
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-85
Date:   Mon Oct  2 15:13:53 2023
Arch:   x86_64
Pid:    2157148
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/Real/secondext/triplet.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: 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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  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}
  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 

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

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: 179.04 MiB
  Calculator: 29.81 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.35 MiB
      Arrays: 8.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

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: 1e-06 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.)

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

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 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 241.23 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   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         iter
                         energy  eigst   dens             inner loop
iter:   1 15:14:17   -14.186777  -0.50  -3.56    -2.0000           3
iter:   2 15:14:26   -14.196835  -1.26  -4.97c   -2.0000           6
iter:   3 15:14:30   -14.196723  -0.62  -4.29c   -2.0000           3
iter:   4 15:14:38   -14.197561c -1.13  -4.11c   -2.0000           4
iter:   5 15:14:42   -14.197790c -1.40  -4.23c   -2.0000           3
iter:   6 15:14:46   -14.197943c -1.58  -4.17c   -2.0000           3
iter:   7 15:14:51   -14.198002c -1.40  -4.01c   -2.0000           3
iter:   8 15:14:55   -14.197934c -1.15  -4.26c   -2.0000           3
iter:   9 15:14:57   -14.198138c -2.17  -3.94    -2.0000           1
iter:  10 15:15:00   -14.198140c -2.29  -4.41c   -2.0000           2
iter:  11 15:15:05   -14.198126c -2.12  -4.72c   -2.0000           2
iter:  12 15:15:08   -14.197973c -1.24  -4.48c   -2.0000           2
iter:  13 15:15:09   -14.198149c -3.01  -4.11c   -2.0000           1
iter:  14 15:15:12   -14.198156c -3.48  -4.51c   -2.0000           2
iter:  15 15:15:16   -14.198152c -2.92  -4.70c   -2.0000           2
iter:  16 15:15:18   -14.198134c -2.32  -4.20c   -2.0000           1
iter:  17 15:15:20   -14.198148c -3.58  -4.75c   -2.0000           1
iter:  18 15:15:22   -14.198149c -3.82  -4.88c   -2.0000           1
iter:  19 15:15:23   -14.198148c -3.53  -4.63c   -2.0000           1
iter:  20 15:15:25   -14.198147c -3.44  -4.64c   -2.0000           1
iter:  21 15:15:27   -14.198147c -4.07  -4.99c   -2.0000           1
iter:  22 15:15:29   -14.198148c -4.32  -5.10c   -2.0000           1
iter:  23 15:15:30   -14.198147c -4.36  -5.02c   -2.0000           1
iter:  24 15:15:32   -14.198147c -4.53  -5.24c   -2.0000           1
iter:  25 15:15:34   -14.198147c -4.85  -5.42c   -2.0000           1
iter:  26 15:15:35   -14.198147c -5.13  -5.44c   -2.0000           1
iter:  27 15:15:37   -14.198147c -5.17  -5.45c   -2.0000           1
iter:  28 15:15:40   -14.198147c -5.25  -5.58c   -2.0000           1
iter:  29 15:15:42   -14.198147c -5.22  -5.60c   -2.0000           1
iter:  30 15:15:43   -14.198147c -5.31  -5.59c   -2.0000           1
iter:  31 15:15:45   -14.198147c -5.47  -5.68c   -2.0000           1
iter:  32 15:15:48   -14.198147c -5.54  -5.83c   -2.0000           1
iter:  33 15:15:50   -14.198147c -5.52  -5.82c   -2.0000           1
iter:  34 15:15:51   -14.198147c -5.66  -5.81c   -2.0000           1
iter:  35 15:15:53   -14.198147c -5.65  -5.65c   -2.0000           1
iter:  36 15:15:55   -14.198147c -5.45  -5.50c   -2.0000           1
iter:  37 15:15:56   -14.198147c -5.36  -5.39c   -2.0000           1
iter:  38 15:15:58   -14.198147c -5.28  -5.21c   -2.0000           1
iter:  39 15:16:00   -14.198147c -5.18  -5.13c   -2.0000           1
iter:  40 15:16:02   -14.198147c -5.27  -5.15c   -2.0000           1
iter:  41 15:16:03   -14.198147c -5.36  -5.21c   -2.0000           1
iter:  42 15:16:05   -14.198147c -5.33  -5.18c   -2.0000           1
iter:  43 15:16:07   -14.198147c -5.12  -5.03c   -2.0000           1
iter:  44 15:16:11   -14.198147c -4.70  -4.15c   -2.0000           3
iter:  45 15:16:13   -14.198147c -5.23  -4.86c   -2.0000           1
iter:  46 15:16:20   -14.198145c -3.59  -4.02c   -2.0000           5
iter:  47 15:16:21   -14.198146c -3.51  -4.37c   -2.0000           1
iter:  48 15:16:28   -14.198147c -4.11  -4.12c   -2.0000           5
iter:  49 15:16:30   -14.198147c -4.87  -4.62c   -2.0000           1
iter:  50 15:16:34   -14.198147c -4.30  -4.14c   -2.0000           3
iter:  51 15:16:36   -14.198147c -5.44  -4.51c   -2.0000           1
iter:  52 15:16:43   -14.198144c -3.29  -3.89    -2.0000           5
iter:  53 15:16:48   -14.198146c -3.58  -4.11c   -2.0000           3
iter:  54 15:16:49   -14.198147c -4.12  -5.08c   -2.0000           1
iter:  55 15:16:51   -14.198147c -4.85  -5.36c   -2.0000           1
iter:  56 15:16:53   -14.198147c -4.37  -4.74c   -2.0000           1
iter:  57 15:16:56   -14.198147c -4.24  -4.92c   -2.0000           1
iter:  58 15:16:58   -14.198147c -4.06  -4.58c   -2.0000           1
iter:  59 15:17:00   -14.198147c -4.82  -5.01c   -2.0000           1
iter:  60 15:17:04   -14.198147c -4.64  -4.13c   -2.0000           3
iter:  61 15:17:06   -14.198147c -4.02  -4.80c   -2.0000           1
iter:  62 15:17:08   -14.198147c -4.06  -4.83c   -2.0000           1
iter:  63 15:17:09   -14.198147c -4.55  -4.96c   -2.0000           1
iter:  64 15:17:14   -14.198147c -4.18  -4.15c   -2.0000           3
iter:  65 15:17:15   -14.198147c -5.00  -4.69c   -2.0000           1
iter:  66 15:17:20   -14.198146c -3.74  -4.06c   -2.0000           3
iter:  67 15:17:22   -14.198147c -4.16  -4.50c   -2.0000           1
iter:  68 15:17:27   -14.198146c -4.06  -5.20c   -2.0000           4
iter:  69 15:17:29   -14.198147c -4.59  -4.40c   -2.0000           1
iter:  70 15:17:36   -14.198144c -3.05  -3.97    -2.0000           5
iter:  71 15:17:38   -14.198147c -3.80  -4.53c   -2.0000           1
iter:  72 15:17:42   -14.198147c -4.68  -4.32c   -2.0000           3
iter:  73 15:17:44   -14.198147c -5.41  -4.71c   -2.0000           1
iter:  74 15:17:45   -14.198147c -4.34  -4.51c   -2.0000           1
iter:  75 15:17:50   -14.198147c -3.87  -4.08c   -2.0000           3
iter:  76 15:17:51   -14.198147c -4.41  -4.60c   -2.0000           1
iter:  77 15:17:58   -14.198146c -3.32  -4.07c   -2.0000           5
iter:  78 15:18:00   -14.198146c -3.62  -4.88c   -2.0000           1
iter:  79 15:18:02   -14.198147c -4.99  -4.65c   -2.0000           1
iter:  80 15:18:04   -14.198147c -5.88  -5.18c   -2.0000           1
iter:  81 15:18:07   -14.198147c -4.77  -4.30c   -2.0000           2
iter:  82 15:18:08   -14.198147c -5.08  -5.57c   -2.0000           1
iter:  83 15:18:10   -14.198147c -4.83  -4.94c   -2.0000           1
iter:  84 15:18:12   -14.198147c -4.47  -5.26c   -2.0000           1
iter:  85 15:18:13   -14.198147c -4.79  -5.57c   -2.0000           1
iter:  86 15:18:15   -14.198147c -4.52  -4.83c   -2.0000           1
iter:  87 15:18:17   -14.198147c -4.44  -4.95c   -2.0000           1
iter:  88 15:18:21   -14.198147c -4.35  -4.13c   -2.0000           3
iter:  89 15:18:23   -14.198147c -4.67  -4.92c   -2.0000           1
iter:  90 15:18:25   -14.198147c -4.41  -4.43c   -2.0000           1
iter:  91 15:18:32   -14.198147c -3.79  -3.79    -2.0000           5
iter:  92 15:18:33   -14.198147c -4.62  -4.68c   -2.0000           1
iter:  93 15:18:38   -14.198147c -4.18  -4.00c   -2.0000           3
iter:  94 15:18:40   -14.198147c -4.89  -4.66c   -2.0000           1
iter:  95 15:18:42   -14.198147c -4.66  -4.54c   -2.0000           1
iter:  96 15:18:44   -14.198147c -4.50  -5.05c   -2.0000           1
iter:  97 15:18:45   -14.198147c -4.34  -5.17c   -2.0000           1
iter:  98 15:18:52   -14.198146c -3.75  -3.95    -2.0000           5
iter:  99 15:18:55   -14.198147c -4.02  -4.48c   -2.0000           1
iter: 100 15:19:02   -14.198146c -3.44  -3.91    -2.0000           5
iter: 101 15:19:07   -14.198146c -3.68  -4.08c   -2.0000           3
iter: 102 15:19:08   -14.198147c -3.88  -5.11c   -2.0000           1
iter: 103 15:19:10   -14.198147c -5.09  -5.35c   -2.0000           1
iter: 104 15:19:12   -14.198147c -5.16  -5.29c   -2.0000           1
iter: 105 15:19:14   -14.198147c -4.70  -5.23c   -2.0000           1
iter: 106 15:19:15   -14.198147c -4.50  -5.11c   -2.0000           1
iter: 107 15:19:17   -14.198147c -4.23  -4.94c   -2.0000           1
iter: 108 15:19:19   -14.198147c -5.29  -5.60c   -2.0000           1
iter: 109 15:19:20   -14.198147c -4.93  -5.22c   -2.0000           1
iter: 110 15:19:22   -14.198147c -4.52  -4.99c   -2.0000           1
iter: 111 15:19:24   -14.198147c -4.23  -4.69c   -2.0000           1
iter: 112 15:19:30   -14.198147c -4.10  -4.01c   -2.0000           3
iter: 113 15:19:31   -14.198147c -4.13  -4.67c   -2.0000           1
iter: 114 15:19:38   -14.198146c -3.84  -4.00    -2.0000           5
iter: 115 15:19:40   -14.198146c -3.56  -4.58c   -2.0000           1
iter: 116 15:19:44   -14.198147c -4.47  -4.29c   -2.0000           3
iter: 117 15:19:46   -14.198147c -4.86  -4.73c   -2.0000           1
iter: 118 15:19:50   -14.198146c -3.92  -4.03c   -2.0000           3
iter: 119 15:19:52   -14.198147c -3.96  -4.41c   -2.0000           1
iter: 120 15:19:59   -14.198146c -3.54  -3.95    -2.0000           5
iter: 121 15:20:01   -14.198147c -3.84  -4.49c   -2.0000           1
iter: 122 15:20:05   -14.198147c -4.58  -4.18c   -2.0000           3
iter: 123 15:20:07   -14.198147c -5.22  -4.56c   -2.0000           1
iter: 124 15:20:13   -14.198144c -3.07  -4.91c   -2.0000           4
iter: 125 15:20:14   -14.198147c -3.88  -4.30c   -2.0000           1
iter: 126 15:20:21   -14.198147c -4.09  -3.94    -2.0000           5
iter: 127 15:20:23   -14.198147c -3.88  -4.68c   -2.0000           1
iter: 128 15:20:27   -14.198147c -4.18  -4.30c   -2.0000           3
iter: 129 15:20:29   -14.198147c -5.31  -4.68c   -2.0000           1
iter: 130 15:20:35   -14.198147c -4.16  -4.08c   -2.0000           3
iter: 131 15:20:36   -14.198147c -4.45  -4.54c   -2.0000           1
iter: 132 15:20:42   -14.198146c -3.67  -5.30c   -2.0000           4
iter: 133 15:20:44   -14.198147c -4.32  -4.35c   -2.0000           1
iter: 134 15:20:51   -14.198146c -3.37  -4.00c   -2.0000           5
iter: 135 15:20:53   -14.198147c -3.99  -4.53c   -2.0000           1
iter: 136 15:20:58   -14.198147c -4.69  -4.32c   -2.0000           3
iter: 137 15:20:59   -14.198147c -5.42  -4.81c   -2.0000           1
iter: 138 15:21:01   -14.198147c -3.81  -4.54c   -2.0000           1
iter: 139 15:21:03   -14.198147c -5.11  -5.28c   -2.0000           1
iter: 140 15:21:04   -14.198147c -5.38  -5.48c   -2.0000           1
iter: 141 15:21:06   -14.198147c -5.12  -5.26c   -2.0000           1
iter: 142 15:21:08   -14.198147c -4.08  -4.94c   -2.0000           1
iter: 143 15:21:10   -14.198147c -5.07  -5.28c   -2.0000           1
iter: 144 15:21:14   -14.198147c -4.67  -4.14c   -2.0000           3
iter: 145 15:21:16   -14.198147c -5.39  -5.05c   -2.0000           1
iter: 146 15:21:20   -14.198147c -3.77  -4.09c   -2.0000           3
iter: 147 15:21:22   -14.198147c -3.87  -4.58c   -2.0000           1
iter: 148 15:21:29   -14.198147c -4.14  -4.09c   -2.0000           5
iter: 149 15:21:31   -14.198147c -3.93  -4.69c   -2.0000           1
iter: 150 15:21:35   -14.198147c -4.27  -4.34c   -2.0000           3
iter: 151 15:21:37   -14.198147c -5.56  -4.82c   -2.0000           1
iter: 152 15:21:38   -14.198147c -4.34  -4.62c   -2.0000           1
iter: 153 15:21:40   -14.198147c -4.40  -5.24c   -2.0000           1
iter: 154 15:21:42   -14.198147c -4.90  -5.77c   -2.0000           1
iter: 155 15:21:43   -14.198147c -4.82  -5.02c   -2.0000           1
iter: 156 15:21:48   -14.198147c -4.00  -4.09c   -2.0000           3
iter: 157 15:21:49   -14.198147c -4.71  -4.80c   -2.0000           1
iter: 158 15:21:51   -14.198147c -4.42  -4.59c   -2.0000           1
iter: 159 15:21:58   -14.198145c -3.36  -4.13c   -2.0000           5
iter: 160 15:22:00   -14.198147c -3.79  -4.52c   -2.0000           1
iter: 161 15:22:04   -14.198147c -4.85  -4.29c   -2.0000           3
iter: 162 15:22:06   -14.198147c -5.46  -4.70c   -2.0000           1
iter: 163 15:22:10   -14.198145c -3.34  -4.12c   -2.0000           3
iter: 164 15:22:12   -14.198147c -4.15  -4.47c   -2.0000           1
iter: 165 15:22:16   -14.198147c -4.45  -4.06c   -2.0000           3
iter: 166 15:22:18   -14.198147c -4.32  -4.43c   -2.0000           1
iter: 167 15:22:24   -14.198143c -2.88  -5.11c   -2.0000           4
iter: 168 15:22:31   -14.198147c -3.91  -4.04c   -2.0000           5
iter: 169 15:22:32   -14.198147c -4.45  -4.96c   -2.0000           1
iter: 170 15:22:34   -14.198147c -6.14c -5.84c   -2.0000           1

Occupied states converged after 324 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:22:35  -12.378136     7.6e-01
iter:   2  15:22:35  -12.384293     1.6e+00
iter:   3  15:22:35  -12.361880     3.1e+01
iter:   4  15:22:36  -12.384450     3.2e+00
iter:   5  15:22:36  -12.387199     1.5e+00
iter:   6  15:22:37  -12.385718     5.3e+00
iter:   7  15:22:37  -12.386374     2.6e+00
iter:   8  15:22:37  -12.377863     2.5e+01
iter:   9  15:22:38  -12.384224     8.5e+00
iter:  10  15:22:38  -12.387070     1.2e+00
iter:  11  15:22:39  -12.385889     4.3e+00
iter:  12  15:22:39  -12.386310     3.1e+00
iter:  13  15:22:39  -12.387130     1.1e+00
iter:  14  15:22:40  -12.387346     6.6e-01
iter:  15  15:22:40  -12.386719     2.4e+00
iter:  16  15:22:41  -12.387191     7.8e-01
iter:  17  15:22:41  -12.385860     5.2e+00
iter:  18  15:22:41  -12.385156     7.3e+00
iter:  19  15:22:42  -12.387719     1.8e-01
iter:  20  15:22:42  -12.387679     3.4e-01
iter:  21  15:22:43  -12.387441     1.1e+00
iter:  22  15:22:43  -12.384594     1.0e+01
iter:  23  15:22:43  -12.387856     6.2e-01
iter:  24  15:22:44  -12.388118     1.2e-02
iter:  25  15:22:44  -12.388032     4.5e-01
iter:  26  15:22:45  -12.387944     8.9e-01
iter:  27  15:22:45  -12.384436     1.0e+01
iter:  28  15:22:45  -12.388235     1.0e+00
iter:  29  15:22:46  -12.388618     2.6e-01
iter:  30  15:22:46  -12.388191     1.6e+00
iter:  31  15:22:47  -12.387131     5.0e+00
iter:  32  15:22:47  -12.388373     1.6e+00
iter:  33  15:22:48  -12.389039     3.8e-01
iter:  34  15:22:49  -12.389027     8.3e-01
iter:  35  15:22:49  -12.389443     2.1e-01
iter:  36  15:22:49  -12.389505     6.2e-01
iter:  37  15:22:50  -12.389328     1.5e+00
iter:  38  15:22:50  -12.389916     1.6e-01
iter:  39  15:22:51  -12.390024     6.8e-02
iter:  40  15:22:51  -12.389545     1.5e+00
iter:  41  15:22:51  -12.390007     1.8e-01
iter:  42  15:22:52  -12.389996     1.5e-01
iter:  43  15:22:52  -12.389990     1.1e-01
iter:  44  15:22:53  -12.389771     7.0e-01
iter:  45  15:22:53  -12.389956     1.1e-01
iter:  46  15:22:53  -12.389978     5.0e-02
iter:  47  15:22:54  -12.389962     7.7e-02
iter:  48  15:22:54  -12.389434     1.6e+00
iter:  49  15:22:55  -12.389945     1.7e-01
iter:  50  15:22:55  -12.390005     3.2e-02
iter:  51  15:22:55  -12.389980     1.4e-01
iter:  52  15:22:56  -12.389833     6.6e-01
iter:  53  15:22:56  -12.389954     3.3e-01
iter:  54  15:22:57  -12.390081     1.1e-02
iter:  55  15:22:57  -12.390068     8.0e-02
iter:  56  15:22:57  -12.390073     8.1e-02
iter:  57  15:22:58  -12.389919     4.8e-01
iter:  58  15:22:58  -12.390088     4.8e-03
iter:  59  15:22:59  -12.390090     1.3e-03
iter:  60  15:22:59  -12.390082     1.6e-02
iter:  61  15:23:00  -12.390066     5.6e-02
iter:  62  15:23:00  -12.390044     1.2e-01
iter:  63  15:23:00  -12.390089     5.6e-03
iter:  64  15:23:01  -12.390087     5.0e-02
iter:  65  15:23:01  -12.390101     6.1e-02
iter:  66  15:23:02  -12.389813     9.4e-01
iter:  67  15:23:02  -12.390143     7.3e-03
iter:  68  15:23:02  -12.390146     1.4e-03
iter:  69  15:23:03  -12.390142     3.2e-02
iter:  70  15:23:03  -12.390067     2.9e-01
iter:  71  15:23:04  -12.390156     3.9e-02
iter:  72  15:23:04  -12.390179     2.0e-02
iter:  73  15:23:04  -12.390184     4.9e-02
iter:  74  15:23:05  -12.390058     4.6e-01
iter:  75  15:23:05  -12.390221     1.9e-02
iter:  76  15:23:06  -12.390225     1.3e-03
iter:  77  15:23:06  -12.390219     1.2e-02
iter:  78  15:23:06  -12.390184     1.1e-01
iter:  79  15:23:07  -12.390209     2.1e-02
iter:  80  15:23:07  -12.390216     2.5e-03
iter:  81  15:23:08  -12.390213     1.5e-02
iter:  82  15:23:08  -12.390203     6.5e-02
iter:  83  15:23:08  -12.390215     5.5e-02
iter:  84  15:23:09  -12.390236     3.1e-03
iter:  85  15:23:09  -12.390238     6.1e-03
iter:  86  15:23:10  -12.390244     1.4e-02
iter:  87  15:23:10  -12.390176     2.1e-01
iter:  88  15:23:10  -12.390255     2.7e-03
iter:  89  15:23:11  -12.390256     6.7e-05

Unoccupied orbitals converged after 89 iterations

Converged after 170 iterations.

Dipole moment: (-0.000059, 0.451082, 0.333781) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.493907)
   1 H  ( 0.000000,  0.000000, -0.000094)
   2 H  ( 0.000000,  0.000000, -0.006475)
   3 H  ( 0.000000,  0.000000, -0.006476)

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

Kinetic:        +18.314540
Potential:      -17.618255
External:        +0.000000
XC:             -15.144428
Entropy (-ST):   +0.000000
Local:           +0.249997
SIC:             +0.000000
--------------------------
Free energy:    -14.198147
Extrapolated:   -14.198147

Spin contamination: 0.020944 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.45385    1.00000    -27.75333    1.00000
    1    -16.39529    1.00000    -16.86211    1.00000
    2    -16.05433    1.00000    -16.73852    1.00000
    3     -9.76196    0.00000    -13.99708    1.00000
    4     -2.08143    0.00000     -2.84566    0.00000
    5     -0.40296    0.00000     -1.55631    1.00000
    6     -0.27082    0.00000     -1.10033    0.00000
    7      0.16006    0.00000     -0.69311    0.00000
    8      0.37898    0.00000     -0.32216    0.00000
    9      0.48391    0.00000     -0.31950    0.00000
   10      0.49552    0.00000     -0.12871    0.00000
   11      0.69339    0.00000     -0.04304    0.00000
   12      0.69642    0.00000      0.14474    0.00000
   13      0.75131    0.00000      0.15174    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.024     0.024   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.390     0.001   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:                                0.191     0.191   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.101     0.005   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.016     0.016   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.019     0.019   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 1.076     1.076   0.2% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 549.655     0.962   0.2% |
 Apply hamiltonian:                          0.159     0.159   0.0% |
 Density:                                    0.025     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.021     0.021   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 547.368    11.774   2.1% ||
  Get Search Direction:                     62.897    62.897  11.2% |---|
  Gradient unoccupied orbitals:             18.667     3.206   0.6% |
   Apply hamiltonian:                       13.931    13.931   2.5% ||
   Orthonormalize:                           1.530     0.027   0.0% |
    calc_s_matrix:                           0.259     0.259   0.0% |
    inverse-cholesky:                        0.146     0.146   0.0% |
    projections:                             0.018     0.018   0.0% |
    rotate_psi_s:                            1.079     1.079   0.2% |
  Inner loop:                              451.045    11.006   2.0% ||
   Energy and gradients:                    52.741     1.211   0.2% |
    Unitary gradients:                       2.377     2.377   0.4% |
    e/g grid calculations:                  49.153     1.014   0.2% |
     Apply hamiltonian:                     48.139    48.139   8.6% |--|
   Unitary matrix:                           0.182     0.182   0.0% |
   Update Kohn-Sham energy:                387.117     0.015   0.0% |
    Density:                                 8.129     0.008   0.0% |
     Atomic density matrices:                0.781     0.781   0.1% |
     Mix:                                    6.249     6.249   1.1% |
     Multipole moments:                      0.074     0.074   0.0% |
     Pseudo density:                         1.016     1.009   0.2% |
      Symmetrize density:                    0.007     0.007   0.0% |
    Hamiltonian:                           378.973     0.385   0.1% |
     Atomic:                                 0.068     0.067   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.112     0.112   0.0% |
     Communicate:                           29.469    29.469   5.3% |-|
     Hartree integrate/restrict:             5.480     5.480   1.0% |
     New Kinetic Energy:                     2.840     2.840   0.5% |
     Poisson:                               30.181     1.383   0.2% |
      Communicate from 1D:                   6.606     6.606   1.2% |
      Communicate from 2D:                   5.467     5.467   1.0% |
      Communicate to 1D:                     5.067     5.067   0.9% |
      Communicate to 2D:                     6.189     6.189   1.1% |
      FFT 1D:                                1.930     1.930   0.3% |
      FFT 2D:                                3.539     3.539   0.6% |
     XC 3D grid:                           309.832   309.832  55.3% |---------------------|
     vbar:                                   0.606     0.606   0.1% |
  Orthonormalize:                            2.985     0.058   0.0% |
   calc_s_matrix:                            0.499     0.499   0.1% |
   inverse-cholesky:                         0.345     0.345   0.1% |
   projections:                              0.039     0.039   0.0% |
   rotate_psi_s:                             2.044     2.044   0.4% |
 Hamiltonian:                                1.122     0.001   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:                               0.090     0.090   0.0% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.008     0.008   0.0% |
  Poisson:                                   0.089     0.004   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.018     0.018   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.914     0.914   0.2% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.019     0.000   0.0% |
  Orthonormalize:                            0.019     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.678     9.678   1.7% ||
-------------------------------------------------------------------
Total:                                               560.747 100.0%

Memory usage: 520.92 MiB
Date: Mon Oct  2 15:23:14 2023
