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

User:   aes38@compute-63
Date:   Mon Oct  2 15:13:33 2023
Arch:   x86_64
Pid:    1985550
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ammonia/Real/firstext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 178.68 MiB
  Calculator: 29.81 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.35 MiB
      Arrays: 8.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

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

... initialized

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

Initialize ...

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

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

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

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

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

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 237.30 MiB
  Calculator: 30.74 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.28 MiB
      Arrays: 8.35 MiB
      XC: 0.93 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:14:02   -15.569731  -0.53  -4.43c   -2.0000           3
iter:   2 15:14:08   -15.579817  -1.22  -4.56c   -2.0000           4
iter:   3 15:14:12   -15.579219  -0.43  -4.53c   -2.0000           3
iter:   4 15:14:17   -15.580365c -0.87  -4.92c   -2.0000           3
iter:   5 15:14:20   -15.580851c -1.58  -4.46c   -2.0000           2
iter:   6 15:14:23   -15.580975c -1.98  -4.45c   -2.0000           2
iter:   7 15:14:28   -15.580524c -0.73  -4.86c   -2.0000           3
iter:   8 15:14:31   -15.581033c -1.70  -5.07c   -2.0000           2
iter:   9 15:14:33   -15.581094c -2.69  -4.11c   -2.0000           1
iter:  10 15:14:36   -15.581103c -3.00  -5.03c   -2.0000           2
iter:  11 15:14:38   -15.581103c -2.69  -4.05c   -2.0000           1
iter:  12 15:14:39   -15.581037c -1.60  -4.05c   -2.0000           1
iter:  13 15:14:41   -15.581109c -3.49  -4.35c   -2.0000           1
iter:  14 15:14:43   -15.581110c -4.70  -4.97c   -2.0000           1
iter:  15 15:14:45   -15.581110c -3.84  -4.52c   -2.0000           1
iter:  16 15:14:47   -15.581109c -3.24  -4.71c   -2.0000           1
iter:  17 15:14:49   -15.581111c -4.75  -5.06c   -2.0000           1
iter:  18 15:14:50   -15.581111c -5.52  -5.35c   -2.0000           1
iter:  19 15:14:52   -15.581111c -5.26  -5.36c   -2.0000           1
iter:  20 15:14:54   -15.581111c -4.21  -5.23c   -2.0000           1
iter:  21 15:14:56   -15.581111c -5.61  -5.71c   -2.0000           1
iter:  22 15:14:58   -15.581111c -6.19c -5.86c   -2.0000           1

Occupied states converged after 43 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:14:58   -9.702503     7.1e-01
iter:   2  15:14:58   -9.709583     3.2e-01
iter:   3  15:14:59   -9.707242     5.5e+00
iter:   4  15:14:59   -9.706422     9.2e+00
iter:   5  15:15:00   -9.708569     4.5e+00
iter:   6  15:15:00   -9.710428     3.9e-01
iter:   7  15:15:01   -9.709617     3.3e+00
iter:   8  15:15:01   -9.703203     1.9e+01
iter:   9  15:15:01   -9.710266     6.8e-01
iter:  10  15:15:02   -9.710370     1.1e+00
iter:  11  15:15:02   -9.710199     2.1e+00
iter:  12  15:15:03   -9.706681     1.1e+01
iter:  13  15:15:03   -9.710633     5.2e-01
iter:  14  15:15:03   -9.710827     2.5e-01
iter:  15  15:15:04   -9.710938     1.4e-01
iter:  16  15:15:04   -9.709778     3.3e+00
iter:  17  15:15:05   -9.710850     4.6e-01
iter:  18  15:15:05   -9.710981     9.7e-02
iter:  19  15:15:05   -9.710921     2.2e-01
iter:  20  15:15:06   -9.710593     1.1e+00
iter:  21  15:15:06   -9.710887     2.2e-01
iter:  22  15:15:07   -9.710962     8.6e-02
iter:  23  15:15:07   -9.710984     4.8e-02
iter:  24  15:15:08   -9.710780     6.4e-01
iter:  25  15:15:08   -9.710950     1.3e-01
iter:  26  15:15:09   -9.710985     3.8e-02
iter:  27  15:15:09   -9.710980     5.8e-02
iter:  28  15:15:09   -9.710871     3.6e-01
iter:  29  15:15:10   -9.710325     1.8e+00
iter:  30  15:15:10   -9.710976     3.5e-02
iter:  31  15:15:11   -9.710994     7.0e-03
iter:  32  15:15:11   -9.710971     9.0e-02
iter:  33  15:15:11   -9.710892     3.0e-01
iter:  34  15:15:12   -9.710981     4.1e-02
iter:  35  15:15:12   -9.710996     1.5e-02
iter:  36  15:15:13   -9.710977     8.4e-02
iter:  37  15:15:13   -9.710890     3.2e-01
iter:  38  15:15:14   -9.710992     7.0e-02
iter:  39  15:15:14   -9.711019     8.9e-03
iter:  40  15:15:15   -9.711019     1.4e-02
iter:  41  15:15:15   -9.710821     5.6e-01
iter:  42  15:15:15   -9.711013     3.9e-02
iter:  43  15:15:16   -9.711028     2.6e-03
iter:  44  15:15:16   -9.711023     1.8e-02
iter:  45  15:15:17   -9.711022     2.6e-02
iter:  46  15:15:17   -9.710966     1.7e-01
iter:  47  15:15:17   -9.711031     3.9e-03
iter:  48  15:15:18   -9.711033     1.6e-03
iter:  49  15:15:18   -9.711030     1.2e-02
iter:  50  15:15:19   -9.711014     5.1e-02
iter:  51  15:15:19   -9.711029     9.8e-03
iter:  52  15:15:19   -9.711031     4.5e-03
iter:  53  15:15:20   -9.711029     5.9e-03
iter:  54  15:15:20   -9.710976     1.4e-01
iter:  55  15:15:21   -9.711027     4.2e-03
iter:  56  15:15:21   -9.711028     2.5e-03
iter:  57  15:15:22   -9.711027     7.5e-03
iter:  58  15:15:22   -9.711000     7.5e-02
iter:  59  15:15:23   -9.711020     2.3e-02
iter:  60  15:15:23   -9.711026     6.6e-03
iter:  61  15:15:23   -9.711024     1.1e-02
iter:  62  15:15:24   -9.711013     3.5e-02
iter:  63  15:15:24   -9.710969     1.6e-01
iter:  64  15:15:25   -9.711016     3.3e-02
iter:  65  15:15:25   -9.711024     7.7e-03
iter:  66  15:15:25   -9.711018     2.1e-02
iter:  67  15:15:26   -9.710919     3.1e-01
iter:  68  15:15:26   -9.711015     2.4e-02
iter:  69  15:15:27   -9.711019     1.3e-02
iter:  70  15:15:27   -9.711005     4.3e-02
iter:  71  15:15:27   -9.710926     2.6e-01
iter:  72  15:15:28   -9.710940     1.6e-01
iter:  73  15:15:28   -9.710926     1.3e-01
iter:  74  15:15:29   -9.710893     1.7e-01
iter:  75  15:15:29   -9.710529     7.9e-01
iter:  76  15:15:30   -9.709268     3.0e+00
iter:  77  15:15:30   -9.709487     1.4e+00
iter:  78  15:15:30   -9.709291     9.9e-01
iter:  79  15:15:31   -9.679108     9.0e+01
iter:  80  15:15:31   -9.707750     5.0e+00
iter:  81  15:15:32   -9.707497     7.2e+00
iter:  82  15:15:32   -9.709748     1.3e+00
iter:  83  15:15:33   -9.708543     4.2e+00
iter:  84  15:15:33   -9.708029     5.5e+00
iter:  85  15:15:33   -9.707403     6.8e+00
iter:  86  15:15:34   -9.696058     3.7e+01
iter:  87  15:15:34   -9.709257     1.4e+00
iter:  88  15:15:35   -9.709289     2.1e+00
iter:  89  15:15:35   -9.706142     1.1e+01
iter:  90  15:15:36   -9.708251     5.3e+00
iter:  91  15:15:36   -9.709986     9.9e-01
iter:  92  15:15:36   -9.709986     1.2e+00
iter:  93  15:15:37   -9.708974     3.6e+00
iter:  94  15:15:37   -9.708832     2.6e+00
iter:  95  15:15:38   -9.709702     8.8e-01
iter:  96  15:15:38   -9.708667     4.3e+00
iter:  97  15:15:38   -9.704222     1.5e+01
iter:  98  15:15:39   -9.709628     9.9e-01
iter:  99  15:15:39   -9.709909     7.5e-01
iter: 100  15:15:40   -9.709651     1.5e+00
iter: 101  15:15:40   -9.695110     4.4e+01
iter: 102  15:15:41   -9.709190     2.7e+00
iter: 103  15:15:41   -9.710157     2.5e-01
iter: 104  15:15:41   -9.708959     3.5e+00
iter: 105  15:15:42   -9.709069     3.0e+00
iter: 106  15:15:42   -9.687935     6.4e+01
iter: 107  15:15:43   -9.709758     6.4e-01
iter: 108  15:15:43   -9.710021     9.7e-02
iter: 109  15:15:43   -9.709797     8.3e-01
iter: 110  15:15:44   -9.709358     1.5e+00
iter: 111  15:15:44   -9.705727     1.1e+01
iter: 112  15:15:45   -9.709756     1.2e-01
iter: 113  15:15:45   -9.709839     2.3e-01
iter: 114  15:15:46   -9.709606     8.4e-01
iter: 115  15:15:47   -9.706561     9.5e+00
iter: 116  15:15:47   -9.709673     2.4e-01
iter: 117  15:15:48   -9.709795     2.2e-02
iter: 118  15:15:48   -9.709728     3.0e-01
iter: 119  15:15:49   -9.709680     3.7e-01
iter: 120  15:15:49   -9.708868     2.3e+00
iter: 121  15:15:50   -9.709708     2.1e-02
iter: 122  15:15:50   -9.709736     6.3e-02
iter: 123  15:15:51   -9.709695     2.9e-01
iter: 124  15:15:51   -9.709517     7.6e-01
iter: 125  15:15:51   -9.709527     4.8e-01
iter: 126  15:15:52   -9.709719     3.1e-02
iter: 127  15:15:52   -9.709725     1.1e-01
iter: 128  15:15:53   -9.709716     1.7e-01
iter: 129  15:15:53   -9.708898     2.3e+00
iter: 130  15:15:54   -9.709715     3.4e-02
iter: 131  15:15:54   -9.709734     3.1e-02
iter: 132  15:15:54   -9.709693     1.7e-01
iter: 133  15:15:55   -9.709203     1.7e+00
iter: 134  15:15:55   -9.709691     1.7e-01
iter: 135  15:15:56   -9.709736     6.2e-02
iter: 136  15:15:56   -9.709694     1.8e-01
iter: 137  15:15:56   -9.709424     9.4e-01
iter: 138  15:15:57   -9.709701     1.1e-01
iter: 139  15:15:57   -9.709740     1.2e-02
iter: 140  15:15:58   -9.709730     4.1e-02
iter: 141  15:15:58   -9.709706     9.5e-02
iter: 142  15:15:58   -9.709199     1.4e+00
iter: 143  15:15:59   -9.709703     1.9e-02
iter: 144  15:15:59   -9.709720     4.1e-03
iter: 145  15:16:00   -9.709721     4.5e-02
iter: 146  15:16:00   -9.709506     6.9e-01
iter: 147  15:16:01   -9.709719     4.3e-02
iter: 148  15:16:01   -9.709734     1.0e-03
iter: 149  15:16:02   -9.709720     3.9e-02
iter: 150  15:16:02   -9.709715     4.5e-02
iter: 151  15:16:02   -9.709563     4.6e-01
iter: 152  15:16:03   -9.709717     3.8e-03
iter: 153  15:16:04   -9.709720     2.6e-03
iter: 154  15:16:04   -9.709690     9.0e-02
iter: 155  15:16:04   -9.709581     3.8e-01
iter: 156  15:16:05   -9.709717     1.6e-02
iter: 157  15:16:05   -9.709722     1.5e-02
iter: 158  15:16:06   -9.709718     3.2e-02
iter: 159  15:16:06   -9.709519     5.8e-01
iter: 160  15:16:06   -9.709718     2.3e-02
iter: 161  15:16:07   -9.709727     3.6e-04

Unoccupied orbitals converged after 161 iterations

Converged after 22 iterations.

Dipole moment: (0.000000, -0.000054, 0.306248) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.489111)
   1 H  ( 0.000000,  0.000000, -0.008616)
   2 H  ( 0.000000,  0.000000, -0.008590)
   3 H  ( 0.000000,  0.000000, -0.008590)

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

Kinetic:        +20.659801
Potential:      -21.018027
External:        +0.000000
XC:             -15.465161
Entropy (-ST):   +0.000000
Local:           +0.242275
SIC:             +0.000000
--------------------------
Free energy:    -15.581111
Extrapolated:   -15.581111

Spin contamination: 0.012262 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.34165    1.00000    -26.72858    1.00000
    1    -15.21004    1.00000    -15.79883    1.00000
    2    -15.20807    1.00000    -15.79831    1.00000
    3     -8.82498    0.00000    -13.07190    1.00000
    4     -1.43814    0.00000     -2.53120    1.00000
    5      0.09233    0.00000     -0.93807    0.00000
    6      0.09272    0.00000     -0.93807    0.00000
    7      0.32443    0.00000     -0.54022    0.00000
    8      0.46820    0.00000     -0.05867    0.00000
    9      0.63921    0.00000      0.05220    0.00000
   10      0.66465    0.00000      0.06252    0.00000
   11      0.71609    0.00000      0.25066    0.00000
   12      0.75915    0.00000      0.25916    0.00000
   13      0.76444    0.00000      0.31469    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.024     0.024   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.329     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.195     0.195   0.1% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.103     0.004   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.017     0.017   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.018     0.018   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 1.009     1.009   0.6% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 139.058     0.210   0.1% |
 Apply hamiltonian:                          0.160     0.160   0.1% |
 Density:                                    0.026     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.022     0.022   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 137.521     3.769   2.4% ||
  Get Search Direction:                     36.789    36.789  23.4% |--------|
  Gradient unoccupied orbitals:             36.054     5.862   3.7% ||
   Apply hamiltonian:                       27.377    27.377  17.4% |------|
   Orthonormalize:                           2.815     0.054   0.0% |
    calc_s_matrix:                           0.471     0.471   0.3% |
    inverse-cholesky:                        0.346     0.346   0.2% |
    projections:                             0.035     0.035   0.0% |
    rotate_psi_s:                            1.909     1.909   1.2% |
  Inner loop:                               60.487     1.467   0.9% |
   Energy and gradients:                     7.304     0.161   0.1% |
    Unitary gradients:                       0.321     0.321   0.2% |
    e/g grid calculations:                   6.823     0.131   0.1% |
     Apply hamiltonian:                      6.691     6.691   4.3% |-|
   Unitary matrix:                           0.028     0.028   0.0% |
   Update Kohn-Sham energy:                 51.688     0.002   0.0% |
    Density:                                 1.157     0.001   0.0% |
     Atomic density matrices:                0.137     0.137   0.1% |
     Mix:                                    0.866     0.866   0.6% |
     Multipole moments:                      0.011     0.011   0.0% |
     Pseudo density:                         0.143     0.142   0.1% |
      Symmetrize density:                    0.001     0.001   0.0% |
    Hamiltonian:                            50.528     0.052   0.0% |
     Atomic:                                 0.009     0.009   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.015     0.015   0.0% |
     Communicate:                            3.927     3.927   2.5% ||
     Hartree integrate/restrict:             0.733     0.733   0.5% |
     New Kinetic Energy:                     0.363     0.363   0.2% |
     Poisson:                                3.993     0.181   0.1% |
      Communicate from 1D:                   0.858     0.858   0.5% |
      Communicate from 2D:                   0.707     0.707   0.4% |
      Communicate to 1D:                     0.713     0.713   0.5% |
      Communicate to 2D:                     0.802     0.802   0.5% |
      FFT 1D:                                0.257     0.257   0.2% |
      FFT 2D:                                0.476     0.476   0.3% |
     XC 3D grid:                            41.348    41.348  26.3% |----------|
     vbar:                                   0.088     0.088   0.1% |
  Orthonormalize:                            0.422     0.008   0.0% |
   calc_s_matrix:                            0.066     0.066   0.0% |
   inverse-cholesky:                         0.080     0.080   0.1% |
   projections:                              0.005     0.005   0.0% |
   rotate_psi_s:                             0.263     0.263   0.2% |
 Hamiltonian:                                1.122     0.001   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.090     0.090   0.1% |
  Hartree integrate/restrict:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.008     0.008   0.0% |
  Poisson:                                   0.091     0.005   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.018     0.018   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.914     0.914   0.6% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.018     0.000   0.0% |
  Orthonormalize:                            0.018     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      17.013    17.013  10.8% |---|
-------------------------------------------------------------------
Total:                                               157.426 100.0%

Memory usage: 472.45 MiB
Date: Mon Oct  2 15:16:10 2023
