
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-37
Date:   Sat Aug 26 19:02:06 2023
Arch:   x86_64
Pid:    3865467
CWD:    /users/home/aes38/Rydberg/new/ammonia/Real
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
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: 8
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                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: True,
                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: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

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 

Occupation numbers: # Uniform distribution of occupation numbers 

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: 461.88 MiB
  Calculator: 245.79 MiB
    Density: 92.35 MiB
      Arrays: 91.98 MiB
      Localized functions: 0.38 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.37 MiB
      Arrays: 68.34 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 85.07 MiB
      Arrays psit_nG: 72.15 MiB
      Eigensolver: 12.88 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

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

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  14 bands from LCAO basis set

              .----------------------------------------------------.  
             /|                                                    |  
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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
 |            |                                                    |  
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 |            .----------------------------------------------------.  
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 |/                                                    /              
 *----------------------------------------------------*               

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
                         energy  eigst   dens
iter:   1 19:02:52   -18.899597  +0.97  -1.20    -0.0000
iter:   2 19:03:09   -19.543687  +0.09  -1.27    -0.0000
iter:   3 19:03:27   -19.585063  -0.51  -2.31    +0.0000
iter:   4 19:03:42   -19.596914  +0.37  -2.19    -0.0000
iter:   5 19:04:01   -19.505072  +1.52  -2.37    +0.0000
iter:   6 19:04:20   -19.605767  -0.84  -2.57    -0.0000
iter:   7 19:04:39   -19.606376  -1.89  -3.64    +0.0000
iter:   8 19:05:00   -19.606517c -1.02  -3.12    +0.0000
iter:   9 19:05:19   -19.603284c +0.10  -3.21    -0.0000
iter:  10 19:05:39   -19.606770c -1.76  -3.43    +0.0000
iter:  11 19:05:57   -19.606824c -2.68  -4.20c   -0.0000
iter:  12 19:06:16   -19.606834c -2.67  -3.85    -0.0000
iter:  13 19:06:34   -19.606824c -2.22  -4.21c   +0.0000
iter:  14 19:06:53   -19.606841c -3.88  -4.54c   +0.0000
iter:  15 19:07:10   -19.606842c -4.44  -4.92c   -0.0000
iter:  16 19:07:29   -19.606842c -4.31  -5.01c   -0.0000
iter:  17 19:07:49   -19.606841c -3.67  -4.98c   +0.0000
iter:  18 19:08:09   -19.606842c -5.39  -5.30c   -0.0000
iter:  19 19:08:28   -19.606842c -6.75  -5.96c   +0.0000
iter:  20 19:08:46   -19.606842c -7.26  -6.08c   -0.0000
iter:  21 19:09:06   -19.606842c -5.71  -5.88c   -0.0000
iter:  22 19:09:26   -19.606842c -6.86  -6.25c   +0.0000
iter:  23 19:09:45   -19.606842c -8.08c -6.79c   +0.0000

Occupied states converged after 24 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  19:09:54   -0.999376     3.0e+00
iter:   2  19:10:04   -1.026987     2.0e+00
iter:   3  19:10:14   -1.047422     1.6e+00
iter:   4  19:10:25   -1.062821     1.7e+00
iter:   5  19:10:35   -1.069989     1.4e+01
iter:   6  19:10:45   -1.079829     1.4e+01
iter:   7  19:10:57   -1.092143     3.3e+00
iter:   8  19:11:07   -1.094376     1.4e+01
iter:   9  19:11:18   -1.097580     2.2e+01
iter:  10  19:11:28   -1.110043     5.8e+00
iter:  11  19:11:37   -1.105954     3.1e+01
iter:  12  19:11:49   -1.117978     1.3e+01
iter:  13  19:12:00   -1.122509     1.6e+01
iter:  14  19:12:11   -1.124926     2.2e+01
iter:  15  19:12:22   -1.132895     1.5e+01
iter:  16  19:12:33   -1.137963     1.5e+01
iter:  17  19:12:44   -1.141630     1.9e+01
iter:  18  19:12:54   -1.149970     1.0e+01
iter:  19  19:13:04   -1.144543     4.1e+01
iter:  20  19:13:15   -1.158451     1.4e+01
iter:  21  19:13:25   -1.132138     1.1e+02
iter:  22  19:13:36   -1.145213     8.1e+01
iter:  23  19:13:47   -1.102962     2.2e+02
iter:  24  19:13:58   -1.092975     2.6e+02
iter:  25  19:14:08   -1.110358     2.2e+02
iter:  26  19:14:19   -1.101760     2.6e+02
iter:  27  19:14:29   -1.129021     1.9e+02
iter:  28  19:14:39   -1.159842     1.1e+02
iter:  29  19:14:49   -1.153272     1.3e+02
iter:  30  19:15:00   -1.174264     7.9e+01
iter:  31  19:15:11   -1.187204     4.4e+01
iter:  32  19:15:18   -1.136536     2.0e+02
iter:  33  19:15:30   -1.140323     1.8e+02
iter:  34  19:15:39   -1.184066     5.5e+01
iter:  35  19:15:48   -1.191817     3.1e+01
iter:  36  19:16:00   -1.161946     1.2e+02
iter:  37  19:16:11   -1.191845     2.5e+01
iter:  38  19:16:22   -1.182666     4.6e+01
iter:  39  19:16:32   -1.186976     3.2e+01
iter:  40  19:16:45   -1.190238     2.4e+01
iter:  41  19:16:57   -1.083305     3.4e+02
iter:  42  19:17:08   -1.192970     1.6e+01
iter:  43  19:17:18   -1.198475     1.0e+00
iter:  44  19:17:29   -1.198673     4.1e-02
iter:  45  19:17:39   -1.197206     3.4e+00
iter:  46  19:17:49   -1.190900     2.1e+01
iter:  47  19:17:59   -1.197596     1.2e+00
iter:  48  19:18:09   -1.198008     3.3e-01
iter:  49  19:18:21   -1.197783     1.0e+00
iter:  50  19:18:31   -1.159866     1.1e+02
iter:  51  19:18:42   -1.196784     3.4e+00
iter:  52  19:18:52   -1.197776     5.4e-01
iter:  53  19:19:03   -1.197671     7.0e-01
iter:  54  19:19:14   -1.197613     5.6e-01
iter:  55  19:19:26   -1.189566     2.3e+01
iter:  56  19:19:36   -1.197230     7.1e-01
iter:  57  19:19:47   -1.197488     6.4e-02
iter:  58  19:19:56   -1.197123     9.2e-01
iter:  59  19:20:05   -1.196583     2.0e+00
iter:  60  19:20:16   -1.182364     4.3e+01
iter:  61  19:20:27   -1.196289     4.6e-01
iter:  62  19:20:37   -1.195575     2.9e+00
iter:  63  19:20:48   -1.193854     7.1e+00
iter:  64  19:21:00   -1.190355     1.4e+01
iter:  65  19:21:09   -1.189943     1.2e+01
iter:  66  19:21:21   -1.194109     6.8e-01
iter:  67  19:21:32   -1.194089     8.3e-01
iter:  68  19:21:42   -1.191186     8.3e+00
iter:  69  19:21:52   -1.187071     1.7e+01
iter:  70  19:22:02   -1.192187     5.3e-01
iter:  71  19:22:09   -1.191948     8.2e-01
iter:  72  19:22:16   -1.191544     1.5e+00
iter:  73  19:22:22   -1.178662     4.0e+01
iter:  74  19:22:28   -1.191510     8.3e-01
iter:  75  19:22:35   -1.191591     7.6e-01
iter:  76  19:22:41   -1.190384     4.3e+00
iter:  77  19:22:47   -1.191040     1.8e+00
iter:  78  19:22:54   -1.141594     1.5e+02
iter:  79  19:23:00   -1.190688     1.3e+00
iter:  80  19:23:06   -1.191112     1.4e-01
iter:  81  19:23:12   -1.189649     4.0e+00
iter:  82  19:23:19   -1.189661     2.3e+00
iter:  83  19:23:25   -1.147556     1.3e+02
iter:  84  19:23:31   -1.187028     7.3e+00
iter:  85  19:23:38   -1.189390     9.6e-02
iter:  86  19:23:44   -1.187876     3.7e+00
iter:  87  19:23:51   -1.187564     3.0e+00
iter:  88  19:23:58   -1.168739     5.5e+01
iter:  89  19:24:03   -1.180960     1.5e+01
iter:  90  19:24:10   -1.181878     1.2e+01
iter:  91  19:24:16   -1.178533     1.7e+01
iter:  92  19:24:22   -1.174570     2.4e+01
iter:  93  19:24:28   -1.176640     1.6e+01
iter:  94  19:24:34   -1.178514     6.5e+00
iter:  95  19:24:40   -1.172751     2.0e+01
iter:  96  19:24:46   -1.137450     1.2e+02
iter:  97  19:24:53   -1.175939     5.0e-01
iter:  98  19:24:59   -1.175391     2.4e+00
iter:  99  19:25:05   -1.158400     5.1e+01
iter: 100  19:25:11   -1.096256     2.3e+02
iter: 101  19:25:17   -1.170281     9.0e+00
iter: 102  19:25:24   -1.173147     7.4e-01
iter: 103  19:25:30   -1.172099     2.0e+00
iter: 104  19:25:37   -1.171152     1.1e+00
iter: 105  19:25:43   -1.161527     2.0e+01
iter: 106  19:25:49   -1.166952     4.9e+00
iter: 107  19:25:56   -1.168242     1.5e+00
iter: 108  19:26:02   -1.167858     1.4e+00
iter: 109  19:26:09   -1.166813     3.7e+00
iter: 110  19:26:14   -1.166489     3.5e+00
iter: 111  19:26:20   -1.146262     5.8e+01
iter: 112  19:26:26   -1.165086     1.1e+00
iter: 113  19:26:32   -1.165643     4.7e-01
iter: 114  19:26:38   -1.163489     6.0e+00
iter: 115  19:26:45   -1.164975     8.2e-01
iter: 116  19:26:51   -1.164879     2.3e-01
iter: 117  19:26:57   -1.163777     1.1e+00
iter: 118  19:27:03   -1.160864     7.6e+00
iter: 119  19:27:10   -1.163364     1.0e+00
iter: 120  19:27:16   -1.163771     3.2e-01
iter: 121  19:27:22   -1.163275     1.5e+00
iter: 122  19:27:28   -1.160954     7.5e+00
iter: 123  19:27:30   -1.153782     2.5e+01
iter: 124  19:27:32   -1.161803     1.7e-01
iter: 125  19:27:34   -1.160978     2.5e+00
iter: 126  19:27:36   -1.158806     7.0e+00
iter: 127  19:27:38   -1.141261     5.5e+01
iter: 128  19:27:40   -1.159487     1.0e+00
iter: 129  19:27:42   -1.159784     2.1e-02
iter: 130  19:27:44   -1.157640     4.3e+00
iter: 131  19:27:46   -1.156669     4.1e+00
iter: 132  19:27:48   -1.130674     7.7e+01
iter: 133  19:27:50   -1.154012     2.0e+00
iter: 134  19:27:52   -1.154242     1.3e+00
iter: 135  19:27:54   -1.153568     1.7e+00
iter: 136  19:27:56   -1.147998     1.6e+01
iter: 137  19:27:58   -1.152721     1.0e+00
iter: 138  19:28:00   -1.152515     8.3e-01
iter: 139  19:28:02   -1.151528     2.1e+00
iter: 140  19:28:04   -1.144318     2.1e+01
iter: 141  19:28:06   -1.148079     4.1e+00
iter: 142  19:28:08   -1.149407     2.4e-01
iter: 143  19:28:10   -1.149231     5.8e-01
iter: 144  19:28:12   -1.148335     2.5e+00
iter: 145  19:28:14   -1.146383     6.8e+00
iter: 146  19:28:16   -1.148584     6.9e-02
iter: 147  19:28:18   -1.148380     5.6e-01
iter: 148  19:28:20   -1.147979     1.2e+00
iter: 149  19:28:22   -1.145265     7.4e+00
iter: 150  19:28:24   -1.147706     3.6e-01
iter: 151  19:28:26   -1.147750     2.6e-02
iter: 152  19:28:28   -1.147405     3.6e-01
iter: 153  19:28:30   -1.146636     1.9e+00
iter: 154  19:28:32   -1.146141     2.4e+00
iter: 155  19:28:34   -1.146949     2.1e-02
iter: 156  19:28:36   -1.146804     4.3e-01
iter: 157  19:28:38   -1.146739     3.4e-01
iter: 158  19:28:40   -1.145419     3.4e+00
iter: 159  19:28:42   -1.146460     1.9e-01
iter: 160  19:28:44   -1.146470     1.6e-02
iter: 161  19:28:46   -1.146287     1.1e-01
iter: 162  19:28:48   -1.145456     2.1e+00
iter: 163  19:28:50   -1.145843     3.3e-01
iter: 164  19:28:52   -1.145940     2.9e-02
iter: 165  19:28:54   -1.145880     1.1e-01
iter: 166  19:28:56   -1.145828     8.4e-02
iter: 167  19:28:57   -1.144956     2.4e+00
iter: 168  19:28:59   -1.145718     4.4e-02
iter: 169  19:29:01   -1.145707     4.8e-02
iter: 170  19:29:03   -1.145621     1.4e-01
iter: 171  19:29:05   -1.144786     2.4e+00
iter: 172  19:29:07   -1.145473     1.2e-01
iter: 173  19:29:09   -1.145464     6.2e-02
iter: 174  19:29:11   -1.145353     2.3e-01
iter: 175  19:29:13   -1.144789     1.6e+00
iter: 176  19:29:15   -1.145108     2.8e-01
iter: 177  19:29:17   -1.145137     1.9e-02
iter: 178  19:29:19   -1.145033     9.3e-02
iter: 179  19:29:21   -1.144395     1.7e+00
iter: 180  19:29:23   -1.144737     2.4e-01
iter: 181  19:29:25   -1.144719     3.7e-02
iter: 182  19:29:27   -1.144639     1.2e-01
iter: 183  19:29:29   -1.144437     2.4e-01
iter: 184  19:29:31   -1.144009     9.4e-01
iter: 185  19:29:32   -1.144369     2.5e-02
iter: 186  19:29:34   -1.144363     1.4e-02
iter: 187  19:29:36   -1.144249     1.2e-01
iter: 188  19:29:38   -1.143959     5.1e-01
iter: 189  19:29:40   -1.143945     3.8e-02
iter: 190  19:29:42   -1.143736     1.4e-02
iter: 191  19:29:44   -1.143273     4.1e-01
iter: 192  19:29:46   -1.141917     2.5e+00
iter: 193  19:29:48   -1.142813     3.8e-02
iter: 194  19:29:50   -1.142808     1.1e-02
iter: 195  19:29:52   -1.142630     1.3e-01
iter: 196  19:29:54   -1.142404     1.6e-01
iter: 197  19:29:56   -1.141974     3.2e-01
iter: 198  19:29:58   -1.141966     1.4e-02
iter: 199  19:30:00   -1.141715     1.5e-01
iter: 200  19:30:02   -1.141538     2.5e-01
iter: 201  19:30:04   -1.141589     1.5e-02
iter: 202  19:30:06   -1.141609     3.5e-03
iter: 203  19:30:08   -1.141617     3.2e-02
iter: 204  19:30:10   -1.141153     1.4e+00
iter: 205  19:30:12   -1.141590     7.0e-02
iter: 206  19:30:14   -1.141603     1.2e-03
iter: 207  19:30:16   -1.141561     6.8e-02
iter: 208  19:30:18   -1.141529     9.6e-02
iter: 209  19:30:20   -1.141334     4.9e-01
iter: 210  19:30:22   -1.141477     1.1e-02
iter: 211  19:30:24   -1.141474     3.6e-03
iter: 212  19:30:26   -1.141442     1.3e-02
iter: 213  19:30:28   -1.141328     2.9e-01
iter: 214  19:30:30   -1.141404     2.7e-03
iter: 215  19:30:31   -1.141403     3.2e-03
iter: 216  19:30:33   -1.141397     8.4e-03
iter: 217  19:30:35   -1.141364     7.2e-02
iter: 218  19:30:37   -1.141378     1.7e-02
iter: 219  19:30:39   -1.141372     2.1e-03
iter: 220  19:30:41   -1.141361     3.3e-03
iter: 221  19:30:43   -1.141160     5.1e-01
iter: 222  19:30:45   -1.141305     1.1e-02
iter: 223  19:30:47   -1.141304     3.4e-03
iter: 224  19:30:49   -1.141291     1.5e-02
iter: 225  19:30:51   -1.141273     2.7e-02
iter: 226  19:30:53   -1.141260     2.6e-02
iter: 227  19:30:55   -1.141257     1.7e-02
iter: 228  19:30:57   -1.141256     1.2e-02
iter: 229  19:30:59   -1.141223     2.9e-02
iter: 230  19:31:01   -1.141164     1.4e-01
iter: 231  19:31:03   -1.141221     4.0e-03
iter: 232  19:31:05   -1.141221     1.7e-04

Unoccupied orbitals converged after 232 iterations

Converged after 23 iterations.

Dipole moment: (-0.000000, -0.000016, -0.307192) |e|*Ang

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

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

Kinetic:        +20.442035
Potential:      -23.052587
External:        +0.000000
XC:             -17.246039
Entropy (-ST):   +0.000000
Local:           +0.249749
SIC:             +0.000000
--------------------------
Free energy:    -19.606842
Extrapolated:   -19.606842

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -21.21717    1.00000    -21.21717    1.00000
    1    -11.31447    1.00000    -11.31447    1.00000
    2    -11.31429    1.00000    -11.31429    1.00000
    3     -6.18181    1.00000     -6.18181    1.00000
    4     -0.74431    0.00000     -0.74431    0.00000
    5      0.28881    0.00000      0.28881    0.00000
    6      0.29062    0.00000      0.29062    0.00000
    7      0.38911    0.00000      0.38911    0.00000
    8      0.47919    0.00000      0.47919    0.00000
    9      0.68261    0.00000      0.68261    0.00000
   10      0.71952    0.00000      0.71952    0.00000
   11      0.72321    0.00000      0.72321    0.00000
   12      0.82484    0.00000      0.82483    0.00000
   13      0.87221    0.00000      0.87221    0.00000

Fermi level: -5.71755

Gap: 5.438 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=4, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                          5.701     0.022   0.0% |
 Atomic:                              0.057     0.057   0.0% |
  XC Correction:                      0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:       0.041     0.041   0.0% |
 Communicate:                         0.069     0.069   0.0% |
 Hartree integrate/restrict:          0.198     0.198   0.0% |
 Initialize Hamiltonian:              0.000     0.000   0.0% |
 Poisson:                             1.045     0.036   0.0% |
  Communicate from 1D:                0.165     0.165   0.0% |
  Communicate from 2D:                0.139     0.139   0.0% |
  Communicate to 1D:                  0.169     0.169   0.0% |
  Communicate to 2D:                  0.149     0.149   0.0% |
  FFT 1D:                             0.122     0.122   0.0% |
  FFT 2D:                             0.265     0.265   0.0% |
 XC 3D grid:                          4.239     4.239   0.2% |
 vbar:                                0.030     0.030   0.0% |
LCAO initialization:                  1.367     0.763   0.0% |
 LCAO eigensolver:                    0.312     0.001   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.029     0.029   0.0% |
  Orbital Layouts:                    0.144     0.144   0.0% |
  Potential matrix:                   0.138     0.138   0.0% |
 LCAO to grid:                        0.202     0.202   0.0% |
 Set positions (LCAO WFS):            0.090     0.085   0.0% |
  Basic WFS set positions:            0.000     0.000   0.0% |
  Basis functions set positions:      0.000     0.000   0.0% |
  P tci:                              0.002     0.002   0.0% |
  ST tci:                             0.001     0.001   0.0% |
  mktci:                              0.001     0.001   0.0% |
SCF-cycle:                         1723.285     2.456   0.1% |
 Apply hamiltonian:                   1.046     1.046   0.1% |
 Density:                             0.139     0.000   0.0% |
  Atomic density matrices:            0.002     0.002   0.0% |
  Mix:                                0.107     0.107   0.0% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.030     0.030   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:         1714.957    98.780   5.7% |-|
  Apply hamiltonian:                 35.195    35.195   2.0% ||
  Density:                           10.396     0.001   0.0% |
   Atomic density matrices:           0.221     0.221   0.0% |
   Mix:                               8.742     8.742   0.5% |
   Multipole moments:                 0.320     0.320   0.0% |
   Pseudo density:                    1.112     1.112   0.1% |
    Symmetrize density:               0.001     0.001   0.0% |
  Get Search Direction:            1190.399  1190.399  68.2% |--------------------------|
  Gradient unoccupied orbitals:     227.076    60.329   3.5% ||
   Apply hamiltonian:               136.087   136.087   7.8% |--|
   Orthonormalize:                   30.659     0.075   0.0% |
    calc_s_matrix:                    7.075     7.075   0.4% |
    inverse-cholesky:                 4.384     4.384   0.3% |
    projections:                      5.202     5.202   0.3% |
    rotate_psi_s:                    13.923    13.923   0.8% |
  Hamiltonian:                      147.790     0.163   0.0% |
   Atomic:                            1.637     1.637   0.1% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.556     0.556   0.0% |
   Communicate:                       1.353     1.353   0.1% |
   Hartree integrate/restrict:        5.495     5.495   0.3% |
   New Kinetic Energy:               11.133    11.133   0.6% |
   Poisson:                          25.389     1.214   0.1% |
    Communicate from 1D:              4.045     4.045   0.2% |
    Communicate from 2D:              3.911     3.911   0.2% |
    Communicate to 1D:                3.651     3.651   0.2% |
    Communicate to 2D:                4.145     4.145   0.2% |
    FFT 1D:                           2.675     2.675   0.2% |
    FFT 2D:                           5.748     5.748   0.3% |
   XC 3D grid:                      101.461   101.461   5.8% |-|
   vbar:                              0.602     0.602   0.0% |
  Orthonormalize:                     4.733     0.008   0.0% |
   Orthonormalize:                    0.213     0.000   0.0% |
    calc_s_matrix:                    0.034     0.034   0.0% |
    inverse-cholesky:                 0.090     0.090   0.0% |
    projections:                      0.029     0.029   0.0% |
    rotate_psi_s:                     0.060     0.060   0.0% |
   calc_s_matrix:                     0.943     0.943   0.1% |
   inverse-cholesky:                  0.700     0.700   0.0% |
   projections:                       0.943     0.943   0.1% |
   rotate_psi_s:                      1.926     1.926   0.1% |
  projections:                        0.589     0.589   0.0% |
 Hamiltonian:                         3.019     0.005   0.0% |
  Atomic:                             0.039     0.039   0.0% |
   XC Correction:                     0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:      0.002     0.002   0.0% |
  Communicate:                        0.032     0.032   0.0% |
  Hartree integrate/restrict:         0.136     0.136   0.0% |
  New Kinetic Energy:                 0.101     0.101   0.0% |
  Poisson:                            0.669     0.026   0.0% |
   Communicate from 1D:               0.083     0.083   0.0% |
   Communicate from 2D:               0.096     0.096   0.0% |
   Communicate to 1D:                 0.065     0.065   0.0% |
   Communicate to 2D:                 0.093     0.093   0.0% |
   FFT 1D:                            0.117     0.117   0.0% |
   FFT 2D:                            0.189     0.189   0.0% |
  XC 3D grid:                         2.016     2.016   0.1% |
  vbar:                               0.019     0.019   0.0% |
 Subspace diag:                       1.667     0.000   0.0% |
  calc_h_matrix:                      1.554     0.075   0.0% |
   Apply hamiltonian:                 1.479     1.479   0.1% |
  diagonalize:                        0.025     0.025   0.0% |
  rotate_psi:                         0.087     0.087   0.0% |
 projections:                         0.002     0.002   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                               14.977    14.977   0.9% |
------------------------------------------------------------
Total:                                       1745.331 100.0%

Memory usage: 1.80 GiB
Date: Sat Aug 26 19:31:12 2023
