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

User:   aes38@compute-29
Date:   Sun Oct 22 20:29:29 2023
Arch:   x86_64
Pid:    73634
CWD:    /users/home/aes38/Rydberg/new/ammonia/SCAN/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/pw/fifthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: {ecut: 600.0,
         name: pw}
  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 314827 (reduced to 157414)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 147*144*140 grid
  Fine grid: 294*288*280 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 294*288*280 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1210.27 MiB
  Calculator: 91.88 MiB
    Density: 23.18 MiB
      Arrays: 12.45 MiB
      Localized functions: 10.73 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.51 MiB
      Arrays: 9.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.26 MiB
    Wavefunctions: 59.20 MiB
      Arrays psit_nG: 1.05 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.32 MiB
      PW-descriptor: 57.64 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/N.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.6094 Bohr: 2s-dz split-valence wave
    #     l=1, rc=3.2656 Bohr: 2p-dz split-valence wave
    #     l=2, rc=6.0625 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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 294*288*280 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1210.27 MiB
  Calculator: 92.95 MiB
    Density: 23.18 MiB
      Arrays: 12.45 MiB
      Localized functions: 10.73 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.58 MiB
      Arrays: 9.25 MiB
      XC: 1.07 MiB
      Poisson: 0.00 MiB
      vbar: 0.26 MiB
    Wavefunctions: 59.20 MiB
      Arrays psit_nG: 1.05 MiB
      Eigensolver: 0.19 MiB
      Projections: 0.00 MiB
      Projectors: 0.32 MiB
      PW-descriptor: 57.64 MiB

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

Number of atoms: 4
Number of atomic orbitals: 28
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
              .----------------------------------------------------.  
             /|                                                    |  
            / |                                                    |  
           /  |                                                    |  
          /   |                                                    |  
         /    |                                                    |  
        /     |                                                    |  
       /      |                                                    |  
      /       |                                                    |  
     /        |                                                    |  
    /         |                                                    |  
   /          |                                                    |  
  /           |                                                    |  
 *            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                                                    |  
 |            |                   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   147     0.1471
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   140     0.1456

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1471

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 20:31:42   -12.857462  -1.00  -4.12c   -2.0000           3
iter:   2 20:32:21   -12.862965  -2.00  -4.26c   -2.0000           3
iter:   3 20:33:01   -12.863781  -2.45  -4.94c   -2.0000           3
iter:   4 20:33:28   -12.864012c -2.74  -4.48c   -2.0000           2
iter:   5 20:33:55   -12.864111c -3.35  -4.57c   -2.0000           2
iter:   6 20:34:21   -12.864135c -3.71  -4.60c   -2.0000           2
iter:   7 20:34:35   -12.864143c -4.20  -4.05c   -2.0000           1
iter:   8 20:34:48   -12.864146c -4.81  -4.25c   -2.0000           1
iter:   9 20:35:02   -12.864147c -4.92  -4.33c   -2.0000           1
iter:  10 20:35:15   -12.864147c -5.14  -4.54c   -2.0000           1
iter:  11 20:35:28   -12.864147c -5.47  -4.72c   -2.0000           1
iter:  12 20:35:41   -12.864147c -5.45  -4.75c   -2.0000           1
iter:  13 20:35:55   -12.864147c -5.60  -4.88c   -2.0000           1
iter:  14 20:36:08   -12.864148c -5.71  -4.86c   -2.0000           1
iter:  15 20:36:21   -12.864148c -5.59  -4.88c   -2.0000           1
iter:  16 20:36:35   -12.864148c -5.72  -5.10c   -2.0000           1
iter:  17 20:36:48   -12.864147c -5.71  -4.91c   -2.0000           1
iter:  18 20:37:01   -12.864147c -5.63  -4.80c   -2.0000           1
iter:  19 20:37:15   -12.864147c -5.32  -4.57c   -2.0000           1
iter:  20 20:37:41   -12.864147c -4.86  -4.13c   -2.0000           2
iter:  21 20:38:08   -12.864147c -4.76  -4.24c   -2.0000           2
iter:  22 20:38:21   -12.864147c -4.66  -4.14c   -2.0000           1
iter:  23 20:38:35   -12.864147c -4.84  -4.62c   -2.0000           1
iter:  24 20:38:48   -12.864147c -5.23  -4.53c   -2.0000           1
iter:  25 20:39:01   -12.864148c -5.46  -4.72c   -2.0000           1
iter:  26 20:39:15   -12.864148c -5.55  -4.82c   -2.0000           1
iter:  27 20:39:28   -12.864148c -5.81  -5.37c   -2.0000           1
iter:  28 20:39:41   -12.864148c -5.80  -5.26c   -2.0000           1
iter:  29 20:39:55   -12.864148c -5.89  -5.29c   -2.0000           1
iter:  30 20:40:08   -12.864148c -5.96  -5.36c   -2.0000           1
iter:  31 20:40:21   -12.864148c -5.95  -5.40c   -2.0000           1
iter:  32 20:40:35   -12.864148c -5.73  -5.11c   -2.0000           1
iter:  33 20:40:48   -12.864148c -5.19  -4.76c   -2.0000           1
iter:  34 20:41:28   -12.864147c -4.43  -3.99    -2.0000           3
iter:  35 20:41:41   -12.864147c -5.04  -4.45c   -2.0000           1
iter:  36 20:42:48   -12.863698c -1.90  -4.26c   -2.0000           5
iter:  37 20:43:55   -12.864147c -4.89  -3.63    -2.0000           5
iter:  38 20:44:08   -12.864148c -5.50  -4.39c   -2.0000           1
iter:  39 20:44:48   -12.864142c -3.74  -3.61    -2.0000           3
iter:  40 20:45:28   -12.864147c -5.14  -3.75    -2.0000           3
iter:  41 20:45:41   -12.864148c -5.41  -4.58c   -2.0000           1
iter:  42 20:46:21   -12.864145c -4.15  -3.82    -2.0000           3
iter:  43 20:47:01   -12.864148c -5.33  -3.96    -2.0000           3
iter:  44 20:47:14   -12.864148c -5.47  -4.65c   -2.0000           1
iter:  45 20:47:28   -12.864148c -5.02  -4.50c   -2.0000           1
iter:  46 20:48:21   -12.864007c -2.44  -3.89    -2.0000           4
iter:  47 20:49:14   -12.864147c -4.88  -3.91    -2.0000           4
iter:  48 20:49:28   -12.864148c -5.39  -4.34c   -2.0000           1
iter:  49 20:50:08   -12.864133c -3.37  -3.35    -2.0000           3
iter:  50 20:50:48   -12.864147c -4.94  -3.42    -2.0000           3
iter:  51 20:51:01   -12.864148c -5.48  -4.49c   -2.0000           1
iter:  52 20:51:41   -12.864147c -4.52  -3.95    -2.0000           3
iter:  53 20:51:54   -12.864148c -5.41  -4.27c   -2.0000           1
iter:  54 20:52:48   -12.864099c -2.90  -3.90    -2.0000           4
iter:  55 20:53:41   -12.864147c -5.02  -4.03c   -2.0000           4
iter:  56 20:53:55   -12.864148c -5.35  -4.43c   -2.0000           1
iter:  57 20:54:35   -12.864144c -3.95  -3.58    -2.0000           3
iter:  58 20:55:15   -12.864147c -5.03  -3.72    -2.0000           3
iter:  59 20:55:28   -12.864148c -5.53  -4.53c   -2.0000           1
iter:  60 20:56:08   -12.864147c -4.79  -4.00c   -2.0000           3
iter:  61 20:56:21   -12.864148c -5.49  -4.39c   -2.0000           1
iter:  62 20:57:28   -12.864096c -2.88  -4.96c   -2.0000           5
iter:  63 20:58:35   -12.864147c -5.12  -4.88c   -2.0000           5
iter:  64 20:58:48   -12.864148c -5.47  -4.49c   -2.0000           1
iter:  65 20:59:28   -12.864139c -3.63  -3.41    -2.0000           3
iter:  66 21:00:08   -12.864147c -5.06  -3.46    -2.0000           3
iter:  67 21:00:22   -12.864148c -5.41  -4.42c   -2.0000           1
iter:  68 21:00:48   -12.864147c -5.13  -4.23c   -2.0000           2
iter:  69 21:01:15   -12.864147c -5.01  -4.12c   -2.0000           2
iter:  70 21:01:42   -12.864147c -5.04  -4.16c   -2.0000           2
iter:  71 21:02:09   -12.864146c -4.43  -4.13c   -2.0000           2
iter:  72 21:02:49   -12.864141c -3.68  -3.49    -2.0000           3
iter:  73 21:03:42   -12.864113c -2.89  -3.95    -2.0000           4
iter:  74 21:04:09   -12.864138c -3.53  -4.22c   -2.0000           2
iter:  75 21:04:35   -12.864146c -4.60  -4.20c   -2.0000           2
iter:  76 21:05:15   -12.864143c -3.70  -3.65    -2.0000           3
iter:  77 21:05:29   -12.864146c -4.13  -4.41c   -2.0000           1
iter:  78 21:06:09   -12.864146c -4.21  -3.91    -2.0000           3
iter:  79 21:06:22   -12.864147c -5.33  -4.52c   -2.0000           1
iter:  80 21:07:02   -12.864146c -4.38  -3.83    -2.0000           3
iter:  81 21:07:15   -12.864147c -5.00  -4.61c   -2.0000           1
iter:  82 21:07:55   -12.864144c -3.95  -3.59    -2.0000           3
iter:  83 21:08:35   -12.864147c -5.58  -3.76    -2.0000           3
iter:  84 21:08:48   -12.864147c -5.27  -4.78c   -2.0000           1
iter:  85 21:09:15   -12.864147c -4.69  -4.28c   -2.0000           2
iter:  86 21:09:28   -12.864147c -4.78  -4.82c   -2.0000           1
iter:  87 21:10:08   -12.864146c -4.46  -3.71    -2.0000           3
iter:  88 21:10:48   -12.864146c -4.24  -3.94    -2.0000           3
iter:  89 21:11:28   -12.864146c -4.24  -3.73    -2.0000           3
iter:  90 21:11:55   -12.864148c -5.21  -4.18c   -2.0000           2
iter:  91 21:12:35   -12.864129c -3.27  -3.31    -2.0000           3
iter:  92 21:13:14   -12.864147c -4.93  -3.36    -2.0000           3
iter:  93 21:13:41   -12.864147c -4.82  -4.60c   -2.0000           2
iter:  94 21:13:54   -12.864147c -5.17  -4.65c   -2.0000           1
iter:  95 21:14:07   -12.864148c -5.58  -4.77c   -2.0000           1
iter:  96 21:14:34   -12.864147c -5.53  -4.28c   -2.0000           2
iter:  97 21:14:47   -12.864147c -4.91  -4.38c   -2.0000           1
iter:  98 21:15:01   -12.864147c -5.29  -4.98c   -2.0000           1
iter:  99 21:15:27   -12.864147c -5.32  -4.22c   -2.0000           2
iter: 100 21:16:07   -12.864146c -4.39  -3.93    -2.0000           3
iter: 101 21:16:21   -12.864146c -4.23  -4.26c   -2.0000           1
iter: 102 21:17:00   -12.864147c -4.75  -3.94    -2.0000           3
iter: 103 21:17:14   -12.864147c -5.33  -4.44c   -2.0000           1
iter: 104 21:17:41   -12.864147c -4.84  -4.15c   -2.0000           2
iter: 105 21:17:54   -12.864147c -5.10  -4.74c   -2.0000           1
iter: 106 21:18:34   -12.864147c -4.73  -3.92    -2.0000           3
iter: 107 21:19:01   -12.864146c -4.25  -4.37c   -2.0000           2
iter: 108 21:19:27   -12.864147c -5.38  -4.77c   -2.0000           2
iter: 109 21:19:41   -12.864147c -5.36  -4.84c   -2.0000           1
iter: 110 21:19:54   -12.864148c -5.76  -5.13c   -2.0000           1
iter: 111 21:20:07   -12.864148c -6.20c -5.51c   -2.0000           1

Occupied states converged after 227 e/g evaluations
Unoccupied states are not converged.

Converged after 111 iterations.

Dipole moment: (0.418435, -0.243376, 0.336856) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.512792)
   1 H  ( 0.000000,  0.000000, -0.005062)
   2 H  ( 0.000000,  0.000000,  0.001791)
   3 H  ( 0.000000,  0.000000, -0.005160)

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

Kinetic:        +15.393444
Potential:      -14.313075
External:        +0.000000
XC:             -13.927582
Entropy (-ST):   +0.000000
Local:           -0.016934
SIC:             +0.000000
--------------------------
Free energy:    -12.864148
Extrapolated:   -12.864148

Spin contamination: 0.027690 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.64331    1.00000    -28.42402    1.00000
    1    -16.45679    1.00000    -17.00918    1.00000
    2    -16.09479    1.00000    -16.91796    1.00000
    3     -9.03692    0.00000    -14.35904    1.00000
    4     -1.36417    0.00000     -2.31955    0.00000
    5     -0.28690    0.00000     -1.54361    1.00000
    6     -0.08031    0.00000     -0.28723    0.00000
    7      0.01545    0.00000     -0.25204    0.00000
    8      0.17339    0.00000     -0.09328    0.00000
    9      0.29295    0.00000      0.09944    0.00000
   10      0.32917    0.00000      0.30757    0.00000
   11      0.42573    0.00000      0.37503    0.00000
   12      0.43340    0.00000      0.40626    0.00000
   13      0.55607    0.00000      0.50288    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.339     2.339   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.500     0.130   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.043     0.043   0.0% |
 Communicate:                                0.181     0.181   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.007     0.007   0.0% |
 XC 3D grid:                                 7.138     7.138   0.2% |
PWDescriptor:                                0.465     0.465   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3036.163     0.133   0.0% |
 Apply H:                                    1.742     1.741   0.1% |
  HMM T:                                     0.000     0.000   0.0% |
 Density:                                    2.792     0.000   0.0% |
  Atomic density matrices:                   0.011     0.011   0.0% |
  Mix:                                       2.436     2.436   0.1% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.345     0.345   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                3022.973     1.013   0.0% |
  Get Search Direction:                      3.005     3.005   0.1% |
  Inner loop:                             3018.517     1.541   0.1% |
   Energy and gradients:                   404.105     0.085   0.0% |
    Unitary gradients:                       0.333     0.333   0.0% |
    e/g grid calculations:                 403.687     0.976   0.0% |
     Apply H:                              402.711   402.603  13.2% |----|
      HMM T:                                 0.109     0.109   0.0% |
   Unitary matrix:                           0.069     0.069   0.0% |
   Update Kohn-Sham energy:               2612.802     0.299   0.0% |
    Density:                               646.146     0.005   0.0% |
     Atomic density matrices:                2.119     2.119   0.1% |
     Mix:                                  566.102   566.102  18.5% |------|
     Multipole moments:                      0.079     0.079   0.0% |
     Pseudo density:                        77.841    77.837   2.5% ||
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                          1966.357    29.673   1.0% |
     Atomic:                                 0.045     0.044   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          9.922     9.922   0.3% |
     Communicate:                           14.060    14.060   0.5% |
     New Kinetic Energy:                     0.122     0.122   0.0% |
     Poisson:                                0.727     0.727   0.0% |
     XC 3D grid:                          1911.808  1911.808  62.6% |------------------------|
  Orthonormalize:                            0.438     0.023   0.0% |
   calc_s_matrix:                            0.066     0.066   0.0% |
   inverse-cholesky:                         0.039     0.039   0.0% |
   projections:                              0.254     0.254   0.0% |
   rotate_psi_s:                             0.056     0.056   0.0% |
 Hamiltonian:                                8.517     0.123   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.044     0.044   0.0% |
  Communicate:                               0.060     0.060   0.0% |
  New Kinetic Energy:                        0.000     0.000   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                8.286     8.286   0.3% |
 Orthonormalize:                             0.006     0.000   0.0% |
  Orthonormalize:                            0.006     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.000     0.000   0.0% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       6.129     6.129   0.2% |
-------------------------------------------------------------------
Total:                                              3052.596 100.0%

Memory usage: 1.83 GiB
Date: Sun Oct 22 21:20:21 2023
