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

User:   aes38@compute-32
Date:   Sun Aug 20 14:02:58 2023
Arch:   x86_64
Pid:    1434860
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/startfd/fifthext
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: 338.05 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: 445.74 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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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
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 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:05:01    -9.798158  +0.65  -3.78    -2.0000
iter:   2 14:06:22   -10.393298  -0.19  -4.51c   -2.0000
iter:   3 14:07:32   -10.457737  -0.81  -4.25c   -2.0000
iter:   4 14:08:55   -10.522814  -0.37  -4.31c   -2.0000
iter:   5 14:10:19   -10.529951  +0.82  -3.15    -2.0000
iter:   6 14:11:36   -10.485748  +1.58  -3.43    -2.0000
iter:   7 14:13:00   -10.265336  +2.05  -3.10    -2.0000
iter:   8 14:25:22   -10.782457  +0.75  -1.54    -2.0000
iter:   9 14:26:42   -13.297980  -0.29  -4.96c   -2.0000
iter:  10 14:27:28   -13.251182  +1.73  -3.89    -2.0000
iter:  11 14:28:15   -11.796939  +2.75  -4.61c   -2.0000
iter:  12 14:29:02   -13.362983  +1.45  -4.75c   -2.0000
iter:  13 14:29:43   -13.452827  -0.27  -3.96    -2.0000
iter:  14 14:30:32   -13.455187  +0.42  -4.98c   -2.0000
iter:  15 14:31:12   -13.466067  -0.48  -4.08c   -2.0000
iter:  16 14:31:53   -13.462545  +0.24  -4.44c   -2.0000
iter:  17 14:32:34   -13.467663  -1.04  -4.56c   -2.0000
iter:  18 14:33:17   -13.467949  -1.46  -4.98c   -2.0000
iter:  19 14:33:57   -13.468076c -1.62  -4.89c   -2.0000
iter:  20 14:34:30   -13.467146c -0.43  -4.38c   -2.0000
iter:  21 14:35:05   -13.468151c -2.00  -5.31c   -2.0000
iter:  22 14:35:33   -13.468183c -3.42  -4.19c   -2.0000
iter:  23 14:36:08   -13.468180c -2.39  -4.54c   -2.0000
iter:  24 14:36:41   -13.468168c -1.95  -4.60c   -2.0000
iter:  25 14:37:16   -13.468143c -1.68  -4.58c   -2.0000
iter:  26 14:37:43   -13.468201c -3.54  -4.21c   -2.0000
iter:  27 14:38:10   -13.468202c -3.92  -4.92c   -2.0000
iter:  28 14:38:37   -13.468202c -3.45  -4.48c   -2.0000
iter:  29 14:39:04   -13.468193c -2.43  -4.42c   -2.0000
iter:  30 14:39:31   -13.468202c -3.96  -5.06c   -2.0000
iter:  31 14:39:58   -13.468203c -5.30  -5.36c   -2.0000
iter:  32 14:40:25   -13.468203c -4.70  -5.00c   -2.0000
iter:  33 14:40:52   -13.468203c -4.56  -5.18c   -2.0000
iter:  34 14:41:20   -13.468203c -4.04  -5.16c   -2.0000
iter:  35 14:41:47   -13.468203c -6.09  -5.54c   -2.0000
iter:  36 14:42:15   -13.468203c -6.47  -6.01c   -2.0000
iter:  37 14:42:43   -13.468203c -5.49  -5.51c   -2.0000
iter:  38 14:43:11   -13.468203c -5.21  -5.62c   -2.0000
iter:  39 14:43:38   -13.468203c -5.58  -5.55c   -2.0000
iter:  40 14:44:06   -13.468203c -6.80  -6.25c   -2.0000
iter:  41 14:44:33   -13.468203c -6.43  -5.97c   -2.0000
iter:  42 14:45:00   -13.468203c -6.08  -5.90c   -2.0000
iter:  43 14:45:27   -13.468203c -5.59  -5.70c   -2.0000
iter:  44 14:45:54   -13.468203c -7.33  -6.49c   -2.0000
iter:  45 14:46:21   -13.468203c -7.08  -6.49c   -2.0000
iter:  46 14:46:47   -13.468203c -6.88  -6.25c   -2.0000
iter:  47 14:47:14   -13.468203c -5.60  -6.00c   -2.0000
iter:  48 14:47:41   -13.468203c -7.42c -6.78c   -2.0000

Occupied states converged after 77 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:47:51   -9.717867     1.7e+00
iter:   2  14:48:04   -9.815174     3.4e+01
iter:   3  14:48:19   -9.877256     6.1e+00
iter:   4  14:48:33   -9.919499     4.2e+00
iter:   5  14:48:47   -9.980598     3.6e+01
iter:   6  14:49:01  -10.047021     2.7e+01
iter:   7  14:49:15  -10.117557     1.4e+01
iter:   8  14:49:29  -10.161956     9.4e+00
iter:   9  14:49:43  -10.183856     1.8e+00
iter:  10  14:49:58  -10.177827     5.4e+00
iter:  11  14:50:11  -10.135127     8.4e+01
iter:  12  14:50:25  -10.160090     1.7e+01
iter:  13  14:50:41  -10.175330     2.6e+01
iter:  14  14:50:55  -10.184562     1.4e+01
iter:  15  14:51:10  -10.191045     2.4e+00
iter:  16  14:51:24  -10.193193     2.4e+00
iter:  17  14:51:38  -10.194001     3.2e+00
iter:  18  14:51:52  -10.140180     1.2e+02
iter:  19  14:52:06  -10.182321     2.0e+01
iter:  20  14:52:20  -10.194142     4.1e-01
iter:  21  14:52:34  -10.193414     8.2e-01
iter:  22  14:52:48  -10.194450     3.4e+00
iter:  23  14:53:02  -10.155304     1.1e+02
iter:  24  14:53:16  -10.197072     4.5e+00
iter:  25  14:53:29  -10.198536     4.9e-01
iter:  26  14:53:43  -10.199188     3.8e-01
iter:  27  14:53:56  -10.198727     2.5e+00
iter:  28  14:54:11  -10.196739     8.0e+00
iter:  29  14:54:24  -10.197892     3.0e+00
iter:  30  14:54:39  -10.200815     4.4e-01
iter:  31  14:54:53  -10.199912     2.4e+00
iter:  32  14:55:06  -10.191269     2.0e+01
iter:  33  14:55:19  -10.196063     7.6e+00
iter:  34  14:55:33  -10.199765     1.9e+00
iter:  35  14:55:47  -10.200585     6.4e-01
iter:  36  14:56:01  -10.197964     6.6e+00
iter:  37  14:56:16  -10.179589     4.1e+01
iter:  38  14:56:30  -10.197582     3.8e+00
iter:  39  14:56:45  -10.199907     7.4e-01
iter:  40  14:56:59  -10.199694     2.4e+00
iter:  41  14:57:14  -10.191780     2.2e+01
iter:  42  14:57:28  -10.199646     2.3e+00
iter:  43  14:57:41  -10.200394     3.5e-01
iter:  44  14:57:55  -10.199326     1.0e+00
iter:  45  14:58:09  -10.195832     7.1e+00
iter:  46  14:58:24  -10.165472     7.1e+01
iter:  47  14:58:38  -10.198647     2.7e+00
iter:  48  14:58:53  -10.200259     8.2e-02
iter:  49  14:59:08  -10.200020     9.9e-01
iter:  50  14:59:22  -10.196778     7.8e+00
iter:  51  14:59:35  -10.199536     1.4e+00
iter:  52  14:59:49  -10.200422     2.0e-01
iter:  53  15:00:03  -10.199989     4.3e-01
iter:  54  15:00:17  -10.196735     8.9e+00
iter:  55  15:00:31  -10.199994     8.1e-01
iter:  56  15:00:44  -10.200451     6.3e-02
iter:  57  15:00:59  -10.200377     2.9e-01
iter:  58  15:01:12  -10.200252     3.6e-01
iter:  59  15:01:26  -10.195780     1.1e+01
iter:  60  15:01:39  -10.199838     6.0e-01
iter:  61  15:01:54  -10.200247     6.0e-02
iter:  62  15:02:07  -10.200139     4.0e-01
iter:  63  15:02:21  -10.199653     8.9e-01
iter:  64  15:02:35  -10.197607     3.9e+00
iter:  65  15:02:49  -10.199384     2.1e-01
iter:  66  15:03:02  -10.199794     1.1e-01
iter:  67  15:03:15  -10.200064     1.5e-01
iter:  68  15:03:29  -10.199981     6.5e-01
iter:  69  15:03:43  -10.198694     3.0e+00
iter:  70  15:03:55  -10.200051     1.5e-01
iter:  71  15:04:08  -10.200191     3.8e-02
iter:  72  15:04:22  -10.200203     1.8e-01
iter:  73  15:04:36  -10.199815     1.0e+00
iter:  74  15:04:49  -10.199708     2.8e-01
iter:  75  15:05:03  -10.199908     1.0e-01
iter:  76  15:05:16  -10.200040     6.3e-02
iter:  77  15:05:30  -10.199767     9.9e-01
iter:  78  15:05:43  -10.199867     4.8e-01
iter:  79  15:05:57  -10.200073     7.0e-02
iter:  80  15:06:11  -10.200015     2.7e-01
iter:  81  15:06:25  -10.200070     9.9e-02
iter:  82  15:06:38  -10.200076     4.5e-02
iter:  83  15:06:51  -10.199931     1.8e-01
iter:  84  15:07:05  -10.199285     1.7e+00
iter:  85  15:07:19  -10.199867     2.3e-01
iter:  86  15:07:32  -10.199983     8.5e-02
iter:  87  15:07:45  -10.200036     9.1e-02
iter:  88  15:07:59  -10.199767     8.0e-01
iter:  89  15:08:13  -10.200100     7.8e-02
iter:  90  15:08:27  -10.200158     1.8e-02
iter:  91  15:08:40  -10.200185     1.4e-02
iter:  92  15:08:55  -10.200104     2.6e-01
iter:  93  15:09:08  -10.200163     7.8e-02
iter:  94  15:09:22  -10.200182     7.9e-03
iter:  95  15:09:36  -10.200164     2.1e-02
iter:  96  15:09:50  -10.200174     2.2e-02
iter:  97  15:10:05  -10.199318     2.3e+00
iter:  98  15:10:18  -10.200197     4.7e-02
iter:  99  15:10:32  -10.200224     5.2e-03
iter: 100  15:10:45  -10.200231     4.8e-02
iter: 101  15:10:59  -10.200215     7.7e-02
iter: 102  15:11:12  -10.200206     2.0e-02
iter: 103  15:11:26  -10.200216     5.0e-03
iter: 104  15:11:39  -10.200211     6.1e-03
iter: 105  15:11:52  -10.200182     1.9e-02
iter: 106  15:12:05  -10.200145     4.1e-02
iter: 107  15:12:18  -10.200179     4.5e-03
iter: 108  15:12:32  -10.200199     4.2e-03
iter: 109  15:12:46  -10.200201     5.3e-03
iter: 110  15:13:00  -10.200182     4.3e-02
iter: 111  15:13:14  -10.200196     5.3e-03
iter: 112  15:13:28  -10.200204     2.1e-03
iter: 113  15:13:41  -10.200203     3.4e-03
iter: 114  15:13:55  -10.200194     2.1e-02
iter: 115  15:14:09  -10.200189     2.8e-03
iter: 116  15:14:23  -10.200195     1.6e-03
iter: 117  15:14:38  -10.200198     1.9e-03
iter: 118  15:14:52  -10.200209     8.0e-03
iter: 119  15:15:05  -10.200211     3.6e-03
iter: 120  15:15:19  -10.200211     1.7e-03
iter: 121  15:15:34  -10.200210     2.2e-03
iter: 122  15:15:47  -10.200204     7.7e-03
iter: 123  15:16:02  -10.200158     9.7e-02
iter: 124  15:16:15  -10.200192     7.4e-03
iter: 125  15:16:30  -10.200191     5.2e-03
iter: 126  15:16:44  -10.200176     1.6e-02
iter: 127  15:16:58  -10.200147     6.7e-02
iter: 128  15:17:13  -10.200169     9.6e-03
iter: 129  15:17:27  -10.200176     1.6e-03
iter: 130  15:17:42  -10.200173     1.3e-02
iter: 131  15:17:57  -10.200170     1.5e-02
iter: 132  15:18:11  -10.200057     2.5e-01
iter: 133  15:18:27  -10.200108     3.5e-02
iter: 134  15:18:41  -10.200085     3.0e-02
iter: 135  15:18:55  -10.199925     8.3e-02
iter: 136  15:19:09  -10.199459     7.3e-01
iter: 137  15:19:23  -10.199149     9.0e-01
iter: 138  15:19:38  -10.198164     1.1e+00
iter: 139  15:19:52  -10.196342     3.3e+00
iter: 140  15:20:07  -10.198242     6.1e-01
iter: 141  15:20:22  -10.198400     4.5e-01
iter: 142  15:20:36  -10.198404     8.9e-01
iter: 143  15:20:50  -10.198587     7.7e-01
iter: 144  15:21:05  -10.193243     1.5e+01
iter: 145  15:21:20  -10.198368     1.5e+00
iter: 146  15:21:34  -10.199099     2.7e-01
iter: 147  15:21:48  -10.199128     3.2e-01
iter: 148  15:22:02  -10.198891     3.5e-01
iter: 149  15:22:16  -10.195139     8.4e+00
iter: 150  15:22:30  -10.198204     4.0e-01
iter: 151  15:22:45  -10.198802     7.5e-02
iter: 152  15:22:59  -10.198645     2.0e-01
iter: 153  15:23:13  -10.197247     4.8e+00
iter: 154  15:23:28  -10.198717     4.1e-01
iter: 155  15:23:42  -10.198972     4.3e-02
iter: 156  15:23:55  -10.198747     1.4e-01
iter: 157  15:24:09  -10.198633     5.8e-01
iter: 158  15:24:23  -10.197303     2.2e+00
iter: 159  15:24:37  -10.198407     1.4e-01
iter: 160  15:24:51  -10.198619     6.2e-02
iter: 161  15:25:05  -10.198554     2.4e-01
iter: 162  15:25:19  -10.197859     1.5e+00
iter: 163  15:25:32  -10.197879     5.1e-01
iter: 164  15:25:46  -10.198059     1.1e-01
iter: 165  15:25:59  -10.198021     2.7e-01
iter: 166  15:26:14  -10.198033     1.7e-01
iter: 167  15:26:28  -10.198172     8.5e-02
iter: 168  15:26:42  -10.198285     8.6e-02
iter: 169  15:26:56  -10.198383     9.2e-02
iter: 170  15:27:09  -10.198467     6.4e-02
iter: 171  15:27:23  -10.198359     4.1e-01
iter: 172  15:27:37  -10.198409     2.9e-01
iter: 173  15:27:51  -10.198543     8.3e-02
iter: 174  15:28:06  -10.198584     7.2e-02
iter: 175  15:28:20  -10.198570     4.5e-02
iter: 176  15:28:35  -10.198449     4.7e-02
iter: 177  15:28:49  -10.197940     1.2e+00
iter: 178  15:29:04  -10.198404     6.6e-02
iter: 179  15:29:18  -10.198475     2.1e-02
iter: 180  15:29:32  -10.198450     8.0e-02
iter: 181  15:29:46  -10.198502     4.1e-02
iter: 182  15:30:00  -10.198518     6.1e-02
iter: 183  15:30:14  -10.198560     8.3e-03
iter: 184  15:30:28  -10.198572     8.7e-03
iter: 185  15:30:42  -10.198541     5.9e-02
iter: 186  15:30:57  -10.198546     4.5e-02
iter: 187  15:31:11  -10.198562     1.4e-02
iter: 188  15:31:25  -10.198564     5.4e-03
iter: 189  15:31:40  -10.198555     1.6e-02
iter: 190  15:31:54  -10.198504     4.5e-02
iter: 191  15:32:08  -10.198520     8.1e-03
iter: 192  15:32:22  -10.198520     3.3e-02
iter: 193  15:32:35  -10.198536     3.6e-02
iter: 194  15:32:49  -10.198489     8.9e-02
iter: 195  15:33:03  -10.198535     1.0e-02
iter: 196  15:33:16  -10.198545     9.8e-03
iter: 197  15:33:30  -10.198542     1.2e-02
iter: 198  15:33:41  -10.198360     4.7e-01
iter: 199  15:33:51  -10.198529     2.8e-02
iter: 200  15:34:01  -10.198547     2.8e-03
iter: 201  15:34:11  -10.198542     1.9e-02
iter: 202  15:34:21  -10.198548     3.3e-02
iter: 203  15:34:31  -10.198538     5.3e-02
iter: 204  15:34:41  -10.198568     4.8e-03
iter: 205  15:34:51  -10.198575     9.5e-03
iter: 206  15:35:01  -10.198580     7.3e-03
iter: 207  15:35:11  -10.198479     2.4e-01
iter: 208  15:35:22  -10.198565     1.6e-02
iter: 209  15:35:32  -10.198572     2.2e-03
iter: 210  15:35:42  -10.198566     1.2e-02
iter: 211  15:35:52  -10.198565     1.5e-02
iter: 212  15:36:02  -10.198551     3.8e-02
iter: 213  15:36:12  -10.198567     1.4e-03
iter: 214  15:36:22  -10.198570     9.0e-04
iter: 215  15:36:33  -10.198577     9.1e-04
iter: 216  15:36:43  -10.198566     3.3e-02
iter: 217  15:36:53  -10.198577     4.8e-03
iter: 218  15:37:03  -10.198578     6.2e-04
iter: 219  15:37:13  -10.198576     3.5e-03
iter: 220  15:37:24  -10.198575     5.1e-03
iter: 221  15:37:34  -10.198574     2.8e-03
iter: 222  15:37:44  -10.198576     2.0e-04

Unoccupied orbitals converged after 222 iterations

Converged after 48 iterations.

Dipole moment: (0.000000, 0.000055, 0.238009) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.483273)
   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:        +20.409867
Potential:      -20.900748
External:        +0.000000
XC:             -13.221092
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    -15.56622    1.00000
    3     -9.21209    0.00000    -12.78012    1.00000
    4     -1.48224    0.00000     -2.61424    1.00000
    5      0.10457    0.00000     -1.02087    0.00000
    6      0.10515    0.00000     -1.02072    0.00000
    7      0.33034    0.00000     -0.62082    0.00000
    8      0.46114    0.00000     -0.09471    0.00000
    9      0.63778    0.00000     -0.01740    0.00000
   10      0.66415    0.00000     -0.00993    0.00000
   11      0.72371    0.00000      0.22038    0.00000
   12      0.75926    0.00000      0.22721    0.00000
   13      0.76623    0.00000      0.28113    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.168     0.168   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.726     0.004   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:                                0.066     0.066   0.0% |
 Hartree integrate/restrict:                 0.083     0.083   0.0% |
 Poisson:                                    0.310     0.026   0.0% |
  Communicate from 1D:                       0.043     0.043   0.0% |
  Communicate from 2D:                       0.043     0.043   0.0% |
  Communicate to 1D:                         0.048     0.048   0.0% |
  Communicate to 2D:                         0.046     0.046   0.0% |
  FFT 1D:                                    0.032     0.032   0.0% |
  FFT 2D:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 1.246     1.246   0.0% |
 vbar:                                       0.017     0.017   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5687.072     5.868   0.1% |
 Apply hamiltonian:                          1.232     1.232   0.0% |
 Direct Minimisation step:                5672.208   299.064   5.2% |-|
  Get Search Direction:                   3192.266  3192.266  56.0% |---------------------|
  Gradient unoccupied orbitals:            406.235   106.700   1.9% ||
   Apply hamiltonian:                      242.744   242.744   4.3% |-|
   Orthonormalize:                          56.791     0.151   0.0% |
    calc_s_matrix:                          10.418    10.418   0.2% |
    inverse-cholesky:                       19.183    19.183   0.3% |
    projections:                             0.036     0.036   0.0% |
    rotate_psi_s:                           27.003    27.003   0.5% |
  Inner loop:                             1762.190    74.076   1.3% ||
   Energy and gradients:                   455.357     7.596   0.1% |
    Unitary gradients:                      45.507    45.507   0.8% |
    e/g grid calculations:                 402.254    10.904   0.2% |
     Apply hamiltonian:                    391.350   391.350   6.9% |--|
   Unitary matrix:                           0.155     0.155   0.0% |
   Update Kohn-Sham energy:               1232.602     0.028   0.0% |
    Density:                               109.425     0.009   0.0% |
     Atomic density matrices:               18.087    18.087   0.3% |
     Mix:                                   76.088    76.088   1.3% ||
     Multipole moments:                      4.339     4.339   0.1% |
     Pseudo density:                        10.902    10.895   0.2% |
      Symmetrize density:                    0.007     0.007   0.0% |
    Hamiltonian:                          1123.149     0.921   0.0% |
     Atomic:                                 0.249     0.248   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.196     0.196   0.0% |
     Communicate:                           38.167    38.167   0.7% |
     Hartree integrate/restrict:            39.044    39.044   0.7% |
     New Kinetic Energy:                   117.023   117.023   2.1% ||
     Poisson:                              160.848    11.317   0.2% |
      Communicate from 1D:                  25.019    25.019   0.4% |
      Communicate from 2D:                  25.840    25.840   0.5% |
      Communicate to 1D:                    24.673    24.673   0.4% |
      Communicate to 2D:                    26.350    26.350   0.5% |
      FFT 1D:                               15.210    15.210   0.3% |
      FFT 2D:                               32.438    32.438   0.6% |
     XC 3D grid:                           764.090   764.090  13.4% |----|
     vbar:                                   2.611     2.611   0.0% |
  Orthonormalize:                           12.452     0.019   0.0% |
   calc_s_matrix:                            2.184     2.184   0.0% |
   inverse-cholesky:                         4.698     4.698   0.1% |
   projections:                              0.009     0.009   0.0% |
   rotate_psi_s:                             5.543     5.543   0.1% |
 Inner loop:                                 5.635     0.473   0.0% |
  Energy and gradients:                      1.358     0.016   0.0% |
   Unitary gradients:                        0.161     0.161   0.0% |
   e/g grid calculations:                    1.181     0.033   0.0% |
    Apply hamiltonian:                       1.149     1.149   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   3.803     0.000   0.0% |
   Density:                                  0.319     0.000   0.0% |
    Atomic density matrices:                 0.063     0.063   0.0% |
    Mix:                                     0.216     0.216   0.0% |
    Multipole moments:                       0.022     0.022   0.0% |
    Pseudo density:                          0.018     0.018   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.484     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:                             0.074     0.074   0.0% |
    Hartree integrate/restrict:              0.124     0.124   0.0% |
    New Kinetic Energy:                      0.386     0.386   0.0% |
    Poisson:                                 0.530     0.032   0.0% |
     Communicate from 1D:                    0.085     0.085   0.0% |
     Communicate from 2D:                    0.149     0.149   0.0% |
     Communicate to 1D:                      0.065     0.065   0.0% |
     Communicate to 2D:                      0.095     0.095   0.0% |
     FFT 1D:                                 0.023     0.023   0.0% |
     FFT 2D:                                 0.081     0.081   0.0% |
    XC 3D grid:                              2.361     2.361   0.0% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.135     0.000   0.0% |
  Orthonormalize:                            0.135     0.000   0.0% |
   calc_s_matrix:                            0.024     0.024   0.0% |
   inverse-cholesky:                         0.012     0.012   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.099     0.099   0.0% |
 Subspace diag:                              1.994     0.000   0.0% |
  calc_h_matrix:                             1.812     0.096   0.0% |
   Apply hamiltonian:                        1.716     1.716   0.0% |
  diagonalize:                               0.048     0.048   0.0% |
  rotate_psi:                                0.134     0.134   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.376     9.376   0.2% |
-------------------------------------------------------------------
Total:                                              5698.344 100.0%

Memory usage: 1.92 GiB
Date: Sun Aug 20 15:37:56 2023
