: 598 22:27:42   -12.014955c -4.66  -4.56c   -2.0000
iter: 599 22:28:02   -12.014955c -6.69  -5.21c   -2.0000
iter: 600 22:28:22   -12.014955c -5.35  -5.09c   -2.0000
iter: 601 22:28:47   -12.014953c -3.26  -4.17c   -2.0000
iter: 602 22:29:12   -12.014955c -4.94  -4.60c   -2.0000
iter: 603 22:29:32   -12.014955c -6.48  -5.18c   -2.0000
iter: 604 22:29:52   -12.014955c -5.39  -5.01c   -2.0000
iter: 605 22:30:18   -12.014955c -3.67  -4.69c   -2.0000
iter: 606 22:30:37   -12.014955c -5.68  -5.19c   -2.0000
iter: 607 22:30:57   -12.014955c -5.93  -5.41c   -2.0000
iter: 608 22:31:22   -12.014955c -5.35  -4.93c   -2.0000
iter: 609 22:31:37   -12.014955c -3.86  -4.86c   -2.0000
iter: 610 22:31:44   -12.014955c -5.28  -5.40c   -2.0000
iter: 611 22:31:50   -12.014955c -6.18  -5.82c   -2.0000
iter: 612 22:31:57   -12.014955c -4.84  -5.37c   -2.0000
iter: 613 22:32:07   -12.014955c -4.84  -4.87c   -2.0000
iter: 614 22:32:16   -12.014955c -4.20  -4.78c   -2.0000
iter: 615 22:32:23   -12.014955c -5.88  -5.64c   -2.0000
iter: 616 22:32:30   -12.014955c -5.99  -6.10c   -2.0000
iter: 617 22:32:36   -12.014955c -4.80  -5.32c   -2.0000
iter: 618 22:32:43   -12.014955c -5.06  -5.40c   -2.0000
iter: 619 22:32:52   -12.014955c -4.47  -5.03c   -2.0000
iter: 620 22:33:02   -12.014955c -3.87  -4.88c   -2.0000
iter: 621 22:33:08   -12.014955c -4.45  -5.12c   -2.0000
iter: 622 22:33:18   -12.014955c -4.12  -4.84c   -2.0000
iter: 623 22:33:28   -12.014955c -3.71  -4.81c   -2.0000
iter: 624 22:33:37   -12.014954c -3.67  -4.41c   -2.0000
iter: 625 22:33:47   -12.014955c -4.36  -4.55c   -2.0000
iter: 626 22:33:57   -12.014949c -2.79  -3.80    -2.0000
iter: 627 22:34:06   -12.014954c -3.65  -4.24c   -2.0000
iter: 628 22:34:16   -12.014955c -4.24  -4.80c   -2.0000
iter: 629 22:34:27   -12.014795c -1.31  -4.25c   -2.0000
iter: 630 22:34:40   -12.014951c -2.84  -4.39c   -2.0000
iter: 631 22:34:49   -12.014954c -3.44  -4.59c   -2.0000
iter: 632 22:34:59   -12.014955c -4.75  -4.44c   -2.0000
iter: 633 22:35:08   -12.014955c -5.67  -5.10c   -2.0000
iter: 634 22:35:15   -12.014955c -6.17  -5.62c   -2.0000
iter: 635 22:35:22   -12.014955c -6.55  -6.09c   -2.0000
iter: 636 22:35:29   -12.014955c -5.80  -5.77c   -2.0000
iter: 637 22:35:35   -12.014955c -5.62  -5.94c   -2.0000
iter: 638 22:35:42   -12.014955c -4.96  -5.58c   -2.0000
iter: 639 22:35:49   -12.014955c -6.84  -6.05c   -2.0000
iter: 640 22:35:56   -12.014955c -7.03  -6.24c   -2.0000
iter: 641 22:36:03   -12.014955c -6.52  -6.03c   -2.0000
iter: 642 22:36:10   -12.014955c -5.93  -5.72c   -2.0000
iter: 643 22:36:17   -12.014955c -5.90  -5.67c   -2.0000
iter: 644 22:36:23   -12.014955c -7.09  -6.22c   -2.0000
iter: 645 22:36:30   -12.014955c -7.47c -6.47c   -2.0000

Occupied states converged after 122 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  22:36:33  -11.701884     1.1e+00
iter:   2  22:36:35  -11.727364     1.3e+00
iter:   3  22:36:38  -11.694631     1.0e+01
iter:   4  22:36:40  -11.571510     2.9e+01
iter:   5  22:36:43  -11.363361     5.7e+01
iter:   6  22:36:45  -11.556324     3.0e+01
iter:   7  22:36:47  -11.629205     1.9e+01
iter:   8  22:36:50  -11.606201     2.0e+01
iter:   9  22:36:52  -11.603596     1.5e+01
iter:  10  22:36:55  -11.465700     2.6e+01
iter:  11  22:36:57  -11.705046     5.9e+00
iter:  12  22:37:00  -11.704097     1.1e+01
iter:  13  22:37:02  -11.702413     1.2e+01
iter:  14  22:37:05  -11.715410     5.4e+00
iter:  15  22:37:07  -11.718413     3.3e+00
iter:  16  22:37:10  -11.724048     4.2e+00
iter:  17  22:37:13  -11.724382     3.4e+00
iter:  18  22:37:15  -11.733175     4.3e+00
iter:  19  22:37:18  -11.726632     6.0e+00
iter:  20  22:37:20  -11.710747     3.5e+00
iter:  21  22:37:23  -11.695439     3.2e+00
iter:  22  22:37:25  -11.722472     8.7e-01
iter:  23  22:37:28  -11.728377     4.1e-01
iter:  24  22:37:30  -11.730430     1.3e+00
iter:  25  22:37:32  -11.723136     1.2e+00
iter:  26  22:37:35  -11.713862     1.9e+00
iter:  27  22:37:37  -11.715540     2.0e+00
iter:  28  22:37:40  -11.729188     4.2e+00
iter:  29  22:37:42  -11.719199     3.9e+00
iter:  30  22:37:45  -11.732063     7.8e-01
iter:  31  22:37:47  -11.733896     4.0e-01
iter:  32  22:37:49  -11.732363     1.5e+00
iter:  33  22:37:52  -11.727930     1.5e+00
iter:  34  22:37:55  -11.727724     1.3e+00
iter:  35  22:37:57  -11.731632     5.2e-01
iter:  36  22:38:00  -11.734322     8.5e-02
iter:  37  22:38:02  -11.731741     6.2e-01
iter:  38  22:38:05  -11.723738     2.0e+00
iter:  39  22:38:07  -11.724135     1.6e+00
iter:  40  22:38:10  -11.731921     4.1e-01
iter:  41  22:38:12  -11.733837     1.3e-01
iter:  42  22:38:15  -11.734335     5.6e-02
iter:  43  22:38:17  -11.733459     2.2e-01
iter:  44  22:38:19  -11.731600     4.6e-01
iter:  45  22:38:22  -11.733617     2.4e-01
iter:  46  22:38:24  -11.733660     2.7e-01
iter:  47  22:38:27  -11.731983     4.0e-01
iter:  48  22:38:29  -11.732684     2.8e-01
iter:  49  22:38:32  -11.734012     1.1e-01
iter:  50  22:38:35  -11.734538     4.2e-02
iter:  51  22:38:37  -11.734487     3.0e-02
iter:  52  22:38:40  -11.734005     1.1e-01
iter:  53  22:38:42  -11.733643     1.8e-01
iter:  54  22:38:45  -11.733147     2.9e-01
iter:  55  22:38:47  -11.732344     6.5e-01
iter:  56  22:38:49  -11.733405     2.1e-01
iter:  57  22:38:52  -11.734145     6.9e-02
iter:  58  22:38:54  -11.734084     1.0e-01
iter:  59  22:38:57  -11.732426     3.8e-01
iter:  60  22:38:59  -11.731089     1.2e+00
iter:  61  22:39:02  -11.732373     3.6e-01
iter:  62  22:39:04  -11.733318     1.8e-01
iter:  63  22:39:07  -11.734099     5.0e-02
iter:  64  22:39:09  -11.733183     2.5e-01
iter:  65  22:39:12  -11.731534     1.1e+00
iter:  66  22:39:14  -11.732174     4.5e-01
iter:  67  22:39:17  -11.733465     1.7e-01
iter:  68  22:39:19  -11.734147     5.7e-02
iter:  69  22:39:22  -11.733415     1.8e-01
iter:  70  22:39:24  -11.732328     8.3e-01
iter:  71  22:39:27  -11.731934     6.0e-01
iter:  72  22:39:29  -11.733281     1.4e-01
iter:  73  22:39:31  -11.731968     4.8e-01
iter:  74  22:39:34  -11.730774     6.6e-01
iter:  75  22:39:36  -11.731356     5.3e-01
iter:  76  22:39:39  -11.732146     7.9e-01
iter:  77  22:39:41  -11.732360     1.7e-01
iter:  78  22:39:44  -11.733020     1.5e-01
iter:  79  22:39:46  -11.731570     1.4e+00
iter:  80  22:39:49  -11.731607     3.2e-01
iter:  81  22:39:51  -11.732965     1.3e-01
iter:  82  22:39:54  -11.733758     9.7e-02
iter:  83  22:39:57  -11.733196     3.4e-01
iter:  84  22:39:59  -11.733671     8.9e-02
iter:  85  22:40:02  -11.733936     3.1e-02
iter:  86  22:40:04  -11.734095     1.7e-02
iter:  87  22:40:07  -11.734002     3.1e-02
iter:  88  22:40:09  -11.733590     2.1e-01
iter:  89  22:40:11  -11.733816     6.1e-02
iter:  90  22:40:14  -11.733980     3.0e-02
iter:  91  22:40:16  -11.734122     7.9e-03
iter:  92  22:40:19  -11.734045     2.1e-02
iter:  93  22:40:21  -11.733835     1.2e-01
iter:  94  22:40:24  -11.733886     4.8e-02
iter:  95  22:40:26  -11.733996     2.5e-02
iter:  96  22:40:28  -11.734093     6.1e-03
iter:  97  22:40:31  -11.734064     1.4e-02
iter:  98  22:40:34  -11.734061     5.0e-02
iter:  99  22:40:37  -11.734051     1.8e-02
iter: 100  22:40:39  -11.734100     6.1e-03
iter: 101  22:40:42  -11.734047     1.9e-02
iter: 102  22:40:44  -11.733932     5.4e-02
iter: 103  22:40:46  -11.734010     2.7e-02
iter: 104  22:40:49  -11.734090     9.5e-03
iter: 105  22:40:51  -11.734073     8.9e-03
iter: 106  22:40:54  -11.734030     1.9e-02
iter: 107  22:40:56  -11.733871     4.9e-02
iter: 108  22:40:59  -11.733953     3.4e-02
iter: 109  22:41:01  -11.733946     2.4e-02
iter: 110  22:41:04  -11.733977     2.8e-02
iter: 111  22:41:07  -11.734069     1.0e-02
iter: 112  22:41:09  -11.734103     6.2e-03
iter: 113  22:41:11  -11.734124     5.7e-03
iter: 114  22:41:14  -11.734120     4.2e-03
iter: 115  22:41:16  -11.734052     2.3e-02
iter: 116  22:41:19  -11.734083     7.2e-03
iter: 117  22:41:21  -11.734106     5.2e-03
iter: 118  22:41:24  -11.734107     7.0e-03
iter: 119  22:41:26  -11.734087     9.9e-03
iter: 120  22:41:29  -11.734076     6.3e-03
iter: 121  22:41:31  -11.734095     5.4e-03
iter: 122  22:41:33  -11.734100     9.3e-03
iter: 123  22:41:36  -11.734114     2.1e-02
iter: 124  22:41:38  -11.734112     6.7e-03
iter: 125  22:41:41  -11.734122     2.3e-03
iter: 126  22:41:44  -11.734112     3.9e-03
iter: 127  22:41:46  -11.734111     6.2e-03
iter: 128  22:41:49  -11.734052     2.7e-02
iter: 129  22:41:51  -11.734074     1.0e-02
iter: 130  22:41:53  -11.734098     5.5e-03
iter: 131  22:41:56  -11.734107     5.4e-03
iter: 132  22:41:58  -11.734072     6.3e-02
iter: 133  22:42:01  -11.733976     3.9e-02
iter: 134  22:42:03  -11.734010     3.0e-02
iter: 135  22:42:06  -11.734057     9.1e-03
iter: 136  22:42:08  -11.734062     1.4e-02
iter: 137  22:42:11  -11.733884     2.1e-01
iter: 138  22:42:13  -11.734013     3.3e-02
iter: 139  22:42:16  -11.734053     1.6e-02
iter: 140  22:42:18  -11.734065     1.1e-02
iter: 141  22:42:21  -11.734060     3.2e-02
iter: 142  22:42:23  -11.734009     3.6e-02
iter: 143  22:42:26  -11.734030     2.5e-02
iter: 144  22:42:28  -11.733946     2.8e-02
iter: 145  22:42:31  -11.733889     1.6e-01
iter: 146  22:42:33  -11.733994     3.1e-02
iter: 147  22:42:36  -11.734038     1.1e-02
iter: 148  22:42:38  -11.734041     2.0e-02
iter: 149  22:42:41  -11.734049     1.2e-02
iter: 150  22:42:43  -11.733894     4.6e-02
iter: 151  22:42:45  -11.733921     1.7e-02
iter: 152  22:42:48  -11.733960     3.1e-02
iter: 153  22:42:50  -11.733975     2.7e-02
iter: 154  22:42:53  -11.733700     5.7e-01
iter: 155  22:42:56  -11.733929     4.0e-02
iter: 156  22:42:58  -11.733967     7.1e-03
iter: 157  22:43:01  -11.733971     2.5e-02
iter: 158  22:43:03  -11.733966     2.9e-02
iter: 159  22:43:06  -11.733851     9.2e-02
iter: 160  22:43:08  -11.733900     1.2e-02
iter: 161  22:43:11  -11.733923     6.7e-03
iter: 162  22:43:13  -11.733922     1.1e-02
iter: 163  22:43:15  -11.733919     1.6e-02
iter: 164  22:43:18  -11.733769     3.2e-02
iter: 165  22:43:20  -11.733828     1.3e-02
iter: 166  22:43:23  -11.733858     9.0e-03
iter: 167  22:43:25  -11.733843     1.4e-02
iter: 168  22:43:28  -11.733819     2.3e-02
iter: 169  22:43:30  -11.733584     1.0e-01
iter: 170  22:43:33  -11.733711     2.1e-02
iter: 171  22:43:35  -11.733751     1.3e-02
iter: 172  22:43:38  -11.733754     1.1e-02
iter: 173  22:43:40  -11.733731     1.5e-02
iter: 174  22:43:43  -11.733545     9.4e-02
iter: 175  22:43:46  -11.733660     9.7e-03
iter: 176  22:43:48  -11.733684     5.3e-03
iter: 177  22:43:50  -11.733685     4.3e-03
iter: 178  22:43:53  -11.733628     6.9e-02
iter: 179  22:43:55  -11.733641     1.1e-02
iter: 180  22:43:58  -11.733639     1.6e-03
iter: 181  22:44:00  -11.733613     3.2e-03
iter: 182  22:44:03  -11.733593     3.2e-03
iter: 183  22:44:05  -11.733561     2.2e-03
iter: 184  22:44:08  -11.733561     2.0e-03
iter: 185  22:44:10  -11.733539     1.4e-02
iter: 186  22:44:13  -11.733539     1.4e-02
iter: 187  22:44:15  -11.733565     4.6e-03
iter: 188  22:44:18  -11.733578     1.7e-03
iter: 189  22:44:20  -11.733577     1.9e-03
iter: 190  22:44:23  -11.733572     3.1e-03
iter: 191  22:44:26  -11.733580     3.0e-03
iter: 192  22:44:28  -11.733587     2.8e-03
iter: 193  22:44:30  -11.733585     2.9e-03
iter: 194  22:44:33  -11.733587     2.2e-03
iter: 195  22:44:35  -11.733583     8.4e-03
iter: 196  22:44:38  -11.733586     2.3e-03
iter: 197  22:44:40  -11.733593     1.1e-03
iter: 198  22:44:43  -11.733595     1.3e-03
iter: 199  22:44:45  -11.733593     3.1e-03
iter: 200  22:44:48  -11.733590     2.1e-03
iter: 201  22:44:50  -11.733592     1.5e-03
iter: 202  22:44:53  -11.733594     1.6e-03
iter: 203  22:44:55  -11.733596     4.2e-03
iter: 204  22:44:58  -11.733598     1.6e-03
iter: 205  22:45:00  -11.733600     6.4e-04
iter: 206  22:45:03  -11.733599     8.8e-04
iter: 207  22:45:06  -11.733599     1.4e-03
iter: 208  22:45:08  -11.733596     2.1e-03
iter: 209  22:45:10  -11.733596     1.3e-03
iter: 210  22:45:13  -11.733596     1.3e-03
iter: 211  22:45:15  -11.733596     4.1e-03
iter: 212  22:45:18  -11.733593     4.8e-03
iter: 213  22:45:20  -11.733598     1.4e-03
iter: 214  22:45:22  -11.733600     1.1e-03
iter: 215  22:45:25  -11.733601     1.0e-03
iter: 216  22:45:27  -11.733601     1.5e-03
iter: 217  22:45:30  -11.733603     7.3e-04
iter: 218  22:45:32  -11.733603     6.6e-04
iter: 219  22:45:35  -11.733602     5.6e-04
iter: 220  22:45:38  -11.733602     4.9e-04

Unoccupied orbitals converged after 220 iterations

Converged after 645 iterations.

Dipole moment: (-0.394841, -0.228378, 0.323834) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.489231)
   1 H  ( 0.000000,  0.000000, -0.008055)
   2 H  ( 0.000000,  0.000000, -0.008049)
   3 H  ( 0.000000,  0.000000, -0.000603)

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

Kinetic:        +18.036919
Potential:      -17.454439
External:        +0.000000
XC:             -12.847133
Entropy (-ST):   +0.000000
Local:           +0.249698
SIC:             +0.000000
--------------------------
Free energy:    -12.014955
Extrapolated:   -12.014955

Spin contamination: 0.017089 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.86944    1.00000    -27.10792    1.00000
    1    -16.09103    1.00000    -16.60233    1.00000
    2    -15.73547    1.00000    -16.45248    1.00000
    3    -10.13001    0.00000    -13.69589    1.00000
    4     -2.08311    0.00000     -2.75606    0.00000
    5     -0.38520    0.00000     -1.60572    1.00000
    6      0.03851    0.00000     -1.22077    0.00000
    7      0.19639    0.00000     -0.76066    0.00000
    8      0.41886    0.00000     -0.41143    0.00000
    9      0.48972    0.00000     -0.39717    0.00000
   10      0.57673    0.00000     -0.21531    0.00000
   11      0.70378    0.00000     -0.08865    0.00000
   12      0.74392    0.00000      0.10308    0.00000
   13      0.79668    0.00000      0.11445    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.348     0.348   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.777     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:                                0.152     0.152   0.0% |
 Hartree integrate/restrict:                 0.232     0.232   0.0% |
 Poisson:                                    0.601     0.051   0.0% |
  Communicate from 1D:                       0.078     0.078   0.0% |
  Communicate from 2D:                       0.117     0.117   0.0% |
  Communicate to 1D:                         0.093     0.093   0.0% |
  Communicate to 2D:                         0.090     0.090   0.0% |
  FFT 1D:                                    0.052     0.052   0.0% |
  FFT 2D:                                    0.120     0.120   0.0% |
 XC 3D grid:                                 2.762     2.762   0.0% |
 vbar:                                       0.025     0.025   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               30727.826    57.068   0.2% |
 Apply hamiltonian:                          0.275     0.275   0.0% |
 Direct Minimisation step:               30646.659  1348.629   4.4% |-|
  Get Search Direction:                  10431.460 10431.460  33.9% |-------------|
  Gradient unoccupied orbitals:            133.398    51.448   0.2% |
   Apply hamiltonian:                       55.605    55.605   0.2% |
   Orthonormalize:                          26.345     0.096   0.0% |
    calc_s_matrix:                           5.717     5.717   0.0% |
    inverse-cholesky:                        2.715     2.715   0.0% |
    projections:                             0.045     0.045   0.0% |
    rotate_psi_s:                           17.772    17.772   0.1% |
  Inner loop:                            18576.616   773.805   2.5% ||
   Energy and gradients:                  4870.199    60.598   0.2% |
    Unitary gradients:                     477.015   477.015   1.6% ||
    e/g grid calculations:                4332.586   108.211   0.4% |
     Apply hamiltonian:                   4224.375  4224.375  13.7% |----|
   Unitary matrix:                           1.798     1.798   0.0% |
   Update Kohn-Sham energy:              12930.814     0.221   0.0% |
    Density:                              1181.100     0.118   0.0% |
     Atomic density matrices:              253.250   253.250   0.8% |
     Mix:                                  782.037   782.037   2.5% ||
     Multipole moments:                     48.390    48.390   0.2% |
     Pseudo density:                        97.305    97.211   0.3% |
      Symmetrize density:                    0.094     0.094   0.0% |
    Hamiltonian:                         11749.492     7.769   0.0% |
     Atomic:                                 1.446     1.434   0.0% |
      XC Correction:                         0.012     0.012   0.0% |
     Calculate atomic Hamiltonians:          1.354     1.354   0.0% |
     Communicate:                          409.595   409.595   1.3% ||
     Hartree integrate/restrict:           402.524   402.524   1.3% ||
     New Kinetic Energy:                  1273.830  1273.830   4.1% |-|
     Poisson:                             1690.398   113.747   0.4% |
      Communicate from 1D:                 268.497   268.497   0.9% |
      Communicate from 2D:                 271.490   271.490   0.9% |
      Communicate to 1D:                   264.111   264.111   0.9% |
      Communicate to 2D:                   289.660   289.660   0.9% |
      FFT 1D:                              150.262   150.262   0.5% |
      FFT 2D:                              332.630   332.630   1.1% |
     XC 3D grid:                          7937.351  7937.351  25.8% |---------|
     vbar:                                  25.225    25.225   0.1% |
  Orthonormalize:                          156.556     0.433   0.0% |
   calc_s_matrix:                           27.315    27.315   0.1% |
   inverse-cholesky:                        63.803    63.803   0.2% |
   projections:                              0.178     0.178   0.0% |
   rotate_psi_s:                            64.827    64.827   0.2% |
 Inner loop:                                18.146     0.964   0.0% |
  Energy and gradients:                      3.171     0.161   0.0% |
   Unitary gradients:                        0.349     0.349   0.0% |
   e/g grid calculations:                    2.660     0.216   0.0% |
    Apply hamiltonian:                       2.445     2.445   0.0% |
  Unitary matrix:                            0.003     0.003   0.0% |
  Update Kohn-Sham energy:                  14.008     0.000   0.0% |
   Density:                                  0.736     0.000   0.0% |
    Atomic density matrices:                 0.069     0.069   0.0% |
    Mix:                                     0.491     0.491   0.0% |
    Multipole moments:                       0.001     0.001   0.0% |
    Pseudo density:                          0.174     0.174   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             13.271     0.025   0.0% |
    Atomic:                                  0.002     0.002   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.453     0.453   0.0% |
    Hartree integrate/restrict:              0.516     0.516   0.0% |
    New Kinetic Energy:                      0.769     0.769   0.0% |
    Poisson:                                 2.029     0.097   0.0% |
     Communicate from 1D:                    0.306     0.306   0.0% |
     Communicate from 2D:                    0.318     0.318   0.0% |
     Communicate to 1D:                      0.282     0.282   0.0% |
     Communicate to 2D:                      0.294     0.294   0.0% |
     FFT 1D:                                 0.242     0.242   0.0% |
     FFT 2D:                                 0.491     0.491   0.0% |
    XC 3D grid:                              9.405     9.405   0.0% |
    vbar:                                    0.069     0.069   0.0% |
 Orthonormalize:                             0.372     0.000   0.0% |
  Orthonormalize:                            0.372     0.001   0.0% |
   calc_s_matrix:                            0.052     0.052   0.0% |
   inverse-cholesky:                         0.101     0.101   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.219     0.219   0.0% |
 Subspace diag:                              5.305     0.001   0.0% |
  calc_h_matrix:                             4.623     0.295   0.0% |
   Apply hamiltonian:                        4.328     4.328   0.0% |
  diagonalize:                               0.375     0.375   0.0% |
  rotate_psi:                                0.307     0.307   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      13.991    13.991   0.0% |
-------------------------------------------------------------------
Total:                                             30745.943 100.0%

Memory usage: 2.09 GiB
Date: Thu Aug 17 22:46:00 2023
