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

User:   aes38@compute-75
Date:   Mon Oct  2 15:12:25 2023
Arch:   x86_64
Pid:    620354
CWD:    /users/home/aes38/Rydberg/new/ammonia/TPSS/secondext
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/secondext/mixed.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: 180.59 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: 237.99 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 15:13:38   -14.104619  -0.52  -4.24c   -0.0000           6
iter:   2 15:13:47   -14.114507  -1.31  -3.95    +0.0000           6
iter:   3 15:13:52   -14.114828  -0.75  -4.11c   +0.0000           3
iter:   4 15:13:56   -14.115384c -0.92  -4.19c   +0.0000           3
iter:   5 15:14:01   -14.114578c -0.30  -4.08c   +0.0000           3
iter:   6 15:14:05   -14.116245c -1.20  -4.25c   -0.0000           3
iter:   7 15:14:10   -14.116497c -1.30  -4.38c   -0.0000           3
iter:   8 15:14:14   -14.116142c -0.75  -4.24c   -0.0000           3
iter:   9 15:14:17   -14.116436c -1.17  -4.25c   -0.0000           2
iter:  10 15:14:20   -14.116617c -1.71  -4.30c   -0.0000           2
iter:  11 15:14:23   -14.116661c -1.78  -4.39c   -0.0000           2
iter:  12 15:14:25   -14.116649c -1.44  -3.65    -0.0000           1
iter:  13 15:14:28   -14.116744c -2.29  -4.77c   -0.0000           2
iter:  14 15:14:30   -14.116755c -2.82  -3.93    -0.0000           1
iter:  15 15:14:32   -14.116743c -2.71  -4.15c   -0.0000           1
iter:  16 15:14:33   -14.116693c -1.90  -3.90    -0.0000           1
iter:  17 15:14:35   -14.116734c -3.16  -4.40c   -0.0000           1
iter:  18 15:14:37   -14.116741c -3.60  -4.66c   -0.0000           1
iter:  19 15:14:39   -14.116745c -3.59  -4.42c   -0.0000           1
iter:  20 15:14:40   -14.116740c -2.96  -4.48c   -0.0000           1
iter:  21 15:14:42   -14.116742c -3.78  -4.82c   -0.0000           1
iter:  22 15:14:44   -14.116740c -3.98  -4.80c   -0.0000           1
iter:  23 15:14:45   -14.116741c -3.95  -4.88c   -0.0000           1
iter:  24 15:14:49   -14.116742c -4.00  -4.26c   -0.0000           2
iter:  25 15:14:50   -14.116743c -4.36  -5.19c   -0.0000           1
iter:  26 15:14:52   -14.116743c -4.44  -5.15c   -0.0000           1
iter:  27 15:14:54   -14.116743c -4.44  -5.25c   -0.0000           1
iter:  28 15:14:55   -14.116742c -4.32  -5.28c   -0.0000           1
iter:  29 15:14:58   -14.116742c -4.32  -4.67c   -0.0000           2
iter:  30 15:15:00   -14.116742c -4.55  -5.35c   -0.0000           1
iter:  31 15:15:02   -14.116742c -4.76  -5.67c   -0.0000           1
iter:  32 15:15:04   -14.116742c -4.76  -5.64c   -0.0000           1
iter:  33 15:15:05   -14.116742c -5.24  -5.92c   -0.0000           1
iter:  34 15:15:07   -14.116742c -5.47  -6.10c   -0.0000           1
iter:  35 15:15:09   -14.116742c -5.26  -6.12c   -0.0000           1
iter:  36 15:15:11   -14.116742c -5.32  -6.09c   -0.0000           1
iter:  37 15:15:12   -14.116742c -5.46  -6.07c   -0.0000           1
iter:  38 15:15:14   -14.116742c -5.24  -5.80c   -0.0000           1
iter:  39 15:15:16   -14.116742c -5.10  -5.69c   -0.0000           1
iter:  40 15:15:17   -14.116742c -4.97  -5.60c   -0.0000           1
iter:  41 15:15:20   -14.116738c -3.27  -4.32c   -0.0000           2
iter:  42 15:15:22   -14.116742c -4.34  -4.76c   -0.0000           1
iter:  43 15:15:25   -14.116742c -4.96  -4.38c   -0.0000           2
iter:  44 15:15:28   -14.116737c -3.26  -4.35c   -0.0000           2
iter:  45 15:15:31   -14.116741c -4.57  -4.42c   -0.0000           2
iter:  46 15:15:39   -14.116740c -3.48  -4.16c   -0.0000           5
iter:  47 15:15:42   -14.116742c -4.62  -4.56c   -0.0000           2
iter:  48 15:15:45   -14.116740c -3.73  -4.44c   -0.0000           2
iter:  49 15:15:47   -14.116741c -4.56  -5.56c   -0.0000           1
iter:  50 15:15:48   -14.116742c -4.86  -5.26c   -0.0000           1
iter:  51 15:15:51   -14.116742c -3.91  -4.33c   -0.0000           2
iter:  52 15:15:59   -14.116740c -3.48  -4.17c   -0.0000           5
iter:  53 15:16:02   -14.116741c -3.61  -4.30c   -0.0000           2
iter:  54 15:16:10   -14.116677c -1.97  -4.38c   -0.0000           6
iter:  55 15:16:19   -14.116740c -3.50  -4.44c   -0.0000           6
iter:  56 15:16:22   -14.116740c -3.52  -4.29c   -0.0000           2
iter:  57 15:16:29   -14.116737c -3.16  -4.01c   -0.0000           5
iter:  58 15:16:34   -14.116740c -3.76  -4.31c   -0.0000           3
iter:  59 15:16:37   -14.116741c -4.14  -4.43c   -0.0000           2
iter:  60 15:16:40   -14.116739c -3.70  -4.41c   -0.0000           2
iter:  61 15:16:47   -14.116738c -3.52  -4.22c   -0.0000           5
iter:  62 15:16:51   -14.116739c -3.37  -4.24c   -0.0000           3
iter:  63 15:16:54   -14.116740c -3.68  -4.36c   -0.0000           2
iter:  64 15:16:57   -14.116740c -3.45  -4.32c   -0.0000           2
iter:  65 15:17:06   -14.116731c -2.94  -4.51c   -0.0000           6
iter:  66 15:17:15   -14.116738c -3.29  -4.53c   -0.0000           6
iter:  67 15:17:22   -14.116724c -2.30  -4.17c   -0.0000           5
iter:  68 15:17:25   -14.116741c -4.27  -4.39c   -0.0000           2
iter:  69 15:17:32   -14.116739c -3.30  -4.24c   -0.0000           5
iter:  70 15:17:37   -14.116741c -3.98  -4.37c   -0.0000           3
iter:  71 15:17:40   -14.116740c -3.88  -4.58c   -0.0000           2
iter:  72 15:17:43   -14.116741c -4.24  -4.82c   -0.0000           2
iter:  73 15:17:46   -14.116741c -4.43  -4.42c   -0.0000           2
iter:  74 15:17:55   -14.116727c -2.62  -4.45c   -0.0000           6
iter:  75 15:18:03   -14.116740c -3.39  -4.41c   -0.0000           6
iter:  76 15:18:10   -14.116722c -2.24  -4.32c   -0.0000           5
iter:  77 15:18:13   -14.116741c -4.63  -4.51c   -0.0000           2
iter:  78 15:18:21   -14.116740c -3.75  -4.35c   -0.0000           5
iter:  79 15:18:24   -14.116741c -4.32  -4.52c   -0.0000           2
iter:  80 15:18:32   -14.116699c -2.11  -4.30c   -0.0000           6
iter:  81 15:18:42   -14.116740c -3.54  -4.30c   -0.0000           6
iter:  82 15:18:45   -14.116735c -2.83  -4.37c   -0.0000           2
iter:  83 15:18:48   -14.116740c -3.91  -4.50c   -0.0000           2
iter:  84 15:18:50   -14.116741c -4.90  -5.25c   -0.0000           1
iter:  85 15:18:53   -14.116741c -4.38  -4.58c   -0.0000           2
iter:  86 15:18:55   -14.116741c -4.69  -5.16c   -0.0000           1
iter:  87 15:18:58   -14.116741c -4.59  -4.81c   -0.0000           2
iter:  88 15:19:01   -14.116741c -4.41  -5.07c   -0.0000           2
iter:  89 15:19:02   -14.116741c -4.47  -4.95c   -0.0000           1
iter:  90 15:19:06   -14.116741c -4.72  -4.64c   -0.0000           2
iter:  91 15:19:13   -14.116731c -2.61  -4.01c   -0.0000           5
iter:  92 15:19:20   -14.116741c -4.12  -4.24c   -0.0000           5
iter:  93 15:19:23   -14.116741c -3.80  -4.24c   -0.0000           2
iter:  94 15:19:32   -14.116634c -1.67  -4.26c   -0.0000           6
iter:  95 15:19:40   -14.116740c -3.78  -4.14c   -0.0000           6
iter:  96 15:19:43   -14.116741c -4.03  -4.41c   -0.0000           2
iter:  97 15:19:51   -14.116732c -2.87  -4.08c   -0.0000           5
iter:  98 15:20:00   -14.116740c -3.85  -4.34c   -0.0000           5
iter:  99 15:20:03   -14.116739c -3.29  -4.33c   -0.0000           2
iter: 100 15:20:06   -14.116740c -3.66  -4.41c   -0.0000           2
iter: 101 15:20:10   -14.116741c -3.74  -4.28c   -0.0000           3
iter: 102 15:20:13   -14.116741c -3.52  -4.32c   -0.0000           2
iter: 103 15:20:22   -14.116677c -2.01  -4.27c   -0.0000           6
iter: 104 15:20:30   -14.116740c -3.31  -4.24c   -0.0000           6
iter: 105 15:20:34   -14.116732c -2.56  -4.29c   -0.0000           2
iter: 106 15:20:37   -14.116741c -4.00  -4.50c   -0.0000           2
iter: 107 15:20:38   -14.116741c -4.76  -5.36c   -0.0000           1
iter: 108 15:20:40   -14.116741c -5.17  -5.51c   -0.0000           1
iter: 109 15:20:45   -14.116740c -4.53  -4.69c   -0.0000           2
iter: 110 15:20:48   -14.116740c -4.24  -4.81c   -0.0000           2
iter: 111 15:20:51   -14.116740c -4.41  -4.61c   -0.0000           2
iter: 112 15:20:58   -14.116737c -3.34  -3.53    -0.0000           5
iter: 113 15:21:05   -14.116741c -3.81  -3.63    -0.0000           5
iter: 114 15:21:13   -14.116741c -3.71  -3.08    -0.0000           5
iter: 115 15:21:14   -14.116741c -4.55  -5.15c   -0.0000           1
iter: 116 15:21:16   -14.116741c -4.96  -4.87c   -0.0000           1
iter: 117 15:21:19   -14.116741c -4.67  -4.69c   -0.0000           2
iter: 118 15:21:22   -14.116741c -4.23  -4.27c   -0.0000           2
iter: 119 15:21:30   -14.116738c -3.08  -4.25c   -0.0000           5
iter: 120 15:21:38   -14.116630c -1.64  -4.23c   -0.0000           6
iter: 121 15:21:47   -14.116740c -3.44  -4.21c   -0.0000           6
iter: 122 15:21:50   -14.116738c -3.03  -4.25c   -0.0000           2
iter: 123 15:21:57   -14.116739c -3.12  -3.95    -0.0000           5
iter: 124 15:22:04   -14.116688c -1.83  -2.82    -0.0000           5
iter: 125 15:22:11   -14.116741c -4.63  -3.66    -0.0000           5
iter: 126 15:22:13   -14.116741c -5.43  -4.84c   -0.0000           1
iter: 127 15:22:16   -14.116741c -5.24  -4.72c   -0.0000           2
iter: 128 15:22:23   -14.116738c -3.44  -3.82    -0.0000           5
iter: 129 15:22:27   -14.116741c -4.93  -4.34c   -0.0000           2
iter: 130 15:22:34   -14.116740c -3.67  -2.78    -0.0000           5
iter: 131 15:22:37   -14.116741c -4.42  -4.30c   -0.0000           2
iter: 132 15:22:44   -14.116736c -3.21  -3.39    -0.0000           5
iter: 133 15:22:51   -14.116740c -3.61  -3.17    -0.0000           5
iter: 134 15:22:54   -14.116740c -3.27  -4.44c   -0.0000           2
iter: 135 15:22:56   -14.116741c -4.48  -5.36c   -0.0000           1
iter: 136 15:22:59   -14.116741c -4.84  -4.52c   -0.0000           2
iter: 137 15:23:01   -14.116741c -4.66  -5.23c   -0.0000           1
iter: 138 15:23:04   -14.116741c -4.54  -4.77c   -0.0000           2
iter: 139 15:23:06   -14.116741c -4.33  -4.92c   -0.0000           1
iter: 140 15:23:07   -14.116741c -5.52  -5.76c   -0.0000           1
iter: 141 15:23:09   -14.116741c -5.41  -5.51c   -0.0000           1
iter: 142 15:23:12   -14.116740c -3.87  -4.66c   -0.0000           2
iter: 143 15:23:14   -14.116741c -4.21  -5.60c   -0.0000           1
iter: 144 15:23:17   -14.116741c -4.51  -4.71c   -0.0000           2
iter: 145 15:23:20   -14.116741c -4.56  -4.73c   -0.0000           2
iter: 146 15:23:23   -14.116740c -4.22  -4.52c   -0.0000           2
iter: 147 15:23:32   -14.116659c -1.88  -3.81    -0.0000           6
iter: 148 15:23:41   -14.116739c -3.54  -3.88    -0.0000           6
iter: 149 15:23:45   -14.116737c -2.90  -4.43c   -0.0000           2
iter: 150 15:23:48   -14.116740c -4.04  -4.56c   -0.0000           2
iter: 151 15:23:55   -14.116740c -3.83  -4.15c   -0.0000           5
iter: 152 15:23:58   -14.116740c -3.85  -4.42c   -0.0000           2
iter: 153 15:24:05   -14.116739c -3.66  -3.73    -0.0000           5
iter: 154 15:24:08   -14.116741c -4.12  -4.46c   -0.0000           2
iter: 155 15:24:15   -14.116739c -3.50  -3.31    -0.0000           5
iter: 156 15:24:20   -14.116741c -4.14  -4.64c   -0.0000           3
iter: 157 15:24:27   -14.116740c -3.93  -4.11c   -0.0000           5
iter: 158 15:24:30   -14.116741c -4.75  -4.50c   -0.0000           2
iter: 159 15:24:37   -14.116740c -3.99  -3.44    -0.0000           5
iter: 160 15:24:41   -14.116740c -4.17  -4.42c   -0.0000           2
iter: 161 15:24:48   -14.116740c -3.93  -3.96    -0.0000           5
iter: 162 15:24:51   -14.116741c -4.88  -4.62c   -0.0000           2
iter: 163 15:24:54   -14.116741c -4.94  -4.54c   -0.0000           2
iter: 164 15:24:57   -14.116741c -4.87  -4.57c   -0.0000           2
iter: 165 15:25:00   -14.116741c -4.97  -4.67c   -0.0000           2
iter: 166 15:25:03   -14.116741c -4.94  -4.79c   -0.0000           2
iter: 167 15:25:05   -14.116740c -4.66  -4.86c   -0.0000           1
iter: 168 15:25:07   -14.116741c -4.60  -4.62c   -0.0000           1
iter: 169 15:25:08   -14.116741c -4.23  -4.72c   -0.0000           1
iter: 170 15:25:10   -14.116741c -4.94  -5.35c   -0.0000           1
iter: 171 15:25:12   -14.116741c -5.87  -5.47c   -0.0000           1
iter: 172 15:25:14   -14.116741c -6.04c -6.13c   -0.0000           1

Occupied states converged after 473 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:25:14  -11.961661     9.2e-01
iter:   2  15:25:15  -11.979196     1.7e+00
iter:   3  15:25:15  -11.956449     3.1e+01
iter:   4  15:25:15  -11.981436     3.3e+00
iter:   5  15:25:16  -11.984782     9.1e-01
iter:   6  15:25:16  -11.984089     1.1e+00
iter:   7  15:25:17  -11.982546     2.7e+00
iter:   8  15:25:17  -11.961140     5.5e+01
iter:   9  15:25:17  -11.979393     8.7e+00
iter:  10  15:25:18  -11.982494     1.5e+00
iter:  11  15:25:18  -11.983301     5.3e-01
iter:  12  15:25:19  -11.981011     6.7e+00
iter:  13  15:25:19  -11.982921     2.1e+00
iter:  14  15:25:20  -11.983379     6.2e-01
iter:  15  15:25:20  -11.983094     1.0e+00
iter:  16  15:25:21  -11.975328     2.4e+01
iter:  17  15:25:21  -11.982997     8.3e-01
iter:  18  15:25:21  -11.983399     1.2e-01
iter:  19  15:25:22  -11.983405     2.3e-01
iter:  20  15:25:22  -11.982939     9.9e-01
iter:  21  15:25:23  -11.972836     2.2e+01
iter:  22  15:25:23  -11.983026     1.2e-01
iter:  23  15:25:23  -11.983048     1.5e-01
iter:  24  15:25:24  -11.982711     8.2e-01
iter:  25  15:25:24  -11.981613     3.5e+00
iter:  26  15:25:25  -11.982854     2.4e-01
iter:  27  15:25:25  -11.982957     1.2e-01
iter:  28  15:25:25  -11.982849     4.8e-01
iter:  29  15:25:26  -11.982923     4.1e-01
iter:  30  15:25:26  -11.980710     6.0e+00
iter:  31  15:25:27  -11.982972     2.6e-01
iter:  32  15:25:27  -11.983066     3.1e-02
iter:  33  15:25:28  -11.982875     3.8e-01
iter:  34  15:25:28  -11.982580     8.6e-01
iter:  35  15:25:28  -11.981874     2.3e+00
iter:  36  15:25:29  -11.982688     6.0e-02
iter:  37  15:25:29  -11.982757     8.1e-02
iter:  38  15:25:30  -11.982777     2.5e-01
iter:  39  15:25:30  -11.982443     1.4e+00
iter:  40  15:25:30  -11.982883     2.0e-01
iter:  41  15:25:31  -11.982929     6.7e-02
iter:  42  15:25:31  -11.982775     2.0e-01
iter:  43  15:25:32  -11.982379     8.9e-01
iter:  44  15:25:32  -11.982546     3.9e-01
iter:  45  15:25:32  -11.982601     4.4e-02
iter:  46  15:25:33  -11.982571     1.4e-01
iter:  47  15:25:33  -11.982551     3.9e-01
iter:  48  15:25:34  -11.982519     6.0e-01
iter:  49  15:25:34  -11.982753     1.9e-01
iter:  50  15:25:35  -11.982812     1.0e-01
iter:  51  15:25:35  -11.982510     7.8e-01
iter:  52  15:25:35  -11.982622     3.5e-01
iter:  53  15:25:36  -11.982625     4.6e-02
iter:  54  15:25:36  -11.982565     8.1e-02
iter:  55  15:25:37  -11.982105     1.0e+00
iter:  56  15:25:37  -11.982355     3.0e-01
iter:  57  15:25:37  -11.982429     2.7e-01
iter:  58  15:25:38  -11.982519     2.1e-01
iter:  59  15:25:38  -11.981797     2.3e+00
iter:  60  15:25:39  -11.982506     2.9e-01
iter:  61  15:25:39  -11.982590     4.9e-02
iter:  62  15:25:39  -11.982468     1.9e-01
iter:  63  15:25:40  -11.982294     3.1e-01
iter:  64  15:25:40  -11.981754     9.3e-01
iter:  65  15:25:41  -11.981639     1.5e-01
iter:  66  15:25:41  -11.981782     1.3e-02
iter:  67  15:25:42  -11.981713     1.6e-01
iter:  68  15:25:42  -11.981476     5.4e-01
iter:  69  15:25:42  -11.981514     2.5e-01
iter:  70  15:25:43  -11.981121     1.2e-01
iter:  71  15:25:43  -11.980780     5.2e-01
iter:  72  15:25:44  -11.980413     1.4e-01
iter:  73  15:25:44  -11.978952     3.4e+00
iter:  74  15:25:44  -11.980064     4.5e-01
iter:  75  15:25:45  -11.980290     4.4e-02
iter:  76  15:25:45  -11.980279     1.3e-01
iter:  77  15:25:46  -11.979583     2.3e+00
iter:  78  15:25:46  -11.980343     2.7e-01
iter:  79  15:25:47  -11.980454     4.4e-02
iter:  80  15:25:47  -11.980475     3.1e-02
iter:  81  15:25:47  -11.980198     7.1e-01
iter:  82  15:25:48  -11.980415     4.7e-02
iter:  83  15:25:48  -11.980392     4.3e-02
iter:  84  15:25:49  -11.980308     2.0e-01
iter:  85  15:25:49  -11.980371     3.3e-02
iter:  86  15:25:49  -11.980373     5.5e-02
iter:  87  15:25:50  -11.980359     1.0e-01
iter:  88  15:25:50  -11.980404     8.0e-03
iter:  89  15:25:51  -11.980420     6.6e-03
iter:  90  15:25:51  -11.980418     1.3e-02
iter:  91  15:25:51  -11.979989     1.2e+00
iter:  92  15:25:52  -11.980372     2.1e-02
iter:  93  15:25:52  -11.980372     7.3e-04
iter:  94  15:25:53  -11.980326     4.5e-02
iter:  95  15:25:53  -11.980294     6.5e-02
iter:  96  15:25:53  -11.980140     4.2e-01
iter:  97  15:25:54  -11.980273     1.6e-02
iter:  98  15:25:54  -11.980296     1.5e-02
iter:  99  15:25:55  -11.980288     7.4e-02
iter: 100  15:25:55  -11.980255     1.9e-01
iter: 101  15:25:56  -11.980163     2.9e-01
iter: 102  15:25:56  -11.980264     1.2e-02
iter: 103  15:25:56  -11.980259     3.6e-02
iter: 104  15:25:57  -11.980215     3.1e-02
iter: 105  15:25:57  -11.979856     6.9e-01
iter: 106  15:25:58  -11.979934     1.8e-01
iter: 107  15:25:58  -11.980037     1.7e-02
iter: 108  15:25:58  -11.980061     8.2e-03
iter: 109  15:25:59  -11.980058     2.9e-02
iter: 110  15:25:59  -11.979781     8.0e-01
iter: 111  15:26:00  -11.979997     1.6e-01
iter: 112  15:26:00  -11.980052     4.0e-02
iter: 113  15:26:00  -11.980066     3.8e-02
iter: 114  15:26:01  -11.979208     2.7e+00
iter: 115  15:26:01  -11.980107     4.6e-02
iter: 116  15:26:02  -11.980126     7.1e-03
iter: 117  15:26:02  -11.980137     2.7e-02
iter: 118  15:26:03  -11.980131     7.4e-02
iter: 119  15:26:03  -11.980135     9.9e-02
iter: 120  15:26:03  -11.980160     2.6e-03
iter: 121  15:26:04  -11.980152     4.9e-03
iter: 122  15:26:04  -11.980112     5.9e-02
iter: 123  15:26:05  -11.980047     1.5e-01
iter: 124  15:26:05  -11.980104     3.6e-03
iter: 125  15:26:05  -11.980108     3.1e-03
iter: 126  15:26:06  -11.980105     1.5e-02
iter: 127  15:26:06  -11.980113     2.7e-02
iter: 128  15:26:07  -11.980131     6.9e-04
iter: 129  15:26:07  -11.980142     1.5e-03
iter: 130  15:26:07  -11.980158     8.0e-03
iter: 131  15:26:08  -11.979928     7.0e-01
iter: 132  15:26:08  -11.980163     5.3e-03
iter: 133  15:26:09  -11.980162     5.2e-04
iter: 134  15:26:09  -11.980149     9.0e-03
iter: 135  15:26:10  -11.980143     2.2e-02
iter: 136  15:26:10  -11.980150     3.2e-03
iter: 137  15:26:10  -11.980166     7.6e-03
iter: 138  15:26:11  -11.980012     5.8e-01
iter: 139  15:26:11  -11.980197     2.8e-03
iter: 140  15:26:12  -11.980198     9.3e-04
iter: 141  15:26:12  -11.980199     3.1e-03
iter: 142  15:26:12  -11.980183     2.3e-02
iter: 143  15:26:13  -11.980166     2.1e-03
iter: 144  15:26:13  -11.980159     1.3e-02
iter: 145  15:26:14  -11.980153     2.1e-02
iter: 146  15:26:14  -11.980025     4.1e-01
iter: 147  15:26:14  -11.980171     6.0e-03
iter: 148  15:26:15  -11.980178     2.7e-04

Unoccupied orbitals converged after 148 iterations

Converged after 172 iterations.

Dipole moment: (0.000043, 0.392584, 0.300595) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.399969)
   1 H  ( 0.000000,  0.000000, -0.002333)
   2 H  ( 0.000000,  0.000000,  0.001350)
   3 H  ( 0.000000,  0.000000,  0.001351)

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

Kinetic:        +17.589763
Potential:      -17.151386
External:        +0.000000
XC:             -14.804961
Entropy (-ST):   +0.000000
Local:           +0.249843
SIC:             +0.000000
--------------------------
Free energy:    -14.116741
Extrapolated:   -14.116741

Spin contamination: 0.962899 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.81646    1.00000    -27.91396    1.00000
    1    -16.66541    1.00000    -17.06177    1.00000
    2    -16.57672    1.00000    -16.76675    1.00000
    3    -10.10478    0.00000    -14.18386    1.00000
    4     -2.78595    0.00000     -2.48629    0.00000
    5     -1.56938    1.00000     -0.70085    0.00000
    6     -1.07906    0.00000     -0.56350    0.00000
    7     -0.62771    0.00000     -0.16892    0.00000
    8     -0.34057    0.00000      0.31515    0.00000
    9     -0.32079    0.00000      0.32982    0.00000
   10     -0.14026    0.00000      0.38265    0.00000
   11     -0.08464    0.00000      0.65422    0.00000
   12      0.12747    0.00000      0.66944    0.00000
   13      0.13911    0.00000      0.69198    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.025     0.025   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.358     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:                                0.194     0.194   0.0% |
 Hartree integrate/restrict:                 0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.102     0.004   0.0% |
  Communicate from 1D:                       0.023     0.023   0.0% |
  Communicate from 2D:                       0.018     0.018   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.019     0.019   0.0% |
  FFT 1D:                                    0.006     0.006   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 1.039     1.039   0.1% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 777.922     1.012   0.1% |
 Apply hamiltonian:                          0.159     0.159   0.0% |
 Density:                                    0.024     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.020     0.020   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:                 775.582    12.891   1.5% ||
  Get Search Direction:                     74.527    74.527   9.0% |---|
  Gradient unoccupied orbitals:             31.495     5.271   0.6% |
   Apply hamiltonian:                       23.695    23.695   2.8% ||
   Orthonormalize:                           2.529     0.056   0.0% |
    calc_s_matrix:                           0.438     0.438   0.1% |
    inverse-cholesky:                        0.273     0.273   0.0% |
    projections:                             0.040     0.040   0.0% |
    rotate_psi_s:                            1.722     1.722   0.2% |
  Inner loop:                              653.603    13.205   1.6% ||
   Energy and gradients:                    81.617     1.685   0.2% |
    Unitary gradients:                       3.618     3.618   0.4% |
    e/g grid calculations:                  76.314     1.390   0.2% |
     Apply hamiltonian:                     74.924    74.924   9.0% |---|
   Unitary matrix:                           0.251     0.251   0.0% |
   Update Kohn-Sham energy:                558.529     0.022   0.0% |
    Density:                                11.969     0.011   0.0% |
     Atomic density matrices:                1.213     1.213   0.1% |
     Mix:                                    9.145     9.145   1.1% |
     Multipole moments:                      0.063     0.063   0.0% |
     Pseudo density:                         1.536     1.526   0.2% |
      Symmetrize density:                    0.010     0.010   0.0% |
    Hamiltonian:                           546.538     0.580   0.1% |
     Atomic:                                 0.130     0.128   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.168     0.168   0.0% |
     Communicate:                           43.080    43.080   5.2% |-|
     Hartree integrate/restrict:             8.199     8.199   1.0% |
     New Kinetic Energy:                     4.050     4.050   0.5% |
     Poisson:                               43.614     2.005   0.2% |
      Communicate from 1D:                   9.498     9.498   1.1% |
      Communicate from 2D:                   7.872     7.872   0.9% |
      Communicate to 1D:                     7.398     7.398   0.9% |
      Communicate to 2D:                     8.822     8.822   1.1% |
      FFT 1D:                                2.836     2.836   0.3% |
      FFT 2D:                                5.183     5.183   0.6% |
     XC 3D grid:                           445.710   445.710  53.5% |--------------------|
     vbar:                                   1.008     1.008   0.1% |
  Orthonormalize:                            3.066     0.070   0.0% |
   calc_s_matrix:                            0.526     0.526   0.1% |
   inverse-cholesky:                         0.422     0.422   0.1% |
   projections:                              0.049     0.049   0.0% |
   rotate_psi_s:                             2.000     2.000   0.2% |
 Hamiltonian:                                1.125     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:                               0.094     0.094   0.0% |
  Hartree integrate/restrict:                0.016     0.016   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:                                0.912     0.912   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:                                      53.389    53.389   6.4% |--|
-------------------------------------------------------------------
Total:                                               832.694 100.0%

Memory usage: 523.62 MiB
Date: Mon Oct  2 15:26:18 2023
