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

User:   aes38@compute-73
Date:   Sun Oct 22 13:23:01 2023
Arch:   x86_64
Pid:    719360
CWD:    /users/home/aes38/Rydberg/new/ammonia/SCAN/thirdext
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/thirdext/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: 1208.66 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: 1208.66 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 13:24:38   -12.856719  -1.00  -4.68c   -2.0000           3
iter:   2 13:25:12   -12.862387  -2.01  -4.92c   -2.0000           3
iter:   3 13:25:45   -12.863249  -2.34  -5.43c   -2.0000           3
iter:   4 13:26:07   -12.863519c -2.51  -4.48c   -2.0000           2
iter:   5 13:26:29   -12.863665c -3.05  -4.46c   -2.0000           2
iter:   6 13:26:51   -12.863700c -3.24  -4.44c   -2.0000           2
iter:   7 13:27:13   -12.863723c -3.47  -4.79c   -2.0000           2
iter:   8 13:27:35   -12.863738c -3.71  -4.78c   -2.0000           2
iter:   9 13:27:58   -12.863745c -3.68  -4.59c   -2.0000           2
iter:  10 13:28:20   -12.863754c -4.09  -4.86c   -2.0000           2
iter:  11 13:28:31   -12.863759c -4.53  -4.12c   -2.0000           1
iter:  12 13:28:42   -12.863760c -4.65  -4.19c   -2.0000           1
iter:  13 13:29:05   -12.863761c -4.96  -4.84c   -2.0000           2
iter:  14 13:29:17   -12.863761c -5.11  -4.55c   -2.0000           1
iter:  15 13:29:28   -12.863761c -5.55  -5.16c   -2.0000           1
iter:  16 13:29:39   -12.863761c -5.78  -5.08c   -2.0000           1
iter:  17 13:29:50   -12.863761c -5.57  -4.85c   -2.0000           1
iter:  18 13:30:01   -12.863761c -5.20  -4.60c   -2.0000           1
iter:  19 13:30:13   -12.863761c -5.17  -4.67c   -2.0000           1
iter:  20 13:30:24   -12.863761c -5.29  -4.74c   -2.0000           1
iter:  21 13:30:35   -12.863762c -5.52  -5.07c   -2.0000           1
iter:  22 13:30:47   -12.863762c -5.62  -5.15c   -2.0000           1
iter:  23 13:30:58   -12.863762c -5.40  -5.02c   -2.0000           1
iter:  24 13:31:09   -12.863762c -5.57  -5.17c   -2.0000           1
iter:  25 13:31:20   -12.863762c -5.53  -5.04c   -2.0000           1
iter:  26 13:31:32   -12.863761c -5.45  -5.02c   -2.0000           1
iter:  27 13:31:43   -12.863761c -5.23  -4.85c   -2.0000           1
iter:  28 13:32:05   -12.863761c -4.83  -4.24c   -2.0000           2
iter:  29 13:32:17   -12.863761c -4.98  -4.81c   -2.0000           1
iter:  30 13:32:28   -12.863762c -5.24  -4.70c   -2.0000           1
iter:  31 13:32:40   -12.863762c -5.38  -5.04c   -2.0000           1
iter:  32 13:32:51   -12.863762c -5.44  -5.19c   -2.0000           1
iter:  33 13:33:13   -12.863761c -4.67  -4.28c   -2.0000           2
iter:  34 13:33:24   -12.863761c -4.78  -4.94c   -2.0000           1
iter:  35 13:33:36   -12.863761c -5.02  -4.56c   -2.0000           1
iter:  36 13:33:47   -12.863762c -5.28  -4.88c   -2.0000           1
iter:  37 13:33:58   -12.863761c -4.92  -4.67c   -2.0000           1
iter:  38 13:34:31   -12.863749c -3.28  -3.69    -2.0000           3
iter:  39 13:35:05   -12.863761c -4.47  -3.85    -2.0000           3
iter:  40 13:35:17   -12.863761c -5.02  -4.59c   -2.0000           1
iter:  41 13:35:50   -12.863759c -3.99  -3.95    -2.0000           3
iter:  42 13:36:01   -12.863762c -4.95  -4.25c   -2.0000           1
iter:  43 13:36:57   -12.860396c -0.88  -5.45c   -2.0000           5
iter:  44 13:37:53   -12.863760c -4.18  -4.71c   -2.0000           5
iter:  45 13:38:15   -12.863762c -5.16  -4.28c   -2.0000           2
iter:  46 13:38:49   -12.863749c -3.30  -3.57    -2.0000           3
iter:  47 13:39:22   -12.863761c -4.56  -3.72    -2.0000           3
iter:  48 13:39:33   -12.863761c -5.18  -4.84c   -2.0000           1
iter:  49 13:39:44   -12.863761c -4.90  -4.62c   -2.0000           1
iter:  50 13:40:29   -12.863477c -1.94  -3.95    -2.0000           4
iter:  51 13:41:14   -12.863761c -4.57  -3.98    -2.0000           4
iter:  52 13:41:25   -12.863762c -5.00  -4.44c   -2.0000           1
iter:  53 13:41:58   -12.863656c -2.35  -3.18    -2.0000           3
iter:  54 13:42:43   -12.863761c -4.46  -4.10c   -2.0000           4
iter:  55 13:42:54   -12.863762c -5.19  -4.45c   -2.0000           1
iter:  56 13:43:27   -12.863698c -2.57  -3.30    -2.0000           3
iter:  57 13:44:00   -12.863761c -4.46  -3.34    -2.0000           3
iter:  58 13:44:12   -12.863761c -4.59  -5.04c   -2.0000           1
iter:  59 13:44:23   -12.863761c -4.92  -4.82c   -2.0000           1
iter:  60 13:44:34   -12.863762c -5.18  -4.69c   -2.0000           1
iter:  61 13:44:56   -12.863761c -4.45  -4.24c   -2.0000           2
iter:  62 13:45:18   -12.863760c -4.19  -4.21c   -2.0000           2
iter:  63 13:45:52   -12.863757c -3.66  -3.70    -2.0000           3
iter:  64 13:46:25   -12.863759c -3.97  -4.06c   -2.0000           3
iter:  65 13:46:48   -12.863760c -4.33  -4.13c   -2.0000           2
iter:  66 13:47:33   -12.863710c -2.71  -3.98    -2.0000           4
iter:  67 13:48:18   -12.863755c -3.60  -4.18c   -2.0000           4
iter:  68 13:49:03   -12.863687c -2.54  -3.71    -2.0000           4
iter:  69 13:49:48   -12.863758c -3.75  -4.00c   -2.0000           4
iter:  70 13:50:44   -12.863585c -2.18  -4.24c   -2.0000           5
iter:  71 13:51:29   -12.863757c -3.80  -3.66    -2.0000           4
iter:  72 13:52:13   -12.863737c -2.99  -3.80    -2.0000           4
iter:  73 13:52:35   -12.863755c -3.55  -4.29c   -2.0000           2
iter:  74 13:52:46   -12.863760c -4.19  -4.29c   -2.0000           1
iter:  75 13:53:31   -12.863487c -1.96  -4.33c   -2.0000           4
iter:  76 13:54:16   -12.863756c -3.67  -4.48c   -2.0000           4
iter:  77 13:54:49   -12.863761c -4.93  -3.84    -2.0000           3
iter:  78 13:55:01   -12.863761c -5.56  -4.60c   -2.0000           1
iter:  79 13:55:12   -12.863761c -4.82  -4.81c   -2.0000           1
iter:  80 13:55:23   -12.863761c -4.52  -4.32c   -2.0000           1
iter:  81 13:55:58   -12.863758c -3.80  -3.82    -2.0000           3
iter:  82 13:56:20   -12.863761c -4.39  -4.34c   -2.0000           2
iter:  83 13:57:05   -12.863739c -3.04  -4.66c   -2.0000           4
iter:  84 13:57:49   -12.863761c -4.73  -4.79c   -2.0000           4
iter:  85 13:58:12   -12.863762c -5.14  -4.38c   -2.0000           2
iter:  86 13:58:56   -12.863750c -3.33  -4.82c   -2.0000           4
iter:  87 13:59:30   -12.863761c -4.62  -3.73    -2.0000           3
iter:  88 13:59:52   -12.863762c -5.38  -4.39c   -2.0000           2
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iter: 555 11:05:55   -12.863761c -4.67  -5.04c   -2.0000          21
iter: 556 11:06:06   -12.863762c -4.81  -4.72c   -2.0000           1
iter: 557 11:10:11   -12.863550c -2.13  -3.53    -2.0000          22
iter: 558 11:14:04   -12.863761c -4.58  -3.66    -2.0000          21
iter: 559 11:14:16   -12.863762c -4.69  -4.62c   -2.0000           1
iter: 560 11:19:04   -12.862871c -1.57  -3.26    -2.0000          26
iter: 561 11:23:30   -12.863760c -4.24  -4.05c   -2.0000          24
iter: 562 11:26:50   -12.863761c -4.90  -3.24    -2.0000          18
iter: 563 11:27:01   -12.863762c -4.99  -4.83c   -2.0000           1
iter: 564 11:31:27   -12.862719c -1.54  -4.23c   -2.0000          24
iter: 565 11:36:05   -12.863761c -4.48  -3.92    -2.0000          25
iter: 566 11:39:15   -12.863761c -4.81  -3.98    -2.0000          17
iter: 567 11:40:12   -12.863762c -4.88  -6.62c   -2.0000           5
iter: 568 11:45:01   -12.863123c -1.74  -4.36c   -2.0000          26
iter: 569 11:49:50   -12.863760c -4.26  -4.24c   -2.0000          26
iter: 570 11:53:33   -12.863761c -4.70  -2.34    -2.0000          20
iter: 571 11:54:29   -12.863762c -4.79  -5.82c   -2.0000           5
iter: 572 11:59:17   -12.862258c -1.47  -4.33c   -2.0000          26
iter: 573 12:04:06   -12.863759c -4.10  -4.16c   -2.0000          26
iter: 574 12:07:38   -12.863760c -4.25  -3.28    -2.0000          19
iter: 575 12:10:47   -12.863762c -5.72  -4.06c   -2.0000          17
iter: 576 12:10:58   -12.863762c -5.98  -5.10c   -2.0000           1
iter: 577 12:14:30   -12.863759c -3.99  -3.79    -2.0000          19
iter: 578 12:18:01   -12.863761c -5.07  -3.60    -2.0000          19
iter: 579 12:18:45   -12.863762c -5.30  -5.14c   -2.0000           4
iter: 580 12:23:01   -12.863759c -3.91  -5.06c   -2.0000          23
iter: 581 12:26:10   -12.863761c -4.90  -4.19c   -2.0000          17
iter: 582 12:27:06   -12.863762c -4.99  -5.46c   -2.0000           5
iter: 583 12:31:00   -12.863748c -3.26  -3.29    -2.0000          21
iter: 584 12:34:54   -12.863761c -4.81  -3.83    -2.0000          21
iter: 585 12:35:50   -12.863762c -4.94  -5.28c   -2.0000           5
iter: 586 12:40:17   -12.863747c -3.23  -3.43    -2.0000          24
iter: 587 12:43:59   -12.863761c -4.68  -5.01c   -2.0000          20
iter: 588 12:44:54   -12.863762c -4.79  -4.70c   -2.0000           5
iter: 589 12:48:59   -12.863708c -2.69  -4.26c   -2.0000          22
iter: 590 12:53:36   -12.863761c -4.53  -2.77    -2.0000          25
iter: 591 12:54:32   -12.863762c -4.64  -6.34c   -2.0000           5
iter: 592 12:59:10   -12.863575c -2.19  -3.69    -2.0000          25
iter: 593 13:03:16   -12.863761c -4.54  -4.60c   -2.0000          22
iter: 594 13:06:48   -12.863762c -5.86  -2.38    -2.0000          19
iter: 595 13:06:59   -12.863762c -6.01c -5.14c   -2.0000           1

Occupied states converged after 7028 e/g evaluations
Unoccupied states are not converged.

Converged after 595 iterations.

Dipole moment: (0.000385, 0.481616, 0.336331) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.512828)
   1 H  ( 0.000000,  0.000000,  0.001785)
   2 H  ( 0.000000,  0.000000, -0.005111)
   3 H  ( 0.000000,  0.000000, -0.005119)

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

Kinetic:        +15.395906
Potential:      -14.313365
External:        +0.000000
XC:             -13.929321
Entropy (-ST):   +0.000000
Local:           -0.016982
SIC:             +0.000000
--------------------------
Free energy:    -12.863762
Extrapolated:   -12.863762

Spin contamination: 0.027687 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.64152    1.00000    -28.42175    1.00000
    1    -16.45594    1.00000    -17.00723    1.00000
    2    -16.09227    1.00000    -16.91583    1.00000
    3     -9.03194    0.00000    -14.35769    1.00000
    4     -1.36432    0.00000     -2.07215    0.00000
    5     -0.28469    0.00000     -1.54265    1.00000
    6     -0.07850    0.00000     -0.30610    0.00000
    7      0.01758    0.00000     -0.01836    0.00000
    8      0.17408    0.00000      0.08872    0.00000
    9      0.29956    0.00000      0.27308    0.00000
   10      0.32944    0.00000      0.30767    0.00000
   11      0.40675    0.00000      0.37214    0.00000
   12      0.45425    0.00000      0.41707    0.00000
   13      0.52798    0.00000      0.48369    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.136     2.136   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 7.526     0.118   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:                                0.166     0.166   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.005     0.005   0.0% |
 XC 3D grid:                                 7.193     7.193   0.0% |
PWDescriptor:                                0.453     0.453   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               85430.827     0.501   0.0% |
 Apply H:                                    1.712     1.711   0.0% |
  HMM T:                                     0.000     0.000   0.0% |
 Density:                                    2.403     0.000   0.0% |
  Atomic density matrices:                   0.010     0.010   0.0% |
  Mix:                                       2.049     2.049   0.0% |
  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:               85419.033     5.146   0.0% |
  Get Search Direction:                     15.728    15.728   0.0% |
  Inner loop:                            85395.874    37.069   0.0% |
   Energy and gradients:                 12071.602     2.473   0.0% |
    Unitary gradients:                       9.178     9.178   0.0% |
    e/g grid calculations:               12059.951    25.064   0.0% |
     Apply H:                            12034.887 12031.477  14.1% |-----|
      HMM T:                                 3.410     3.410   0.0% |
   Unitary matrix:                           1.832     1.832   0.0% |
   Update Kohn-Sham energy:              73285.371     8.811   0.0% |
    Density:                             18382.859     0.144   0.0% |
     Atomic density matrices:               62.447    62.447   0.1% |
     Mix:                                15927.494 15927.494  18.6% |------|
     Multipole moments:                      1.952     1.952   0.0% |
     Pseudo density:                      2390.822  2390.701   2.8% ||
      Symmetrize density:                    0.121     0.121   0.0% |
    Hamiltonian:                         54893.702   893.909   1.0% |
     Atomic:                                 1.303     1.280   0.0% |
      XC Correction:                         0.022     0.022   0.0% |
     Calculate atomic Hamiltonians:        304.944   304.944   0.4% |
     Communicate:                          414.551   414.551   0.5% |
     New Kinetic Energy:                     3.505     3.505   0.0% |
     Poisson:                               21.717    21.717   0.0% |
     XC 3D grid:                         53253.772 53253.772  62.3% |------------------------|
  Orthonormalize:                            2.285     0.116   0.0% |
   calc_s_matrix:                            0.338     0.338   0.0% |
   inverse-cholesky:                         0.214     0.214   0.0% |
   projections:                              1.390     1.390   0.0% |
   rotate_psi_s:                             0.227     0.227   0.0% |
 Hamiltonian:                                7.167     0.128   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:                               0.058     0.058   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.003     0.003   0.0% |
  XC 3D grid:                                6.933     6.933   0.0% |
 Orthonormalize:                             0.009     0.000   0.0% |
  Orthonormalize:                            0.009     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.003     0.003   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:                                       9.657     9.657   0.0% |
-------------------------------------------------------------------
Total:                                             85450.599 100.0%

Memory usage: 2.04 GiB
Date: Mon Oct 23 13:07:11 2023
