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

User:   aes38@compute-42
Date:   Thu Aug 24 13:11:52 2023
Arch:   x86_64
Pid:    478629
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/fd/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 144*144*136 grid
  Fine grid: 288*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 288*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 333.92 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 921.34 MiB
  Calculator: 163.61 MiB
    Density: 45.83 MiB
      Arrays: 45.64 MiB
      Localized functions: 0.19 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.93 MiB
      Arrays: 33.91 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 83.85 MiB
      Arrays psit_nG: 71.13 MiB
      Eigensolver: 12.70 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
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          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
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    /         |                                                    |  
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  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
 |          /                                                    /    
 |         /                                                    /     
 |        /                                                    /      
 |       /                                                    /       
 |      /                                                    /        
 |     /                                                    /         
 |    /                                                    /          
 |   /                                                    /           
 |  /                                                    /            
 | /                                                    /             
 |/                                                    /              
 *----------------------------------------------------*               

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:12:25   -10.921827  +0.55  -2.36    -2.0000
iter:   2 13:12:40   -11.213233  +0.58  -3.44    -2.0000
iter:   3 13:13:00   -11.272877  +1.27  -4.59c   -2.0000
iter:   4 13:13:19   -10.901736  +2.23  -4.22c   -2.0000
iter:   5 13:13:36   -11.327335  +1.87  -4.53c   -2.0000
iter:   6 13:13:51   -11.537641  +0.78  -5.79c   -2.0000
iter:   7 13:14:07   -11.559972  +0.59  -4.53c   -2.0000
iter:   8 13:14:26   -11.526663  +1.34  -3.91    -2.0000
iter:   9 13:14:45   -11.342105  +1.94  -4.92c   -2.0000
iter:  10 13:14:57   -11.590165  +0.33  -4.32c   -2.0000
iter:  11 13:15:11   -11.598248  -0.32  -4.12c   -2.0000
iter:  12 13:15:23   -11.593899  +0.49  -3.75    -2.0000
iter:  13 13:15:41   -11.582594  +0.87  -4.84c   -2.0000
iter:  14 13:15:56   -11.603078  -0.18  -4.86c   -2.0000
iter:  15 13:16:12   -11.605095  -1.14  -4.23c   -2.0000
iter:  16 13:16:24   -11.605257c -0.90  -4.81c   -2.0000
iter:  17 13:16:37   -11.603188c -0.01  -4.55c   -2.0000
iter:  18 13:16:49   -11.605754c -1.26  -4.78c   -2.0000
iter:  19 13:17:03   -11.605949c -1.82  -4.51c   -2.0000
iter:  20 13:17:21   -11.605979c -1.75  -4.92c   -2.0000
iter:  21 13:17:33   -11.604253c -0.19  -4.51c   -2.0000
iter:  22 13:17:44   -11.606041c -2.17  -4.49c   -2.0000
iter:  23 13:17:48   -11.606066c -3.46  -4.14c   -2.0000
iter:  24 13:18:05   -11.606057c -2.14  -4.37c   -2.0000
iter:  25 13:18:15   -11.605929c -1.23  -4.40c   -2.0000
iter:  26 13:18:19   -11.606072c -2.27  -4.17c   -2.0000
iter:  27 13:18:30   -11.606088c -3.07  -4.80c   -2.0000
iter:  28 13:18:39   -11.606085c -2.59  -4.20c   -2.0000
iter:  29 13:18:50   -11.606029c -1.62  -4.70c   -2.0000
iter:  30 13:18:54   -11.606094c -3.28  -4.30c   -2.0000
iter:  31 13:18:58   -11.606095c -4.66  -4.78c   -2.0000
iter:  32 13:19:03   -11.606096c -4.70  -4.83c   -2.0000
iter:  33 13:19:07   -11.606092c -2.80  -4.49c   -2.0000
iter:  34 13:19:11   -11.606095c -3.66  -4.83c   -2.0000
iter:  35 13:19:15   -11.606096c -4.92  -5.24c   -2.0000
iter:  36 13:19:20   -11.606096c -4.72  -5.21c   -2.0000
iter:  37 13:19:24   -11.606096c -4.72  -5.01c   -2.0000
iter:  38 13:19:28   -11.606095c -3.38  -4.77c   -2.0000
iter:  39 13:19:33   -11.606096c -4.99  -5.28c   -2.0000
iter:  40 13:19:37   -11.606096c -6.28  -5.57c   -2.0000
iter:  41 13:19:41   -11.606096c -5.14  -5.23c   -2.0000
iter:  42 13:19:45   -11.606096c -4.47  -5.12c   -2.0000
iter:  43 13:19:50   -11.606096c -5.19  -5.13c   -2.0000
iter:  44 13:19:54   -11.606096c -5.85  -5.48c   -2.0000
iter:  45 13:19:58   -11.606096c -5.86  -5.43c   -2.0000
iter:  46 13:20:02   -11.606096c -4.93  -5.40c   -2.0000
iter:  47 13:20:07   -11.606096c -5.11  -5.42c   -2.0000
iter:  48 13:20:11   -11.606096c -6.18  -5.90c   -2.0000
iter:  49 13:20:15   -11.606096c -6.02  -6.00c   -2.0000
iter:  50 13:20:20   -11.606096c -5.43  -5.48c   -2.0000
iter:  51 13:20:24   -11.606096c -4.85  -5.27c   -2.0000
iter:  52 13:20:28   -11.606096c -5.05  -5.04c   -2.0000
iter:  53 13:20:39   -11.606096c -4.91  -3.16    -2.0000
iter:  54 13:20:43   -11.606095c -3.37  -4.72c   -2.0000
iter:  55 13:20:54   -11.606096c -4.16  -4.30c   -2.0000
iter:  56 13:20:58   -11.606096c -4.70  -5.27c   -2.0000
iter:  57 13:21:03   -11.606096c -5.50  -5.69c   -2.0000
iter:  58 13:21:07   -11.606096c -5.24  -5.18c   -2.0000
iter:  59 13:21:11   -11.606096c -4.79  -5.18c   -2.0000
iter:  60 13:21:22   -11.606096c -4.33  -3.60    -2.0000
iter:  61 13:21:26   -11.606096c -4.57  -4.79c   -2.0000
iter:  62 13:21:39   -11.606095c -3.79  -3.73    -2.0000
iter:  63 13:21:48   -11.606096c -4.62  -4.71c   -2.0000
iter:  64 13:21:57   -11.606096c -3.89  -4.65c   -2.0000
iter:  65 13:22:01   -11.606096c -5.03  -5.12c   -2.0000
iter:  66 13:22:14   -11.606096c -4.22  -3.63    -2.0000
iter:  67 13:22:18   -11.606096c -4.55  -4.74c   -2.0000
iter:  68 13:22:27   -11.606096c -3.87  -5.15c   -2.0000
iter:  69 13:22:36   -11.606096c -5.38  -4.58c   -2.0000
iter:  70 13:22:41   -11.606096c -5.07  -5.53c   -2.0000
iter:  71 13:22:45   -11.606096c -4.21  -4.87c   -2.0000
iter:  72 13:22:56   -11.606096c -4.35  -3.83    -2.0000
iter:  73 13:23:00   -11.606096c -4.60  -5.15c   -2.0000
iter:  74 13:23:04   -11.606096c -3.93  -4.79c   -2.0000
iter:  75 13:23:14   -11.606096c -5.85  -4.69c   -2.0000
iter:  76 13:23:18   -11.606096c -3.72  -5.01c   -2.0000
iter:  77 13:23:22   -11.606096c -4.77  -5.83c   -2.0000
iter:  78 13:23:26   -11.606096c -4.99  -5.34c   -2.0000
iter:  79 13:23:36   -11.606096c -4.30  -4.48c   -2.0000
iter:  80 13:23:40   -11.606096c -5.23  -5.33c   -2.0000
iter:  81 13:23:52   -11.606096c -4.00  -4.13c   -2.0000
iter:  82 13:23:57   -11.606096c -5.47  -4.93c   -2.0000
iter:  83 13:24:06   -11.606096c -5.11  -4.58c   -2.0000
iter:  84 13:24:10   -11.606096c -5.29  -4.92c   -2.0000
iter:  85 13:24:23   -11.606096c -3.75  -4.62c   -2.0000
iter:  86 13:24:27   -11.606096c -4.28  -4.75c   -2.0000
iter:  87 13:24:39   -11.606096c -4.76  -4.36c   -2.0000
iter:  88 13:24:47   -11.606096c -4.27  -4.37c   -2.0000
iter:  89 13:24:51   -11.606096c -3.75  -5.29c   -2.0000
iter:  90 13:24:55   -11.606096c -5.18  -5.44c   -2.0000
iter:  91 13:25:00   -11.606096c -6.24  -5.58c   -2.0000
iter:  92 13:25:04   -11.606096c -4.50  -5.11c   -2.0000
iter:  93 13:25:16   -11.606096c -4.29  -4.25c   -2.0000
iter:  94 13:25:21   -11.606096c -4.70  -5.21c   -2.0000
iter:  95 13:25:25   -11.606096c -4.43  -4.95c   -2.0000
iter:  96 13:25:29   -11.606096c -5.31  -5.02c   -2.0000
iter:  97 13:25:38   -11.606096c -5.44  -4.87c   -2.0000
iter:  98 13:25:43   -11.606096c -4.42  -4.84c   -2.0000
iter:  99 13:25:47   -11.606096c -4.33  -5.18c   -2.0000
iter: 100 13:25:51   -11.606096c -5.88  -5.42c   -2.0000
iter: 101 13:25:56   -11.606096c -5.40  -5.67c   -2.0000
iter: 102 13:26:00   -11.606096c -4.55  -4.96c   -2.0000
iter: 103 13:26:11   -11.606096c -3.90  -3.31    -2.0000
iter: 104 13:26:15   -11.606096c -5.00  -5.07c   -2.0000
iter: 105 13:26:24   -11.606096c -5.58  -4.79c   -2.0000
iter: 106 13:26:28   -11.606096c -4.84  -4.92c   -2.0000
iter: 107 13:26:41   -11.606095c -3.31  -4.22c   -2.0000
iter: 108 13:26:50   -11.606096c -4.70  -4.91c   -2.0000
iter: 109 13:26:54   -11.606096c -5.40  -5.25c   -2.0000
iter: 110 13:26:59   -11.606096c -5.63  -5.28c   -2.0000
iter: 111 13:27:03   -11.606096c -3.91  -5.42c   -2.0000
iter: 112 13:27:07   -11.606096c -5.43  -5.67c   -2.0000
iter: 113 13:27:11   -11.606096c -6.66  -5.79c   -2.0000
iter: 114 13:27:16   -11.606096c -5.32  -5.51c   -2.0000
iter: 115 13:27:20   -11.606096c -5.18  -5.52c   -2.0000
iter: 116 13:27:24   -11.606096c -4.23  -5.09c   -2.0000
iter: 117 13:27:29   -11.606096c -6.30  -5.91c   -2.0000
iter: 118 13:27:33   -11.606096c -5.98  -6.12c   -2.0000
iter: 119 13:27:37   -11.606096c -4.79  -5.23c   -2.0000
iter: 120 13:27:41   -11.606096c -4.56  -4.99c   -2.0000
iter: 121 13:27:54   -11.606096c -3.86  -4.23c   -2.0000
iter: 122 13:27:59   -11.606095c -3.41  -4.71c   -2.0000
iter: 123 13:28:11   -11.606096c -3.60  -4.44c   -2.0000
iter: 124 13:28:16   -11.606096c -4.61  -5.00c   -2.0000
iter: 125 13:28:20   -11.606096c -5.60  -5.18c   -2.0000
iter: 126 13:28:24   -11.606096c -5.48  -4.91c   -2.0000
iter: 127 13:28:33   -11.606096c -4.71  -5.20c   -2.0000
iter: 128 13:28:43   -11.606096c -5.79  -4.54c   -2.0000
iter: 129 13:28:58   -11.606070c -2.07  -4.42c   -2.0000
iter: 130 13:29:19   -11.606096c -4.40  -4.51c   -2.0000
iter: 131 13:29:23   -11.606096c -3.72  -4.82c   -2.0000
iter: 132 13:29:28   -11.606096c -5.95  -5.36c   -2.0000
iter: 133 13:29:32   -11.606096c -8.08c -5.99c   -2.0000

Occupied states converged after 429 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  13:29:33  -14.269319     5.6e+00
iter:   2  13:29:35  -14.283281     8.2e+00
iter:   3  13:29:36  -14.297870     1.5e+01
iter:   4  13:29:38  -14.304890     2.8e+01
iter:   5  13:29:39  -14.177920     3.9e+02
iter:   6  13:29:41  -14.300223     5.2e+01
iter:   7  13:29:42  -14.266148     1.7e+02
iter:   8  13:29:44  -14.212783     2.8e+02
iter:   9  13:29:45  -14.315727     2.4e+01
iter:  10  13:29:47  -14.187094     3.7e+02
iter:  11  13:29:49  -14.277741     1.2e+02
iter:  12  13:29:50  -14.186283     3.9e+02
iter:  13  13:29:52  -14.253000     2.0e+02
iter:  14  13:29:53  -14.109866     6.0e+02
iter:  15  13:29:55  -14.167150     4.3e+02
iter:  16  13:29:56  -13.644681     1.9e+03
iter:  17  13:29:58  -13.414674     2.5e+03
iter:  18  13:30:00  -12.739503     4.4e+03
iter:  19  13:30:01  -12.236536     5.8e+03
iter:  20  13:30:03  -11.845833     6.8e+03
iter:  21  13:30:04  -11.242344     3.3e+03
iter:  22  13:30:06  -12.010041     6.4e+03
iter:  23  13:30:07  -12.742787     4.4e+03
iter:  24  13:30:09  -13.377089     2.5e+03
iter:  25  13:30:10  -13.770412     1.4e+03
iter:  26  13:30:12  -13.944581     8.9e+02
iter:  27  13:30:13  -14.061981     5.9e+02
iter:  28  13:30:15  -14.132430     2.9e+02
iter:  29  13:30:17  -14.053676     3.4e+02
iter:  30  13:30:18  -14.022232     2.1e+02
iter:  31  13:30:20  -13.668230     9.4e+02
iter:  32  13:30:21  -13.744204     3.8e+02
iter:  33  13:30:23  -13.834911     8.0e+01
iter:  34  13:30:24  -13.868705     1.8e+01
iter:  35  13:30:26  -13.868060     2.2e+01
iter:  36  13:30:27  -13.833414     7.2e+01
iter:  37  13:30:29  -13.790832     5.7e+01
iter:  38  13:30:31  -11.880455     5.3e+03
iter:  39  13:30:32  -13.532806     7.6e+02
iter:  40  13:30:34  -13.809587     1.2e+01
iter:  41  13:30:35  -13.792879     6.0e+01
iter:  42  13:30:37  -13.766206     1.5e+02
iter:  43  13:30:38  -13.814480     5.5e+01
iter:  44  13:30:40  -13.810932     8.1e+01
iter:  45  13:30:41  -13.832124     1.8e+01
iter:  46  13:30:43  -13.834202     1.5e+01
iter:  47  13:30:44  -13.706588     4.1e+02
iter:  48  13:30:46  -13.764905     2.3e+02
iter:  49  13:30:48  -13.838433     9.4e+00
iter:  50  13:30:49  -13.835442     4.2e+01
iter:  51  13:30:51  -13.762977     2.5e+02
iter:  52  13:30:52  -13.832722     4.5e+01
iter:  53  13:30:54  -13.831667     3.8e+01
iter:  54  13:30:55  -13.826127     4.5e+01
iter:  55  13:30:57  -13.802546     8.8e+01
iter:  56  13:30:58  -13.706974     3.0e+02
iter:  57  13:31:00  -13.793805     5.3e+01
iter:  58  13:31:02  -13.799983     4.4e+01
iter:  59  13:31:03  -13.777893     9.6e+01
iter:  60  13:31:05  -13.262586     1.5e+03
iter:  61  13:31:06  -13.774727     1.1e+02
iter:  62  13:31:08  -13.813620     8.9e+00
iter:  63  13:31:09  -13.815875     1.8e+00
iter:  64  13:31:11  -13.805165     2.7e+01
iter:  65  13:31:12  -13.464692     9.7e+02
iter:  66  13:31:14  -13.799609     4.1e+01
iter:  67  13:31:15  -13.814919     4.9e-01
iter:  68  13:31:17  -13.815153     2.5e-01
iter:  69  13:31:19  -13.807991     9.5e+00
iter:  70  13:31:20  -13.801862     3.3e+01
iter:  71  13:31:22  -13.814749     2.9e-01
iter:  72  13:31:23  -13.814905     6.5e-02
iter:  73  13:31:25  -13.813558     2.1e+00
iter:  74  13:31:26  -13.812604     4.7e+00
iter:  75  13:31:28  -13.811447     9.3e+00
iter:  76  13:31:29  -13.815001     4.0e-01
iter:  77  13:31:31  -13.815047     9.2e-01
iter:  78  13:31:32  -13.815078     3.0e+00
iter:  79  13:31:34  -13.815400     5.4e+00
iter:  80  13:31:36  -13.816995     2.4e-01
iter:  81  13:31:37  -13.817171     3.8e-02
iter:  82  13:31:39  -13.817465     3.9e-01
iter:  83  13:31:40  -13.817887     4.7e-01
iter:  84  13:31:42  -13.813724     1.4e+01
iter:  85  13:31:43  -13.818866     2.8e-01
iter:  86  13:31:45  -13.818961     4.3e-02
iter:  87  13:31:46  -13.819205     1.5e-01
iter:  88  13:31:48  -13.816950     7.6e+00
iter:  89  13:31:50  -13.819474     8.1e-01
iter:  90  13:31:51  -13.819953     3.8e-02
iter:  91  13:31:53  -13.820120     8.4e-01
iter:  92  13:31:54  -13.820500     1.3e+00
iter:  93  13:31:56  -13.817347     1.4e+01
iter:  94  13:31:57  -13.821995     3.6e-01
iter:  95  13:31:59  -13.822119     6.1e-02
iter:  96  13:32:00  -13.822459     4.8e-01
iter:  97  13:32:02  -13.823021     6.4e-01
iter:  98  13:32:03  -13.822573     7.3e+00
iter:  99  13:32:05  -13.826031     2.0e-01
iter: 100  13:32:07  -13.826584     1.0e-01
iter: 101  13:32:08  -13.827713     6.0e-01
iter: 102  13:32:10  -13.827306     6.9e+00
iter: 103  13:32:11  -13.829991     7.1e-01
iter: 104  13:32:13  -13.830931     1.1e-01
iter: 105  13:32:14  -13.831909     6.2e-01
iter: 106  13:32:16  -13.833458     1.6e+00
iter: 107  13:32:17  -13.835801     2.7e-01
iter: 108  13:32:19  -13.835929     2.4e-02
iter: 109  13:32:20  -13.836231     1.7e-01
iter: 110  13:32:22  -13.836301     1.5e-01
iter: 111  13:32:24  -13.836410     6.6e-02
iter: 112  13:32:25  -13.836481     7.1e-01
iter: 113  13:32:27  -13.836808     8.3e-02
iter: 114  13:32:28  -13.836855     5.7e-02
iter: 115  13:32:30  -13.837135     1.0e-01
iter: 116  13:32:31  -13.837050     1.0e+00
iter: 117  13:32:33  -13.837373     6.2e-02
iter: 118  13:32:34  -13.837460     1.3e-03
iter: 119  13:32:36  -13.837646     9.9e-02
iter: 120  13:32:38  -13.837873     9.4e-02
iter: 121  13:32:39  -13.838148     3.5e-01
iter: 122  13:32:41  -13.838336     9.9e-03
iter: 123  13:32:42  -13.838321     5.4e-03
iter: 124  13:32:44  -13.838364     6.0e-03
iter: 125  13:32:45  -13.838368     1.1e-01
iter: 126  13:32:47  -13.838463     5.6e-02
iter: 127  13:32:48  -13.838484     5.2e-03
iter: 128  13:32:50  -13.838495     1.5e-02
iter: 129  13:32:52  -13.838509     4.8e-02
iter: 130  13:32:53  -13.838545     3.5e-03
iter: 131  13:32:55  -13.838567     2.4e-03
iter: 132  13:32:56  -13.838590     2.5e-02
iter: 133  13:32:58  -13.838610     1.2e-01
iter: 134  13:32:59  -13.838647     5.1e-03
iter: 135  13:33:01  -13.838647     3.0e-03
iter: 136  13:33:02  -13.838650     1.1e-02
iter: 137  13:33:04  -13.838578     2.7e-01
iter: 138  13:33:05  -13.838669     1.9e-02
iter: 139  13:33:07  -13.838682     6.8e-03
iter: 140  13:33:09  -13.838688     2.8e-02
iter: 141  13:33:10  -13.838717     3.1e-02
iter: 142  13:33:12  -13.838765     5.6e-02
iter: 143  13:33:13  -13.838793     4.0e-03
iter: 144  13:33:15  -13.838806     2.0e-02
iter: 145  13:33:16  -13.838850     1.6e-02
iter: 146  13:33:18  -13.838806     3.2e-01
iter: 147  13:33:19  -13.838922     1.1e-02
iter: 148  13:33:21  -13.838933     3.8e-04

Unoccupied orbitals converged after 148 iterations

Converged after 133 iterations.

Dipole moment: (0.000046, -0.000755, -0.309499) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.462633)
   1 H  ( 0.000000,  0.000000, -0.001390)
   2 H  ( 0.000000,  0.000000, -0.001400)
   3 H  ( 0.000000,  0.000000, -0.001401)

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

Kinetic:        +15.357334
Potential:      -15.505837
External:        +0.000000
XC:             -11.705988
Entropy (-ST):   +0.000000
Local:           +0.248395
SIC:             +0.000000
--------------------------
Free energy:    -11.606096
Extrapolated:   -11.606096

Spin contamination: 0.021757 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.98434    1.00000    -28.13374    1.00000
    1    -17.05984    1.00000    -17.54643    1.00000
    2    -17.05937    1.00000    -17.54634    1.00000
    3    -10.91443    0.00000    -14.55657    1.00000
    4     -2.76480    0.00000     -3.41671    0.00000
    5     -0.91759    0.00000     -1.58080    0.00000
    6     -0.91710    0.00000     -1.58059    0.00000
    7      0.27348    0.00000     -1.57946    1.00000
    8      0.27905    0.00000     -0.69937    0.00000
    9      0.37044    0.00000     -0.63043    0.00000
   10      0.56202    0.00000     -0.62930    0.00000
   11      0.62923    0.00000     -0.23581    0.00000
   12      0.64337    0.00000     -0.23283    0.00000
   13      0.75865    0.00000     -0.15336    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.072     0.072   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.096     0.005   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.032     0.032   0.0% |
 Hartree integrate/restrict:                 0.040     0.040   0.0% |
 Poisson:                                    0.228     0.016   0.0% |
  Communicate from 1D:                       0.032     0.032   0.0% |
  Communicate from 2D:                       0.029     0.029   0.0% |
  Communicate to 1D:                         0.040     0.040   0.0% |
  Communicate to 2D:                         0.034     0.034   0.0% |
  FFT 1D:                                    0.025     0.025   0.0% |
  FFT 2D:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 0.780     0.780   0.1% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1281.989     1.612   0.1% |
 Apply hamiltonian:                          0.156     0.156   0.0% |
 Direct Minimisation step:                1278.322    66.704   5.2% |-|
  Get Search Direction:                    414.658   414.658  32.0% |------------|
  Gradient unoccupied orbitals:             53.459    24.744   1.9% ||
   Apply hamiltonian:                       16.738    16.738   1.3% ||
   Orthonormalize:                          11.978     0.038   0.0% |
    calc_s_matrix:                           2.295     2.295   0.2% |
    inverse-cholesky:                        0.603     0.603   0.0% |
    projections:                             0.020     0.020   0.0% |
    rotate_psi_s:                            9.022     9.022   0.7% |
  Inner loop:                              732.413    67.645   5.2% |-|
   Energy and gradients:                   107.938     7.606   0.6% |
    Unitary gradients:                      13.331    13.331   1.0% |
    e/g grid calculations:                  87.000     8.310   0.6% |
     Apply hamiltonian:                     78.690    78.690   6.1% |-|
   Unitary matrix:                           0.150     0.150   0.0% |
   Update Kohn-Sham energy:                556.680     0.014   0.0% |
    Density:                                34.548     0.008   0.0% |
     Atomic density matrices:                4.854     4.854   0.4% |
     Mix:                                   21.856    21.856   1.7% ||
     Multipole moments:                      0.048     0.048   0.0% |
     Pseudo density:                         7.781     7.774   0.6% |
      Symmetrize density:                    0.007     0.007   0.0% |
    Hamiltonian:                           522.118     1.065   0.1% |
     Atomic:                                 0.072     0.071   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.093     0.093   0.0% |
     Communicate:                           13.784    13.784   1.1% |
     Hartree integrate/restrict:            19.894    19.894   1.5% ||
     New Kinetic Energy:                    21.171    21.171   1.6% ||
     Poisson:                               88.614     4.326   0.3% |
      Communicate from 1D:                  13.554    13.554   1.0% |
      Communicate from 2D:                  12.700    12.700   1.0% |
      Communicate to 1D:                    15.108    15.108   1.2% |
      Communicate to 2D:                    14.880    14.880   1.2% |
      FFT 1D:                                8.929     8.929   0.7% |
      FFT 2D:                               19.117    19.117   1.5% ||
     XC 3D grid:                           374.759   374.759  29.0% |-----------|
     vbar:                                   2.666     2.666   0.2% |
  Orthonormalize:                           11.088     0.037   0.0% |
   calc_s_matrix:                            2.125     2.125   0.2% |
   inverse-cholesky:                         0.783     0.783   0.1% |
   projections:                              0.021     0.021   0.0% |
   rotate_psi_s:                             8.122     8.122   0.6% |
 Inner loop:                                 1.805     0.326   0.0% |
  Energy and gradients:                      0.230     0.019   0.0% |
   Unitary gradients:                        0.032     0.032   0.0% |
   e/g grid calculations:                    0.179     0.019   0.0% |
    Apply hamiltonian:                       0.159     0.159   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.248     0.000   0.0% |
   Density:                                  0.072     0.000   0.0% |
    Atomic density matrices:                 0.004     0.004   0.0% |
    Mix:                                     0.052     0.052   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.016     0.016   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.176     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:                             0.033     0.033   0.0% |
    Hartree integrate/restrict:              0.043     0.043   0.0% |
    New Kinetic Energy:                      0.049     0.049   0.0% |
    Poisson:                                 0.188     0.012   0.0% |
     Communicate from 1D:                    0.031     0.031   0.0% |
     Communicate from 2D:                    0.029     0.029   0.0% |
     Communicate to 1D:                      0.027     0.027   0.0% |
     Communicate to 2D:                      0.029     0.029   0.0% |
     FFT 1D:                                 0.019     0.019   0.0% |
     FFT 2D:                                 0.040     0.040   0.0% |
    XC 3D grid:                              0.855     0.855   0.1% |
    vbar:                                    0.006     0.006   0.0% |
 Orthonormalize:                             0.093     0.000   0.0% |
  Orthonormalize:                            0.093     0.000   0.0% |
   calc_s_matrix:                            0.018     0.018   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.070     0.070   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      10.699    10.699   0.8% |
-------------------------------------------------------------------
Total:                                              1293.856 100.0%

Memory usage: 2.41 GiB
Date: Thu Aug 24 13:33:26 2023
