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

User:   aes38@compute-59
Date:   Mon Oct  2 15:13:52 2023
Arch:   x86_64
Pid:    2167051
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/thirdext
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/thirdext/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: 181.70 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: 239.77 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 15:14:14   -14.186735  -0.51  -4.35c   -2.0000           5
iter:   2 15:14:22   -14.196755  -1.26  -4.55c   -2.0000           6
iter:   3 15:14:26   -14.196629  -0.60  -4.32c   -2.0000           3
iter:   4 15:14:31   -14.197350c -0.94  -4.57c   -2.0000           3
iter:   5 15:14:35   -14.197672c -1.31  -4.49c   -2.0000           3
iter:   6 15:14:40   -14.197871c -1.87  -4.43c   -2.0000           3
iter:   7 15:14:45   -14.197822c -1.24  -4.14c   -2.0000           3
iter:   8 15:14:49   -14.197799c -1.12  -4.31c   -2.0000           3
iter:   9 15:14:51   -14.198015c -2.07  -3.94    -2.0000           1
iter:  10 15:14:52   -14.198031c -2.36  -3.83    -2.0000           1
iter:  11 15:14:55   -14.198014c -2.17  -4.40c   -2.0000           2
iter:  12 15:14:59   -14.197839c -1.21  -4.45c   -2.0000           2
iter:  13 15:15:00   -14.198033c -2.81  -4.13c   -2.0000           1
iter:  14 15:15:02   -14.198042c -3.34  -4.52c   -2.0000           1
iter:  15 15:15:04   -14.198041c -3.05  -4.22c   -2.0000           1
iter:  16 15:15:05   -14.198032c -2.51  -4.28c   -2.0000           1
iter:  17 15:15:07   -14.198040c -3.52  -4.72c   -2.0000           1
iter:  18 15:15:09   -14.198041c -3.66  -4.74c   -2.0000           1
iter:  19 15:15:11   -14.198042c -3.54  -4.69c   -2.0000           1
iter:  20 15:15:12   -14.198043c -3.67  -4.73c   -2.0000           1
iter:  21 15:15:14   -14.198044c -4.01  -4.97c   -2.0000           1
iter:  22 15:15:16   -14.198043c -4.13  -5.01c   -2.0000           1
iter:  23 15:15:18   -14.198043c -4.10  -5.04c   -2.0000           1
iter:  24 15:15:20   -14.198042c -4.23  -5.23c   -2.0000           1
iter:  25 15:15:21   -14.198043c -4.28  -5.29c   -2.0000           1
iter:  26 15:15:23   -14.198043c -4.31  -5.29c   -2.0000           1
iter:  27 15:15:25   -14.198043c -4.37  -5.39c   -2.0000           1
iter:  28 15:15:27   -14.198043c -4.43  -5.56c   -2.0000           1
iter:  29 15:15:29   -14.198043c -4.32  -5.53c   -2.0000           1
iter:  30 15:15:30   -14.198042c -4.37  -5.56c   -2.0000           1
iter:  31 15:15:32   -14.198043c -4.46  -5.58c   -2.0000           1
iter:  32 15:15:34   -14.198043c -4.54  -5.67c   -2.0000           1
iter:  33 15:15:36   -14.198043c -4.58  -5.77c   -2.0000           1
iter:  34 15:15:37   -14.198042c -4.48  -5.69c   -2.0000           1
iter:  35 15:15:39   -14.198042c -4.36  -5.65c   -2.0000           1
iter:  36 15:15:41   -14.198042c -4.39  -5.69c   -2.0000           1
iter:  37 15:15:42   -14.198042c -4.46  -5.73c   -2.0000           1
iter:  38 15:15:44   -14.198042c -4.52  -5.80c   -2.0000           1
iter:  39 15:15:46   -14.198042c -4.49  -5.71c   -2.0000           1
iter:  40 15:15:48   -14.198042c -4.54  -5.75c   -2.0000           1
iter:  41 15:15:49   -14.198042c -4.73  -5.92c   -2.0000           1
iter:  42 15:15:51   -14.198042c -4.77  -5.93c   -2.0000           1
iter:  43 15:15:53   -14.198042c -4.90  -6.02c   -2.0000           1
iter:  44 15:15:54   -14.198042c -4.89  -5.94c   -2.0000           1
iter:  45 15:15:56   -14.198042c -5.13  -6.11c   -2.0000           1
iter:  46 15:15:58   -14.198042c -5.15  -6.11c   -2.0000           1
iter:  47 15:16:00   -14.198042c -5.09  -6.08c   -2.0000           1
iter:  48 15:16:01   -14.198042c -4.92  -6.01c   -2.0000           1
iter:  49 15:16:03   -14.198042c -4.90  -6.01c   -2.0000           1
iter:  50 15:16:05   -14.198042c -5.15  -6.14c   -2.0000           1
iter:  51 15:16:07   -14.198042c -5.38  -6.27c   -2.0000           1
iter:  52 15:16:08   -14.198042c -5.13  -6.02c   -2.0000           1
iter:  53 15:16:10   -14.198042c -5.16  -6.19c   -2.0000           1
iter:  54 15:16:12   -14.198042c -5.00  -6.05c   -2.0000           1
iter:  55 15:16:13   -14.198042c -5.12  -6.24c   -2.0000           1
iter:  56 15:16:15   -14.198042c -5.38  -6.27c   -2.0000           1
iter:  57 15:16:17   -14.198042c -5.64  -6.42c   -2.0000           1
iter:  58 15:16:19   -14.198042c -5.46  -6.14c   -2.0000           1
iter:  59 15:16:20   -14.198042c -5.60  -6.39c   -2.0000           1
iter:  60 15:16:22   -14.198042c -5.26  -5.98c   -2.0000           1
iter:  61 15:16:24   -14.198042c -5.11  -6.01c   -2.0000           1
iter:  62 15:16:26   -14.198042c -5.28  -6.02c   -2.0000           1
iter:  63 15:16:28   -14.198042c -5.23  -5.89c   -2.0000           1
iter:  64 15:16:29   -14.198042c -5.29  -5.95c   -2.0000           1
iter:  65 15:16:31   -14.198042c -5.25  -5.86c   -2.0000           1
iter:  66 15:16:33   -14.198042c -5.07  -5.74c   -2.0000           1
iter:  67 15:16:35   -14.198042c -4.70  -5.42c   -2.0000           1
iter:  68 15:16:36   -14.198042c -4.86  -5.72c   -2.0000           1
iter:  69 15:16:38   -14.198042c -4.71  -5.30c   -2.0000           1
iter:  70 15:16:40   -14.198042c -4.28  -5.03c   -2.0000           1
iter:  71 15:16:45   -14.198040c -3.68  -3.55    -2.0000           4
iter:  72 15:16:47   -14.198042c -4.32  -4.89c   -2.0000           1
iter:  73 15:16:49   -14.198042c -4.41  -4.51c   -2.0000           1
iter:  74 15:16:55   -14.198024c -2.63  -3.16    -2.0000           4
iter:  75 15:17:02   -14.198042c -4.19  -2.95    -2.0000           5
iter:  76 15:17:03   -14.198042c -4.38  -4.62c   -2.0000           1
iter:  77 15:17:09   -14.198040c -3.69  -3.49    -2.0000           4
iter:  78 15:17:11   -14.198042c -4.76  -4.45c   -2.0000           1
iter:  79 15:17:18   -14.198030c -2.91  -3.88    -2.0000           5
iter:  80 15:17:23   -14.198042c -4.22  -3.29    -2.0000           4
iter:  81 15:17:25   -14.198041c -3.79  -4.47c   -2.0000           1
iter:  82 15:17:32   -14.198039c -3.60  -3.15    -2.0000           5
iter:  83 15:17:34   -14.198042c -4.60  -4.52c   -2.0000           1
iter:  84 15:17:41   -14.198038c -3.36  -4.23c   -2.0000           5
iter:  85 15:17:48   -14.198042c -4.03  -4.17c   -2.0000           5
iter:  86 15:17:50   -14.198041c -3.57  -4.52c   -2.0000           1
iter:  87 15:17:52   -14.198041c -4.17  -4.82c   -2.0000           1
iter:  88 15:17:57   -14.198037c -3.22  -3.28    -2.0000           4
iter:  89 15:18:00   -14.198042c -4.05  -4.29c   -2.0000           2
iter:  90 15:18:07   -14.198038c -3.12  -3.90    -2.0000           5
iter:  91 15:18:14   -14.198042c -4.01  -3.72    -2.0000           5
iter:  92 15:18:16   -14.198041c -3.75  -4.51c   -2.0000           1
iter:  93 15:18:23   -14.198041c -4.02  -3.86    -2.0000           5
iter:  94 15:18:25   -14.198042c -4.09  -4.85c   -2.0000           1
iter:  95 15:18:27   -14.198042c -4.16  -4.59c   -2.0000           1
iter:  96 15:18:34   -14.198039c -3.51  -3.98    -2.0000           5
iter:  97 15:18:42   -14.198042c -4.21  -4.08c   -2.0000           5
iter:  98 15:18:43   -14.198041c -3.72  -4.40c   -2.0000           1
iter:  99 15:18:50   -14.198039c -3.65  -4.26c   -2.0000           5
iter: 100 15:18:52   -14.198041c -4.48  -4.56c   -2.0000           1
iter: 101 15:18:59   -14.198041c -3.88  -4.32c   -2.0000           5
iter: 102 15:19:06   -14.198042c -4.15  -3.67    -2.0000           4
iter: 103 15:19:07   -14.198040c -3.62  -4.39c   -2.0000           1
iter: 104 15:19:13   -14.198041c -3.97  -2.81    -2.0000           4
iter: 105 15:19:15   -14.198041c -3.50  -4.71c   -2.0000           1
iter: 106 15:19:16   -14.198042c -4.22  -4.84c   -2.0000           1
iter: 107 15:19:22   -14.198041c -3.60  -3.36    -2.0000           4
iter: 108 15:19:25   -14.198042c -4.51  -4.48c   -2.0000           2
iter: 109 15:19:32   -14.198040c -3.64  -3.95    -2.0000           5
iter: 110 15:19:34   -14.198042c -4.83  -4.52c   -2.0000           1
iter: 111 15:19:41   -14.198042c -3.97  -4.11c   -2.0000           5
iter: 112 15:19:43   -14.198042c -4.85  -4.52c   -2.0000           1
iter: 113 15:19:50   -14.198038c -3.45  -4.20c   -2.0000           5
iter: 114 15:19:55   -14.198042c -4.35  -3.67    -2.0000           4
iter: 115 15:19:57   -14.198041c -3.69  -4.38c   -2.0000           1
iter: 116 15:20:03   -14.198042c -4.49  -3.47    -2.0000           4
iter: 117 15:20:05   -14.198041c -3.73  -4.69c   -2.0000           1
iter: 118 15:20:12   -14.198041c -3.93  -4.14c   -2.0000           5
iter: 119 15:20:13   -14.198042c -4.71  -4.77c   -2.0000           1
iter: 120 15:20:15   -14.198042c -4.43  -4.60c   -2.0000           1
iter: 121 15:20:21   -14.198042c -4.55  -3.62    -2.0000           4
iter: 122 15:20:23   -14.198042c -5.19  -4.81c   -2.0000           1
iter: 123 15:20:30   -14.198040c -3.76  -3.91    -2.0000           5
iter: 124 15:20:31   -14.198041c -4.15  -4.44c   -2.0000           1
iter: 125 15:20:37   -14.198042c -4.24  -3.50    -2.0000           4
iter: 126 15:20:40   -14.198042c -5.08  -4.50c   -2.0000           2
iter: 127 15:20:45   -14.198041c -4.03  -4.03c   -2.0000           3
iter: 128 15:20:51   -14.198042c -4.96  -3.96    -2.0000           4
iter: 129 15:20:53   -14.198042c -4.13  -4.80c   -2.0000           1
iter: 130 15:20:55   -14.198042c -5.43  -5.22c   -2.0000           1
iter: 131 15:20:56   -14.198042c -5.38  -5.34c   -2.0000           1
iter: 132 15:20:58   -14.198042c -4.77  -5.00c   -2.0000           1
iter: 133 15:21:05   -14.198042c -4.43  -3.82    -2.0000           5
iter: 134 15:21:07   -14.198042c -5.00  -5.03c   -2.0000           1
iter: 135 15:21:11   -14.198042c -4.49  -4.07c   -2.0000           3
iter: 136 15:21:14   -14.198042c -4.34  -4.66c   -2.0000           1
iter: 137 15:21:16   -14.198042c -4.59  -4.49c   -2.0000           1
iter: 138 15:21:17   -14.198042c -4.99  -5.43c   -2.0000           1
iter: 139 15:21:23   -14.198042c -4.37  -3.93    -2.0000           4
iter: 140 15:21:25   -14.198041c -3.92  -4.68c   -2.0000           1
iter: 141 15:21:27   -14.198042c -4.43  -5.22c   -2.0000           1
iter: 142 15:21:28   -14.198042c -4.96  -5.31c   -2.0000           1
iter: 143 15:21:30   -14.198042c -4.82  -5.12c   -2.0000           1
iter: 144 15:21:32   -14.198041c -4.23  -4.97c   -2.0000           1
iter: 145 15:21:34   -14.198042c -4.85  -5.64c   -2.0000           1
iter: 146 15:21:35   -14.198042c -5.26  -5.83c   -2.0000           1
iter: 147 15:21:37   -14.198042c -5.22  -5.40c   -2.0000           1
iter: 148 15:21:39   -14.198042c -4.79  -5.27c   -2.0000           1
iter: 149 15:21:41   -14.198042c -4.93  -5.41c   -2.0000           1
iter: 150 15:21:43   -14.198042c -4.94  -5.24c   -2.0000           1
iter: 151 15:21:45   -14.198042c -4.93  -5.22c   -2.0000           1
iter: 152 15:21:46   -14.198042c -5.16  -5.31c   -2.0000           1
iter: 153 15:21:48   -14.198042c -5.16  -5.53c   -2.0000           1
iter: 154 15:21:50   -14.198042c -5.51  -5.83c   -2.0000           1
iter: 155 15:21:51   -14.198042c -5.47  -5.76c   -2.0000           1
iter: 156 15:21:53   -14.198042c -5.15  -5.61c   -2.0000           1
iter: 157 15:21:55   -14.198042c -5.14  -5.67c   -2.0000           1
iter: 158 15:21:57   -14.198042c -5.02  -5.52c   -2.0000           1
iter: 159 15:21:58   -14.198042c -5.01  -5.68c   -2.0000           1
iter: 160 15:22:00   -14.198042c -4.80  -5.59c   -2.0000           1
iter: 161 15:22:02   -14.198042c -4.83  -5.64c   -2.0000           1
iter: 162 15:22:03   -14.198041c -4.43  -5.38c   -2.0000           1
iter: 163 15:22:05   -14.198041c -4.73  -5.84c   -2.0000           1
iter: 164 15:22:07   -14.198041c -4.59  -5.58c   -2.0000           1
iter: 165 15:22:09   -14.198041c -4.44  -5.58c   -2.0000           1
iter: 166 15:22:10   -14.198041c -4.63  -5.86c   -2.0000           1
iter: 167 15:22:12   -14.198040c -3.89  -5.25c   -2.0000           1
iter: 168 15:22:14   -14.198041c -4.67  -5.63c   -2.0000           1
iter: 169 15:22:16   -14.198041c -4.87  -5.80c   -2.0000           1
iter: 170 15:22:19   -14.198040c -4.32  -5.35c   -2.0000           1
iter: 171 15:22:20   -14.198040c -4.36  -5.58c   -2.0000           1
iter: 172 15:22:22   -14.198040c -3.99  -5.17c   -2.0000           1
iter: 173 15:22:24   -14.198041c -4.42  -5.83c   -2.0000           1
iter: 174 15:22:30   -14.198040c -4.20  -3.75    -2.0000           4
iter: 175 15:22:32   -14.198041c -4.42  -5.38c   -2.0000           1
iter: 176 15:22:34   -14.198041c -4.85  -5.45c   -2.0000           1
iter: 177 15:22:35   -14.198041c -4.85  -5.26c   -2.0000           1
iter: 178 15:22:37   -14.198041c -5.00  -5.45c   -2.0000           1
iter: 179 15:22:39   -14.198041c -4.97  -5.49c   -2.0000           1
iter: 180 15:22:40   -14.198041c -4.68  -5.32c   -2.0000           1
iter: 181 15:22:42   -14.198041c -4.89  -5.54c   -2.0000           1
iter: 182 15:22:44   -14.198041c -4.98  -5.48c   -2.0000           1
iter: 183 15:22:46   -14.198041c -5.08  -5.74c   -2.0000           1
iter: 184 15:22:47   -14.198041c -4.77  -5.51c   -2.0000           1
iter: 185 15:22:49   -14.198041c -5.00  -5.71c   -2.0000           1
iter: 186 15:22:51   -14.198041c -4.76  -5.42c   -2.0000           1
iter: 187 15:22:53   -14.198041c -4.64  -5.47c   -2.0000           1
iter: 188 15:22:54   -14.198040c -4.35  -5.27c   -2.0000           1
iter: 189 15:22:56   -14.198041c -4.53  -5.41c   -2.0000           1
iter: 190 15:22:58   -14.198040c -4.24  -4.93c   -2.0000           1
iter: 191 15:23:03   -14.198039c -3.68  -3.22    -2.0000           4
iter: 192 15:23:05   -14.198040c -4.25  -5.00c   -2.0000           1
iter: 193 15:23:07   -14.198041c -4.55  -4.70c   -2.0000           1
iter: 194 15:23:14   -14.198038c -3.52  -3.91    -2.0000           5
iter: 195 15:23:16   -14.198041c -4.67  -4.56c   -2.0000           1
iter: 196 15:23:22   -14.198040c -4.09  -3.07    -2.0000           4
iter: 197 15:23:24   -14.198041c -4.57  -4.93c   -2.0000           1
iter: 198 15:23:26   -14.198041c -4.53  -4.75c   -2.0000           1
iter: 199 15:23:27   -14.198040c -4.60  -4.90c   -2.0000           1
iter: 200 15:23:29   -14.198040c -4.17  -4.69c   -2.0000           1
iter: 201 15:23:36   -14.198039c -3.72  -3.97    -2.0000           5
iter: 202 15:23:38   -14.198040c -3.91  -4.52c   -2.0000           1
iter: 203 15:23:46   -14.198037c -3.34  -3.56    -2.0000           5
iter: 204 15:23:53   -14.198041c -4.34  -3.47    -2.0000           5
iter: 205 15:23:54   -14.198040c -3.95  -4.78c   -2.0000           1
iter: 206 15:23:56   -14.198041c -4.83  -5.09c   -2.0000           1
iter: 207 15:23:58   -14.198040c -4.49  -4.68c   -2.0000           1
iter: 208 15:24:05   -14.198039c -3.70  -4.31c   -2.0000           5
iter: 209 15:24:07   -14.198040c -4.03  -4.50c   -2.0000           1
iter: 210 15:24:14   -14.198031c -2.91  -3.72    -2.0000           5
iter: 211 15:24:21   -14.198041c -4.33  -3.00    -2.0000           5
iter: 212 15:24:22   -14.198040c -3.62  -4.68c   -2.0000           1
iter: 213 15:24:24   -14.198041c -4.61  -4.95c   -2.0000           1
iter: 214 15:24:32   -14.198040c -4.21  -4.12c   -2.0000           5
iter: 215 15:24:34   -14.198041c -4.57  -4.63c   -2.0000           1
iter: 216 15:24:42   -14.198040c -3.86  -4.33c   -2.0000           6
iter: 217 15:24:48   -14.198041c -4.66  -2.83    -2.0000           4
iter: 218 15:24:50   -14.198040c -3.59  -4.32c   -2.0000           1
iter: 219 15:24:57   -14.198040c -4.11  -3.69    -2.0000           5
iter: 220 15:24:58   -14.198040c -4.01  -4.52c   -2.0000           1
iter: 221 15:25:05   -14.198039c -3.80  -2.06    -2.0000           5
iter: 222 15:25:14   -14.198041c -4.27  -4.33c   -2.0000           5
iter: 223 15:25:15   -14.198040c -3.56  -4.88c   -2.0000           1
iter: 224 15:25:17   -14.198041c -5.17  -5.57c   -2.0000           1
iter: 225 15:25:19   -14.198041c -5.52  -5.24c   -2.0000           1
iter: 226 15:25:20   -14.198041c -4.58  -4.75c   -2.0000           1
iter: 227 15:25:27   -14.198040c -4.19  -4.07c   -2.0000           5
iter: 228 15:25:29   -14.198040c -4.66  -4.79c   -2.0000           1
iter: 229 15:25:36   -14.198038c -3.59  -3.97    -2.0000           5
iter: 230 15:25:43   -14.198041c -4.37  -3.23    -2.0000           5
iter: 231 15:25:45   -14.198040c -3.55  -4.86c   -2.0000           1
iter: 232 15:25:47   -14.198041c -5.29  -5.60c   -2.0000           1
iter: 233 15:25:48   -14.198041c -5.80  -5.22c   -2.0000           1
iter: 234 15:25:50   -14.198041c -4.66  -4.64c   -2.0000           1
iter: 235 15:25:57   -14.198040c -4.03  -4.33c   -2.0000           5
iter: 236 15:25:59   -14.198040c -4.52  -4.45c   -2.0000           1
iter: 237 15:26:06   -14.198020c -2.73  -3.74    -2.0000           5
iter: 238 15:26:13   -14.198041c -4.18  -3.83    -2.0000           5
iter: 239 15:26:15   -14.198038c -3.21  -4.66c   -2.0000           1
iter: 240 15:26:16   -14.198041c -4.84  -5.24c   -2.0000           1
iter: 241 15:26:18   -14.198041c -5.29  -4.85c   -2.0000           1
iter: 242 15:26:25   -14.198040c -4.07  -4.12c   -2.0000           5
iter: 243 15:26:27   -14.198041c -4.72  -4.37c   -2.0000           1
iter: 244 15:26:34   -14.198035c -3.11  -3.90    -2.0000           5
iter: 245 15:26:42   -14.198040c -3.65  -4.15c   -2.0000           5
iter: 246 15:26:44   -14.198032c -2.50  -4.34c   -2.0000           1
iter: 247 15:26:46   -14.198041c -4.38  -4.96c   -2.0000           1
iter: 248 15:26:47   -14.198041c -5.36  -4.76c   -2.0000           1
iter: 249 15:26:54   -14.198040c -4.26  -4.11c   -2.0000           5
iter: 250 15:27:00   -14.198041c -4.41  -3.50    -2.0000           4
iter: 251 15:27:07   -14.198038c -3.21  -3.86    -2.0000           5
iter: 252 15:27:10   -14.198040c -3.56  -4.28c   -2.0000           2
iter: 253 15:27:17   -14.198039c -3.22  -4.23c   -2.0000           5
iter: 254 15:27:24   -14.198041c -3.80  -3.75    -2.0000           5
iter: 255 15:27:26   -14.198040c -3.32  -4.56c   -2.0000           1
iter: 256 15:27:28   -14.198041c -5.01  -5.33c   -2.0000           1
iter: 257 15:27:29   -14.198041c -5.42  -5.18c   -2.0000           1
iter: 258 15:27:31   -14.198041c -4.67  -4.88c   -2.0000           1
iter: 259 15:27:38   -14.198041c -4.27  -4.24c   -2.0000           5
iter: 260 15:27:40   -14.198041c -4.69  -4.77c   -2.0000           1
iter: 261 15:27:47   -14.198040c -3.42  -4.26c   -2.0000           5
iter: 262 15:27:53   -14.198040c -3.56  -3.35    -2.0000           4
iter: 263 15:27:54   -14.198040c -3.61  -4.55c   -2.0000           1
iter: 264 15:27:56   -14.198041c -5.26  -5.55c   -2.0000           1
iter: 265 15:27:58   -14.198041c -6.12c -5.42c   -2.0000           1

Occupied states converged after 544 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:27:58  -12.287781     7.5e-01
iter:   2  15:27:59  -12.293535     1.7e+00
iter:   3  15:27:59  -12.268805     3.6e+01
iter:   4  15:28:00  -12.293088     4.7e+00
iter:   5  15:28:00  -12.295974     2.8e+00
iter:   6  15:28:00  -12.294119     7.8e+00
iter:   7  15:28:01  -12.295510     2.8e+00
iter:   8  15:28:01  -12.280449     4.4e+01
iter:   9  15:28:02  -12.294941     4.5e+00
iter:  10  15:28:02  -12.296042     1.8e+00
iter:  11  15:28:02  -12.290851     1.6e+01
iter:  12  15:28:03  -12.295577     3.0e+00
iter:  13  15:28:03  -12.296192     1.5e+00
iter:  14  15:28:04  -12.295122     4.5e+00
iter:  15  15:28:04  -12.293604     8.9e+00
iter:  16  15:28:04  -12.295930     2.2e+00
iter:  17  15:28:05  -12.296632     3.5e-01
iter:  18  15:28:05  -12.295883     2.6e+00
iter:  19  15:28:06  -12.296269     1.5e+00
iter:  20  15:28:06  -12.291958     1.4e+01
iter:  21  15:28:06  -12.282683     4.3e+01
iter:  22  15:28:07  -12.296898     4.7e-01
iter:  23  15:28:07  -12.297067     3.0e-02
iter:  24  15:28:08  -12.296362     2.3e+00
iter:  25  15:28:08  -12.296277     2.7e+00
iter:  26  15:28:08  -12.296749     1.6e+00
iter:  27  15:28:09  -12.297286     2.5e-01
iter:  28  15:28:09  -12.297253     4.0e-01
iter:  29  15:28:10  -12.296120     3.4e+00
iter:  30  15:28:10  -12.297175     4.7e-01
iter:  31  15:28:10  -12.297307     2.2e-01
iter:  32  15:28:11  -12.292429     1.5e+01
iter:  33  15:28:11  -12.297247     7.6e-01
iter:  34  15:28:12  -12.297356     5.2e-01
iter:  35  15:28:12  -12.297313     9.7e-01
iter:  36  15:28:12  -12.297376     1.0e+00
iter:  37  15:28:13  -12.297725     1.0e-01
iter:  38  15:28:13  -12.297790     3.7e-02
iter:  39  15:28:14  -12.297779     2.3e-01
iter:  40  15:28:14  -12.291232     2.1e+01
iter:  41  15:28:14  -12.297605     1.1e+00
iter:  42  15:28:15  -12.297948     8.7e-02
iter:  43  15:28:15  -12.297639     1.2e+00
iter:  44  15:28:16  -12.297863     6.7e-01
iter:  45  15:28:16  -12.297550     1.9e+00
iter:  46  15:28:16  -12.298187     5.4e-02
iter:  47  15:28:17  -12.298034     5.8e-01
iter:  48  15:28:17  -12.298118     4.1e-01
iter:  49  15:28:18  -12.296886     4.0e+00
iter:  50  15:28:18  -12.298230     1.9e-01
iter:  51  15:28:18  -12.298301     1.0e-02
iter:  52  15:28:19  -12.298268     1.8e-01
iter:  53  15:28:19  -12.298284     2.2e-01
iter:  54  15:28:20  -12.297360     3.3e+00
iter:  55  15:28:20  -12.298439     1.5e-02
iter:  56  15:28:20  -12.298434     5.9e-02
iter:  57  15:28:21  -12.298403     2.5e-01
iter:  58  15:28:21  -12.298323     5.6e-01
iter:  59  15:28:22  -12.298478     2.0e-01
iter:  60  15:28:22  -12.298553     1.6e-02
iter:  61  15:28:22  -12.298547     7.2e-02
iter:  62  15:28:23  -12.298351     6.5e-01
iter:  63  15:28:23  -12.298565     9.1e-02
iter:  64  15:28:24  -12.298605     3.1e-02
iter:  65  15:28:24  -12.298605     9.5e-02
iter:  66  15:28:24  -12.298022     1.9e+00
iter:  67  15:28:25  -12.298675     6.6e-02
iter:  68  15:28:25  -12.298683     6.9e-02
iter:  69  15:28:26  -12.298657     2.2e-01
iter:  70  15:28:26  -12.297926     2.4e+00
iter:  71  15:28:26  -12.298729     1.1e-01
iter:  72  15:28:27  -12.298775     2.4e-03
iter:  73  15:28:27  -12.298748     1.1e-01
iter:  74  15:28:28  -12.298739     1.9e-01
iter:  75  15:28:28  -12.298396     1.3e+00
iter:  76  15:28:28  -12.298813     1.8e-01
iter:  77  15:28:29  -12.298865     2.3e-02
iter:  78  15:28:29  -12.298848     7.7e-02
iter:  79  15:28:30  -12.298658     6.6e-01
iter:  80  15:28:30  -12.298840     1.6e-01
iter:  81  15:28:30  -12.298909     4.2e-02
iter:  82  15:28:31  -12.298919     5.6e-02
iter:  83  15:28:31  -12.298928     1.5e-01
iter:  84  15:28:32  -12.298973     3.1e-02
iter:  85  15:28:32  -12.298977     1.6e-02
iter:  86  15:28:32  -12.298971     3.7e-02
iter:  87  15:28:33  -12.298748     7.3e-01
iter:  88  15:28:33  -12.298991     2.7e-02
iter:  89  15:28:34  -12.299001     1.8e-02
iter:  90  15:28:34  -12.298996     5.5e-02
iter:  91  15:28:35  -12.299015     3.6e-02
iter:  92  15:28:35  -12.298801     7.4e-01
iter:  93  15:28:35  -12.299044     3.0e-03
iter:  94  15:28:36  -12.299044     3.9e-03
iter:  95  15:28:36  -12.299035     4.0e-02
iter:  96  15:28:37  -12.299007     1.3e-01
iter:  97  15:28:37  -12.299051     1.2e-02
iter:  98  15:28:37  -12.299059     4.2e-03
iter:  99  15:28:38  -12.299058     2.2e-02
iter: 100  15:28:38  -12.299032     1.3e-01
iter: 101  15:28:39  -12.299076     3.7e-03
iter: 102  15:28:39  -12.299078     1.3e-03
iter: 103  15:28:40  -12.299079     8.2e-03
iter: 104  15:28:40  -12.299070     4.8e-02
iter: 105  15:28:40  -12.299088     4.0e-03
iter: 106  15:28:41  -12.299090     1.1e-03
iter: 107  15:28:41  -12.299089     7.8e-03
iter: 108  15:28:42  -12.299085     2.7e-02
iter: 109  15:28:42  -12.299089     2.3e-02
iter: 110  15:28:43  -12.299097     5.7e-04
iter: 111  15:28:43  -12.299096     2.7e-03
iter: 112  15:28:44  -12.299096     4.2e-03
iter: 113  15:28:44  -12.299082     5.0e-02
iter: 114  15:28:45  -12.299098     1.5e-03
iter: 115  15:28:45  -12.299099     7.2e-05

Unoccupied orbitals converged after 115 iterations

Converged after 265 iterations.

Dipole moment: (-0.390584, -0.227707, 0.333779) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.493919)
   1 H  ( 0.000000,  0.000000, -0.006513)
   2 H  ( 0.000000,  0.000000, -0.006459)
   3 H  ( 0.000000,  0.000000, -0.000073)

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

Kinetic:        +18.315250
Potential:      -17.618134
External:        +0.000000
XC:             -15.144890
Entropy (-ST):   +0.000000
Local:           +0.249733
SIC:             +0.000000
--------------------------
Free energy:    -14.198041
Extrapolated:   -14.198041

Spin contamination: 0.020946 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.45276    1.00000    -27.75245    1.00000
    1    -16.39313    1.00000    -16.86062    1.00000
    2    -16.05438    1.00000    -16.73815    1.00000
    3     -9.76111    0.00000    -13.99577    1.00000
    4     -2.07979    0.00000     -2.84470    0.00000
    5     -0.40183    0.00000     -1.55520    1.00000
    6     -0.26759    0.00000     -1.09952    0.00000
    7      0.16168    0.00000     -0.69200    0.00000
    8      0.38483    0.00000     -0.31925    0.00000
    9      0.47893    0.00000     -0.31323    0.00000
   10      0.50776    0.00000     -0.13054    0.00000
   11      0.68073    0.00000     -0.03872    0.00000
   12      0.69767    0.00000      0.14499    0.00000
   13      0.72114    0.00000      0.15182    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:                                 1.259     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:                                0.189     0.189   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.099     0.005   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.015     0.015   0.0% |
  Communicate to 1D:                         0.020     0.020   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:                                 0.948     0.948   0.1% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 890.029     1.451   0.2% |
 Apply hamiltonian:                          0.299     0.299   0.0% |
 Density:                                    0.030     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.024     0.024   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.005     0.005   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 887.056    18.030   2.0% ||
  Get Search Direction:                     93.114    93.114  10.4% |---|
  Gradient unoccupied orbitals:             24.329     4.137   0.5% |
   Apply hamiltonian:                       18.147    18.147   2.0% ||
   Orthonormalize:                           2.045     0.041   0.0% |
    calc_s_matrix:                           0.349     0.349   0.0% |
    inverse-cholesky:                        0.244     0.244   0.0% |
    projections:                             0.028     0.028   0.0% |
    rotate_psi_s:                            1.383     1.383   0.2% |
  Inner loop:                              746.795    17.712   2.0% ||
   Energy and gradients:                    90.374     1.936   0.2% |
    Unitary gradients:                       4.091     4.091   0.5% |
    e/g grid calculations:                  84.346     1.632   0.2% |
     Apply hamiltonian:                     82.714    82.714   9.2% |---|
   Unitary matrix:                           0.301     0.301   0.0% |
   Update Kohn-Sham energy:                638.409     0.026   0.0% |
    Density:                                13.815     0.013   0.0% |
     Atomic density matrices:                1.399     1.399   0.2% |
     Mix:                                   10.565    10.565   1.2% |
     Multipole moments:                      0.090     0.090   0.0% |
     Pseudo density:                         1.748     1.736   0.2% |
      Symmetrize density:                    0.012     0.012   0.0% |
    Hamiltonian:                           624.568     0.658   0.1% |
     Atomic:                                 0.134     0.133   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.186     0.186   0.0% |
     Communicate:                           49.263    49.263   5.5% |-|
     Hartree integrate/restrict:             9.434     9.434   1.1% |
     New Kinetic Energy:                     4.411     4.411   0.5% |
     Poisson:                               49.379     2.337   0.3% |
      Communicate from 1D:                  10.528    10.528   1.2% |
      Communicate from 2D:                   8.909     8.909   1.0% |
      Communicate to 1D:                     8.326     8.326   0.9% |
      Communicate to 2D:                     9.967     9.967   1.1% |
      FFT 1D:                                3.280     3.280   0.4% |
      FFT 2D:                                6.032     6.032   0.7% |
     XC 3D grid:                           509.972   509.972  56.9% |----------------------|
     vbar:                                   1.130     1.130   0.1% |
  Orthonormalize:                            4.788     0.096   0.0% |
   calc_s_matrix:                            0.811     0.811   0.1% |
   inverse-cholesky:                         0.649     0.649   0.1% |
   projections:                              0.070     0.070   0.0% |
   rotate_psi_s:                             3.162     3.162   0.4% |
 Hamiltonian:                                1.173     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:                               0.091     0.091   0.0% |
  Hartree integrate/restrict:                0.018     0.018   0.0% |
  New Kinetic Energy:                        0.008     0.008   0.0% |
  Poisson:                                   0.090     0.004   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.015     0.015   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:                                0.964     0.964   0.1% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.019     0.000   0.0% |
  Orthonormalize:                            0.019     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.012     0.012   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.569     5.569   0.6% |
-------------------------------------------------------------------
Total:                                               896.881 100.0%

Memory usage: 524.97 MiB
Date: Mon Oct  2 15:28:49 2023
