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

User:   aes38@compute-84
Date:   Sat Aug 19 16:00:32 2023
Arch:   x86_64
Pid:    444072
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/fd/firstext
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: 334.37 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: 920.23 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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 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   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 16:02:27   -12.843977  +0.61  -4.59c   -2.0000
iter:   2 16:03:26   -13.362272  -0.21  -4.63c   -2.0000
iter:   3 16:04:20   -13.413104  -0.85  -4.99c   -2.0000
iter:   4 16:05:15   -13.439820  -0.53  -5.13c   -2.0000
iter:   5 16:06:10   -13.426140  +0.57  -4.86c   -2.0000
iter:   6 16:06:57   -13.456539  +0.40  -4.22c   -2.0000
iter:   7 16:07:45   -13.463344  +0.10  -4.39c   -2.0000
iter:   8 16:08:32   -13.467362  -1.05  -4.81c   -2.0000
iter:   9 16:09:13   -13.467799  -1.30  -4.48c   -2.0000
iter:  10 16:09:54   -13.467833c -1.10  -4.66c   -2.0000
iter:  11 16:10:35   -13.468103c -2.20  -4.71c   -2.0000
iter:  12 16:11:17   -13.468057c -1.44  -4.69c   -2.0000
iter:  13 16:11:58   -13.468032c -1.29  -4.66c   -2.0000
iter:  14 16:12:32   -13.468180c -2.67  -5.03c   -2.0000
iter:  15 16:12:59   -13.468188c -2.74  -4.10c   -2.0000
iter:  16 16:13:27   -13.468188c -2.45  -3.97    -2.0000
iter:  17 16:14:07   -13.468124c -1.56  -4.68c   -2.0000
iter:  18 16:14:33   -13.468200c -3.46  -4.47c   -2.0000
iter:  19 16:14:59   -13.468202c -4.23  -4.81c   -2.0000
iter:  20 16:15:26   -13.468202c -3.63  -4.50c   -2.0000
iter:  21 16:15:53   -13.468199c -2.94  -4.49c   -2.0000
iter:  22 16:16:20   -13.468202c -4.21  -4.81c   -2.0000
iter:  23 16:16:47   -13.468203c -5.04  -5.33c   -2.0000
iter:  24 16:17:13   -13.468203c -5.79  -5.12c   -2.0000
iter:  25 16:17:40   -13.468203c -4.12  -5.02c   -2.0000
iter:  26 16:18:07   -13.468203c -4.86  -5.32c   -2.0000
iter:  27 16:18:35   -13.468203c -5.95  -5.88c   -2.0000
iter:  28 16:19:02   -13.468203c -5.75  -5.77c   -2.0000
iter:  29 16:19:29   -13.468203c -5.53  -5.42c   -2.0000
iter:  30 16:19:55   -13.468203c -4.45  -5.29c   -2.0000
iter:  31 16:20:22   -13.468203c -5.86  -5.91c   -2.0000
iter:  32 16:20:50   -13.468203c -6.66  -6.01c   -2.0000
iter:  33 16:21:18   -13.468203c -5.93  -5.69c   -2.0000
iter:  34 16:21:44   -13.468203c -5.34  -5.69c   -2.0000
iter:  35 16:22:11   -13.468203c -6.20  -5.80c   -2.0000
iter:  36 16:22:39   -13.468203c -6.87  -6.34c   -2.0000
iter:  37 16:23:04   -13.468203c -7.00  -6.06c   -2.0000
iter:  38 16:23:33   -13.468203c -5.70  -6.12c   -2.0000
iter:  39 16:24:00   -13.468203c -6.93  -6.61c   -2.0000
iter:  40 16:24:29   -13.468203c -8.55c -6.98c   -2.0000

Occupied states converged after 92 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:24:40   -9.721154     1.5e+00
iter:   2  16:24:54   -9.825067     3.9e+00
iter:   3  16:25:07   -9.900883     9.2e+00
iter:   4  16:25:22   -9.972250     7.9e+00
iter:   5  16:25:36  -10.025309     6.0e+01
iter:   6  16:25:50  -10.078370     4.3e+01
iter:   7  16:26:04  -10.134799     1.5e+01
iter:   8  16:26:18  -10.161109     2.4e+01
iter:   9  16:26:32  -10.156957     7.0e+01
iter:  10  16:26:46  -10.171081     2.1e+01
iter:  11  16:26:59  -10.122456     1.2e+02
iter:  12  16:27:14  -10.155152     4.0e+01
iter:  13  16:27:27  -10.171414     1.9e+01
iter:  14  16:27:40  -10.094072     2.2e+02
iter:  15  16:27:53  -10.189037     3.3e+00
iter:  16  16:28:08  -10.190281     2.5e+00
iter:  17  16:28:22  -10.157668     8.0e+01
iter:  18  16:28:35  -10.179325     3.1e+01
iter:  19  16:28:48  -10.186055     1.3e+01
iter:  20  16:29:02  -10.187269     5.8e+00
iter:  21  16:29:16  -10.183276     1.0e+01
iter:  22  16:29:29  -10.163652     3.9e+01
iter:  23  16:29:43  -10.175956     7.6e+00
iter:  24  16:29:58  -10.180371     3.6e+00
iter:  25  16:30:12  -10.178793     1.2e+01
iter:  26  16:30:25  -10.182296     8.6e+00
iter:  27  16:30:39  -10.183878     4.1e+00
iter:  28  16:30:53  -10.177391     9.0e+00
iter:  29  16:31:07  -10.174927     2.1e+01
iter:  30  16:31:21  -10.182184     1.8e+00
iter:  31  16:31:34  -10.183578     1.3e-01
iter:  32  16:31:49  -10.183379     1.5e+00
iter:  33  16:32:04  -10.182264     1.2e+00
iter:  34  16:32:19  -10.137969     9.5e+01
iter:  35  16:32:32  -10.174861     9.6e+00
iter:  36  16:32:46  -10.179527     2.4e+00
iter:  37  16:33:00  -10.179168     1.6e+00
iter:  38  16:33:14  -10.177755     3.6e+00
iter:  39  16:33:28  -10.178894     2.1e+00
iter:  40  16:33:43  -10.176234     3.0e+00
iter:  41  16:33:56  -10.177406     3.3e+00
iter:  42  16:34:12  -10.179437     1.1e+00
iter:  43  16:34:25  -10.180454     2.8e-01
iter:  44  16:34:39  -10.179921     3.0e-01
iter:  45  16:34:52  -10.176510     4.2e+00
iter:  46  16:35:06  -10.178463     6.3e-01
iter:  47  16:35:20  -10.179388     5.0e-01
iter:  48  16:35:33  -10.179190     4.3e-01
iter:  49  16:35:47  -10.177748     3.0e+00
iter:  50  16:36:01  -10.178771     4.3e-01
iter:  51  16:36:14  -10.179123     2.3e-01
iter:  52  16:36:28  -10.179319     2.6e-01
iter:  53  16:36:42  -10.178868     2.6e+00
iter:  54  16:36:56  -10.179221     1.5e-01
iter:  55  16:37:09  -10.179458     7.8e-02
iter:  56  16:37:23  -10.179383     8.8e-02
iter:  57  16:37:37  -10.178771     1.5e+00
iter:  58  16:37:51  -10.178939     3.6e-01
iter:  59  16:38:04  -10.178438     1.0e-01
iter:  60  16:38:18  -10.178137     2.2e-01
iter:  61  16:38:32  -10.176883     4.9e-01
iter:  62  16:38:46  -10.176464     4.3e-01
iter:  63  16:39:00  -10.176736     2.5e-01
iter:  64  16:39:13  -10.176801     1.0e+00
iter:  65  16:39:27  -10.176859     2.0e+00
iter:  66  16:39:40  -10.177551     1.9e-01
iter:  67  16:39:54  -10.177744     1.9e-02
iter:  68  16:40:09  -10.177837     2.2e-01
iter:  69  16:40:24  -10.178079     2.3e-01
iter:  70  16:40:38  -10.177236     3.0e+00
iter:  71  16:40:52  -10.178316     2.3e-02
iter:  72  16:41:07  -10.178339     1.0e-02
iter:  73  16:41:21  -10.178286     6.2e-02
iter:  74  16:41:34  -10.178065     4.7e-01
iter:  75  16:41:48  -10.178065     4.8e-02
iter:  76  16:42:03  -10.178055     4.9e-02
iter:  77  16:42:16  -10.174673     8.4e+00
iter:  78  16:42:29  -10.177774     9.4e-02
iter:  79  16:42:44  -10.177854     1.8e-02
iter:  80  16:42:58  -10.177811     8.5e-02
iter:  81  16:43:12  -10.177527     5.5e-01
iter:  82  16:43:26  -10.177654     1.1e-01
iter:  83  16:43:40  -10.177619     2.5e-02
iter:  84  16:43:54  -10.177442     8.7e-02
iter:  85  16:44:07  -10.177287     2.2e-01
iter:  86  16:44:21  -10.176647     1.3e+00
iter:  87  16:44:35  -10.177234     1.8e-02
iter:  88  16:44:49  -10.177263     5.6e-03
iter:  89  16:45:04  -10.177261     8.8e-02
iter:  90  16:45:19  -10.177210     1.4e-01
iter:  91  16:45:33  -10.177198     4.8e-02
iter:  92  16:45:46  -10.177219     1.5e-02
iter:  93  16:46:00  -10.176681     1.4e+00
iter:  94  16:46:14  -10.177177     2.5e-02
iter:  95  16:46:28  -10.177196     5.6e-03
iter:  96  16:46:42  -10.177216     1.6e-02
iter:  97  16:46:55  -10.177235     3.0e-02
iter:  98  16:47:09  -10.177241     1.2e-02
iter:  99  16:47:24  -10.177237     5.8e-03
iter: 100  16:47:37  -10.177232     1.2e-02
iter: 101  16:47:50  -10.177221     7.7e-02
iter: 102  16:48:03  -10.177247     7.4e-03
iter: 103  16:48:18  -10.177248     3.5e-03
iter: 104  16:48:31  -10.177242     6.1e-03
iter: 105  16:48:45  -10.177227     2.8e-02
iter: 106  16:48:59  -10.177232     5.4e-03
iter: 107  16:49:13  -10.177233     1.2e-03
iter: 108  16:49:27  -10.177224     3.1e-03
iter: 109  16:49:42  -10.177208     6.2e-03
iter: 110  16:49:56  -10.177125     8.9e-02
iter: 111  16:50:10  -10.177148     4.5e-03
iter: 112  16:50:24  -10.177152     2.2e-03
iter: 113  16:50:38  -10.177124     3.9e-03
iter: 114  16:50:52  -10.177025     1.5e-01
iter: 115  16:51:05  -10.177078     1.1e-02
iter: 116  16:51:18  -10.177077     7.2e-04
iter: 117  16:51:31  -10.177052     1.1e-02
iter: 118  16:51:45  -10.177033     1.2e-02
iter: 119  16:51:58  -10.176992     4.6e-02
iter: 120  16:52:12  -10.177007     2.1e-03
iter: 121  16:52:27  -10.177012     1.1e-03
iter: 122  16:52:40  -10.177011     3.7e-03
iter: 123  16:52:53  -10.177010     5.8e-03
iter: 124  16:53:07  -10.176995     5.3e-02
iter: 125  16:53:20  -10.177012     3.8e-03
iter: 126  16:53:34  -10.177018     1.5e-03
iter: 127  16:53:47  -10.177031     4.6e-03
iter: 128  16:54:02  -10.177038     8.7e-03
iter: 129  16:54:16  -10.177042     7.9e-02
iter: 130  16:54:31  -10.177072     1.4e-02
iter: 131  16:54:45  -10.177103     8.1e-03
iter: 132  16:54:59  -10.177098     4.2e-02
iter: 133  16:55:13  -10.176962     1.6e-01
iter: 134  16:55:28  -10.176583     2.4e-01
iter: 135  16:55:42  -10.176004     2.5e-01
iter: 136  16:55:55  -10.173925     4.7e+00
iter: 137  16:56:09  -10.175947     1.8e-01
iter: 138  16:56:23  -10.175842     1.1e+00
iter: 139  16:56:37  -10.174862     1.7e+00
iter: 140  16:56:51  -10.175793     1.7e-01
iter: 141  16:57:05  -10.175919     4.0e-01
iter: 142  16:57:18  -10.175678     9.7e-01
iter: 143  16:57:32  -10.174746     2.0e+00
iter: 144  16:57:47  -10.168294     1.7e+01
iter: 145  16:58:01  -10.174686     7.8e-01
iter: 146  16:58:15  -10.175278     1.0e-01
iter: 147  16:58:29  -10.174569     1.8e+00
iter: 148  16:58:43  -10.173103     3.3e+00
iter: 149  16:58:57  -10.167110     1.8e+01
iter: 150  16:59:12  -10.172698     1.9e+00
iter: 151  16:59:27  -10.173815     2.6e-01
iter: 152  16:59:40  -10.173784     3.6e-01
iter: 153  16:59:54  -10.173146     1.4e+00
iter: 154  17:00:08  -10.142311     8.3e+01
iter: 155  17:00:23  -10.173120     1.3e+00
iter: 156  17:00:36  -10.173698     2.1e-01
iter: 157  17:00:50  -10.173856     6.2e-02
iter: 158  17:01:04  -10.171348     6.4e+00
iter: 159  17:01:17  -10.173092     1.7e+00
iter: 160  17:01:31  -10.173677     1.4e-01
iter: 161  17:01:46  -10.173408     5.5e-01
iter: 162  17:02:00  -10.171855     4.3e+00
iter: 163  17:02:13  -10.172260     2.3e+00
iter: 164  17:02:27  -10.173244     1.1e-01
iter: 165  17:02:42  -10.173309     1.1e-02
iter: 166  17:02:56  -10.173132     5.1e-01
iter: 167  17:03:10  -10.173181     1.2e-01
iter: 168  17:03:23  -10.171899     3.2e+00
iter: 169  17:03:37  -10.173063     2.3e-01
iter: 170  17:03:52  -10.173129     8.3e-02
iter: 171  17:04:06  -10.172979     3.0e-01
iter: 172  17:04:20  -10.172666     9.1e-01
iter: 173  17:04:33  -10.171994     2.3e+00
iter: 174  17:04:47  -10.172917     3.4e-02
iter: 175  17:05:01  -10.172958     3.2e-02
iter: 176  17:05:14  -10.172950     1.0e-01
iter: 177  17:05:29  -10.172085     2.4e+00
iter: 178  17:05:42  -10.172876     2.3e-01
iter: 179  17:05:55  -10.172966     2.7e-02
iter: 180  17:06:09  -10.172918     1.5e-01
iter: 181  17:06:23  -10.172767     4.9e-01
iter: 182  17:06:37  -10.172866     3.5e-02
iter: 183  17:06:51  -10.172888     1.9e-02
iter: 184  17:07:05  -10.172905     1.0e-02
iter: 185  17:07:19  -10.172891     8.6e-02
iter: 186  17:07:33  -10.172810     2.1e-01
iter: 187  17:07:48  -10.172895     1.9e-02
iter: 188  17:08:01  -10.172904     2.2e-02
iter: 189  17:08:14  -10.172899     3.1e-02
iter: 190  17:08:29  -10.172699     4.6e-01
iter: 191  17:08:43  -10.172849     3.2e-02
iter: 192  17:08:58  -10.172855     1.0e-02
iter: 193  17:09:12  -10.172816     5.5e-02
iter: 194  17:09:25  -10.172798     5.9e-02
iter: 195  17:09:39  -10.172677     2.8e-01
iter: 196  17:09:53  -10.172791     5.8e-03
iter: 197  17:10:07  -10.172799     4.1e-03
iter: 198  17:10:22  -10.172792     2.6e-02
iter: 199  17:10:36  -10.172789     2.6e-02
iter: 200  17:10:50  -10.172738     1.1e-01
iter: 201  17:11:04  -10.172782     2.1e-03
iter: 202  17:11:18  -10.172780     1.0e-02
iter: 203  17:11:31  -10.172764     1.9e-02
iter: 204  17:11:45  -10.172743     3.4e-02
iter: 205  17:12:00  -10.172677     1.6e-01
iter: 206  17:12:14  -10.172744     3.3e-03
iter: 207  17:12:27  -10.172750     2.0e-03
iter: 208  17:12:41  -10.172751     2.3e-02
iter: 209  17:12:56  -10.172739     8.8e-02
iter: 210  17:13:11  -10.172768     6.1e-03
iter: 211  17:13:24  -10.172774     8.7e-04
iter: 212  17:13:38  -10.172773     6.1e-03
iter: 213  17:13:52  -10.172757     6.3e-02
iter: 214  17:14:06  -10.172778     3.2e-03
iter: 215  17:14:20  -10.172782     2.9e-03
iter: 216  17:14:34  -10.172783     1.4e-02
iter: 217  17:14:48  -10.172792     2.8e-02
iter: 218  17:15:01  -10.172807     1.6e-02
iter: 219  17:15:15  -10.172822     3.1e-03
iter: 220  17:15:31  -10.172833     3.5e-03
iter: 221  17:15:44  -10.172836     2.0e-02
iter: 222  17:15:58  -10.172792     1.3e-01
iter: 223  17:16:08  -10.172837     2.4e-03
iter: 224  17:16:18  -10.172835     1.7e-03
iter: 225  17:16:28  -10.172826     1.2e-03
iter: 226  17:16:38  -10.172806     3.6e-02
iter: 227  17:16:47  -10.172820     1.4e-03
iter: 228  17:16:57  -10.172819     8.4e-05

Unoccupied orbitals converged after 228 iterations

Converged after 40 iterations.

Dipole moment: (0.000000, 0.000052, 0.238005) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.483274)
   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:        +20.409871
Potential:      -20.900754
External:        +0.000000
XC:             -13.221091
Entropy (-ST):   +0.000000
Local:           +0.243771
SIC:             +0.000000
--------------------------
Free energy:    -13.468203
Extrapolated:   -13.468203

Spin contamination: 0.009218 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -24.78901    1.00000    -26.10541    1.00000
    1    -14.92818    1.00000    -15.56624    1.00000
    2    -14.92771    1.00000    -15.56623    1.00000
    3     -9.21209    0.00000    -12.78012    1.00000
    4     -1.48225    0.00000     -2.61424    1.00000
    5      0.10462    0.00000     -1.02087    0.00000
    6      0.10523    0.00000     -1.02072    0.00000
    7      0.33050    0.00000     -0.62082    0.00000
    8      0.46118    0.00000     -0.09471    0.00000
    9      0.63783    0.00000     -0.01740    0.00000
   10      0.66419    0.00000     -0.00993    0.00000
   11      0.72375    0.00000      0.22038    0.00000
   12      0.75928    0.00000      0.22721    0.00000
   13      0.76622    0.00000      0.28113    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.119     0.119   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.792     0.008   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:                                0.055     0.055   0.0% |
 Hartree integrate/restrict:                 0.079     0.079   0.0% |
 Poisson:                                    0.370     0.018   0.0% |
  Communicate from 1D:                       0.052     0.052   0.0% |
  Communicate from 2D:                       0.052     0.052   0.0% |
  Communicate to 1D:                         0.067     0.067   0.0% |
  Communicate to 2D:                         0.062     0.062   0.0% |
  FFT 1D:                                    0.029     0.029   0.0% |
  FFT 2D:                                    0.090     0.090   0.0% |
 XC 3D grid:                                 1.265     1.265   0.0% |
 vbar:                                       0.014     0.014   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4577.953     4.929   0.1% |
 Apply hamiltonian:                          1.057     1.057   0.0% |
 Direct Minimisation step:                4565.960   285.627   6.2% |-|
  Get Search Direction:                   3203.992  3203.992  69.7% |---------------------------|
  Gradient unoccupied orbitals:            415.541   103.028   2.2% ||
   Apply hamiltonian:                      260.057   260.057   5.7% |-|
   Orthonormalize:                          52.455     0.144   0.0% |
    calc_s_matrix:                          10.011    10.011   0.2% |
    inverse-cholesky:                       19.578    19.578   0.4% |
    projections:                             0.061     0.061   0.0% |
    rotate_psi_s:                           22.661    22.661   0.5% |
  Inner loop:                              650.268    37.210   0.8% |
   Energy and gradients:                   167.950     2.572   0.1% |
    Unitary gradients:                      16.316    16.316   0.4% |
    e/g grid calculations:                 149.062     3.750   0.1% |
     Apply hamiltonian:                    145.312   145.312   3.2% ||
   Unitary matrix:                           0.062     0.062   0.0% |
   Update Kohn-Sham energy:                445.045     0.018   0.0% |
    Density:                                39.922     0.021   0.0% |
     Atomic density matrices:                7.815     7.815   0.2% |
     Mix:                                   26.966    26.966   0.6% |
     Multipole moments:                      1.469     1.469   0.0% |
     Pseudo density:                         3.651     3.648   0.1% |
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                           405.105     0.378   0.0% |
     Atomic:                                 0.052     0.052   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.081     0.081   0.0% |
     Communicate:                           13.982    13.982   0.3% |
     Hartree integrate/restrict:            14.241    14.241   0.3% |
     New Kinetic Energy:                    44.398    44.398   1.0% |
     Poisson:                               58.789     4.116   0.1% |
      Communicate from 1D:                   9.312     9.312   0.2% |
      Communicate from 2D:                   9.411     9.411   0.2% |
      Communicate to 1D:                     8.969     8.969   0.2% |
      Communicate to 2D:                     9.883     9.883   0.2% |
      FFT 1D:                                5.485     5.485   0.1% |
      FFT 2D:                               11.612    11.612   0.3% |
     XC 3D grid:                           272.180   272.180   5.9% |-|
     vbar:                                   1.005     1.005   0.0% |
  Orthonormalize:                           10.532     0.039   0.0% |
   calc_s_matrix:                            1.961     1.961   0.0% |
   inverse-cholesky:                         3.867     3.867   0.1% |
   projections:                              0.020     0.020   0.0% |
   rotate_psi_s:                             4.645     4.645   0.1% |
 Inner loop:                                 5.856     0.638   0.0% |
  Energy and gradients:                      1.387     0.014   0.0% |
   Unitary gradients:                        0.130     0.130   0.0% |
   e/g grid calculations:                    1.243     0.018   0.0% |
    Apply hamiltonian:                       1.225     1.225   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   3.830     0.000   0.0% |
   Density:                                  0.280     0.000   0.0% |
    Atomic density matrices:                 0.048     0.048   0.0% |
    Mix:                                     0.199     0.199   0.0% |
    Multipole moments:                       0.004     0.004   0.0% |
    Pseudo density:                          0.029     0.029   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.550     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:                             0.094     0.094   0.0% |
    Hartree integrate/restrict:              0.089     0.089   0.0% |
    New Kinetic Energy:                      0.383     0.383   0.0% |
    Poisson:                                 0.560     0.036   0.0% |
     Communicate from 1D:                    0.147     0.147   0.0% |
     Communicate from 2D:                    0.114     0.114   0.0% |
     Communicate to 1D:                      0.096     0.096   0.0% |
     Communicate to 2D:                      0.062     0.062   0.0% |
     FFT 1D:                                 0.039     0.039   0.0% |
     FFT 2D:                                 0.067     0.067   0.0% |
    XC 3D grid:                              2.415     2.415   0.1% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.151     0.000   0.0% |
  Orthonormalize:                            0.151     0.000   0.0% |
   calc_s_matrix:                            0.030     0.030   0.0% |
   inverse-cholesky:                         0.013     0.013   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.107     0.107   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      17.555    17.555   0.4% |
-------------------------------------------------------------------
Total:                                              4597.420 100.0%

Memory usage: 2.36 GiB
Date: Sat Aug 19 17:17:10 2023
