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

User:   aes38@compute-32
Date:   Wed Aug 16 02:55:21 2023
Arch:   x86_64
Pid:    630673
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/fd
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: {force_complex_dtype: True,
         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: 461.80 MiB
  Calculator: 330.83 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: 170.10 MiB
      Arrays psit_nG: 144.30 MiB
      Eigensolver: 25.77 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                                |  
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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 02:56:10   -18.899597  +0.97  -1.20    +0.0000
iter:   2 02:56:33   -19.543687  +0.09  -1.27    +0.0000
iter:   3 02:56:58   -19.585063  -0.51  -2.31    +0.0000
iter:   4 02:57:21   -19.596914  +0.37  -2.19    -0.0000
iter:   5 02:57:45   -19.505072  +1.52  -2.37    +0.0000
iter:   6 02:58:09   -19.605767  -0.84  -2.57    -0.0000
iter:   7 02:58:33   -19.606376  -1.89  -3.64    -0.0000
iter:   8 02:58:58   -19.606517c -1.02  -3.12    +0.0000
iter:   9 02:59:23   -19.603284c +0.10  -3.21    -0.0000
iter:  10 02:59:47   -19.606770c -1.76  -3.43    +0.0000
iter:  11 03:00:12   -19.606824c -2.68  -4.20c   +0.0000
iter:  12 03:00:35   -19.606834c -2.67  -3.85    -0.0000
iter:  13 03:01:00   -19.606824c -2.22  -4.21c   +0.0000
iter:  14 03:01:25   -19.606841c -3.88  -4.54c   +0.0000
iter:  15 03:01:50   -19.606842c -4.44  -4.92c   +0.0000
iter:  16 03:02:12   -19.606842c -4.31  -5.01c   -0.0000
iter:  17 03:02:36   -19.606841c -3.67  -4.98c   -0.0000
iter:  18 03:03:00   -19.606842c -5.39  -5.30c   +0.0000
iter:  19 03:03:24   -19.606842c -6.75  -5.96c   -0.0000
iter:  20 03:03:49   -19.606842c -7.26  -6.08c   +0.0000
iter:  21 03:04:13   -19.606842c -5.71  -5.88c   -0.0000
iter:  22 03:04:38   -19.606842c -6.86  -6.25c   -0.0000
iter:  23 03:05:02   -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  03:05:15   -0.999386     3.0e+00
iter:   2  03:05:29   -1.027114     2.0e+00
iter:   3  03:05:45   -1.047591     1.6e+00
iter:   4  03:06:00   -1.063045     1.7e+00
iter:   5  03:06:14   -1.070249     1.4e+01
iter:   6  03:06:30   -1.080086     1.4e+01
iter:   7  03:06:47   -1.092414     3.3e+00
iter:   8  03:07:04   -1.094640     1.5e+01
iter:   9  03:07:20   -1.097817     2.2e+01
iter:  10  03:07:35   -1.110279     5.9e+00
iter:  11  03:07:50   -1.106164     3.1e+01
iter:  12  03:08:06   -1.118172     1.3e+01
iter:  13  03:08:21   -1.122664     1.6e+01
iter:  14  03:08:38   -1.125033     2.2e+01
iter:  15  03:08:53   -1.132958     1.5e+01
iter:  16  03:09:09   -1.138024     1.5e+01
iter:  17  03:09:25   -1.141650     1.9e+01
iter:  18  03:09:41   -1.149945     1.0e+01
iter:  19  03:09:57   -1.144399     4.2e+01
iter:  20  03:10:12   -1.158347     1.4e+01
iter:  21  03:10:27   -1.131511     1.1e+02
iter:  22  03:10:42   -1.144665     8.2e+01
iter:  23  03:10:59   -1.102456     2.2e+02
iter:  24  03:11:15   -1.092346     2.6e+02
iter:  25  03:11:32   -1.109713     2.2e+02
iter:  26  03:11:47   -1.100633     2.6e+02
iter:  27  03:12:03   -1.128142     1.9e+02
iter:  28  03:12:15   -1.158837     1.1e+02
iter:  29  03:12:30   -1.152143     1.3e+02
iter:  30  03:12:47   -1.173382     8.0e+01
iter:  31  03:13:03   -1.186432     4.4e+01
iter:  32  03:13:19   -1.134985     2.0e+02
iter:  33  03:13:35   -1.138893     1.8e+02
iter:  34  03:13:51   -1.182578     5.7e+01
iter:  35  03:14:05   -1.190566     3.1e+01
iter:  36  03:14:20   -1.162811     1.1e+02
iter:  37  03:14:35   -1.191870     2.2e+01
iter:  38  03:14:50   -1.180943     4.9e+01
iter:  39  03:15:05   -1.185651     3.3e+01
iter:  40  03:15:21   -1.189754     2.2e+01
iter:  41  03:15:36   -1.096377     3.0e+02
iter:  42  03:15:52   -1.194446     9.2e+00
iter:  43  03:16:08   -1.197650     5.6e-01
iter:  44  03:16:23   -1.197699     4.8e-02
iter:  45  03:16:38   -1.191100     2.0e+01
iter:  46  03:16:55   -1.067371     4.0e+02
iter:  47  03:17:10   -1.195072     6.2e+00
iter:  48  03:17:24   -1.197106     2.8e-01
iter:  49  03:17:40   -1.196708     9.5e-01
iter:  50  03:17:56   -1.195886     1.8e+00
iter:  51  03:18:12   -1.170325     7.2e+01
iter:  52  03:18:27   -1.194539     2.6e+00
iter:  53  03:18:43   -1.195423     5.3e-02
iter:  54  03:18:58   -1.194524     1.6e+00
iter:  55  03:19:13   -1.194082     1.4e+00
iter:  56  03:19:29   -1.165462     8.7e+01
iter:  57  03:19:45   -1.189853     9.8e+00
iter:  58  03:19:59   -1.192366     1.6e+00
iter:  59  03:20:13   -1.191825     2.4e+00
iter:  60  03:20:29   -1.185965     1.7e+01
iter:  61  03:20:45   -1.190825     2.1e+00
iter:  62  03:21:01   -1.191256     9.0e-01
iter:  63  03:21:16   -1.190383     3.3e+00
iter:  64  03:21:33   -1.095140     2.9e+02
iter:  65  03:21:48   -1.187035     1.1e+01
iter:  66  03:22:02   -1.190550     3.4e-01
iter:  67  03:22:18   -1.188869     4.3e+00
iter:  68  03:22:33   -1.187680     6.1e+00
iter:  69  03:22:48   -1.180136     2.3e+01
iter:  70  03:22:59   -1.187264     1.5e+00
iter:  71  03:23:11   -1.187080     1.2e+00
iter:  72  03:23:23   -1.185761     2.8e+00
iter:  73  03:23:35   -1.133180     1.6e+02
iter:  74  03:23:46   -1.182415     7.8e+00
iter:  75  03:23:58   -1.184562     1.2e+00
iter:  76  03:24:09   -1.182672     5.7e+00
iter:  77  03:24:21   -1.181438     6.2e+00
iter:  78  03:24:32   -1.129795     1.6e+02
iter:  79  03:24:44   -1.180912     4.3e-01
iter:  80  03:24:55   -1.181209     3.0e-01
iter:  81  03:25:05   -1.180036     1.9e+00
iter:  82  03:25:17   -1.174460     1.4e+01
iter:  83  03:25:28   -1.165022     3.3e+01
iter:  84  03:25:39   -1.175176     4.5e-01
iter:  85  03:25:50   -1.170317     1.1e+01
iter:  86  03:26:03   -1.167755     1.2e+01
iter:  87  03:26:14   -1.160526     2.1e+01
iter:  88  03:26:25   -1.159990     1.1e+01
iter:  89  03:26:37   -1.155561     1.2e+01
iter:  90  03:26:48   -1.155223     3.1e-02
iter:  91  03:27:00   -1.137523     4.2e+01
iter:  92  03:27:12   -1.141444     1.6e+01
iter:  93  03:27:24   -1.119576     8.1e+01
iter:  94  03:27:35   -1.145237     4.0e+00
iter:  95  03:27:46   -1.147631     5.0e+00
iter:  96  03:27:58   -1.147707     1.1e+01
iter:  97  03:28:09   -1.143536     2.7e+01
iter:  98  03:28:21   -1.149994     5.7e+00
iter:  99  03:28:33   -1.149859     2.3e+00
iter: 100  03:28:45   -1.144275     1.5e+01
iter: 101  03:28:55   -1.117035     8.6e+01
iter: 102  03:29:07   -1.142882     4.1e+00
iter: 103  03:29:18   -1.138642     1.7e+01
iter: 104  03:29:30   -1.136856     2.0e+01
iter: 105  03:29:42   -1.140323     6.1e+00
iter: 106  03:29:53   -1.140843     3.9e+00
iter: 107  03:30:04   -1.141696     1.2e+00
iter: 108  03:30:16   -1.141368     1.5e+00
iter: 109  03:30:27   -1.141337     9.4e-01
iter: 110  03:30:38   -1.129113     3.7e+01
iter: 111  03:30:50   -1.140660     2.1e+00
iter: 112  03:31:02   -1.141422     4.4e-02
iter: 113  03:31:13   -1.141167     8.9e-01
iter: 114  03:31:25   -1.139737     5.2e+00
iter: 115  03:31:36   -1.112393     8.8e+01
iter: 116  03:31:48   -1.140093     2.3e+00
iter: 117  03:31:55   -1.140778     6.5e-02
iter: 118  03:32:00   -1.138515     5.5e+00
iter: 119  03:32:04   -1.138211     3.8e+00
iter: 120  03:32:09   -1.116594     6.7e+01
iter: 121  03:32:14   -1.137447     1.6e-01
iter: 122  03:32:19   -1.137645     2.6e-01
iter: 123  03:32:24   -1.137061     1.2e+00
iter: 124  03:32:29   -1.135559     3.7e+00
iter: 125  03:32:34   -1.136519     3.1e-02
iter: 126  03:32:39   -1.136119     4.4e-01
iter: 127  03:32:43   -1.135298     1.6e+00
iter: 128  03:32:47   -1.105545     9.0e+01
iter: 129  03:32:51   -1.134466     1.2e+00
iter: 130  03:32:54   -1.134936     6.1e-03
iter: 131  03:32:57   -1.133481     4.0e+00
iter: 132  03:32:59   -1.132437     5.7e+00
iter: 133  03:33:02   -1.121755     3.5e+01
iter: 134  03:33:05   -1.131858     8.4e-01
iter: 135  03:33:08   -1.131998     4.7e-01
iter: 136  03:33:11   -1.131254     1.5e+00
iter: 137  03:33:14   -1.129209     6.6e+00
iter: 138  03:33:17   -1.130848     1.4e+00
iter: 139  03:33:20   -1.130688     7.4e-01
iter: 140  03:33:22   -1.130237     9.7e-01
iter: 141  03:33:25   -1.113585     4.3e+01
iter: 142  03:33:28   -1.123777     3.1e+00
iter: 143  03:33:31   -1.123144     1.4e+00
iter: 144  03:33:34   -1.119917     3.1e+00
iter: 145  03:33:37   -1.108532     2.8e+01
iter: 146  03:33:40   -1.114955     2.7e+00
iter: 147  03:33:43   -1.114423     4.1e-01
iter: 148  03:33:45   -1.112153     5.5e+00
iter: 149  03:33:48   -1.112225     2.2e+00
iter: 150  03:33:51   -1.110654     3.8e+00
iter: 151  03:33:54   -1.110968     6.6e-01
iter: 152  03:33:57   -1.110970     3.4e-01
iter: 153  03:34:00   -1.110866     4.5e-01
iter: 154  03:34:03   -1.111037     8.9e-02
iter: 155  03:34:06   -1.111085     3.1e-01
iter: 156  03:34:08   -1.109742     4.6e+00
iter: 157  03:34:11   -1.111205     1.1e-01
iter: 158  03:34:14   -1.111241     3.9e-03
iter: 159  03:34:17   -1.111196     1.5e-01
iter: 160  03:34:20   -1.111180     1.9e-01
iter: 161  03:34:23   -1.111165     2.4e-01
iter: 162  03:34:26   -1.111217     1.4e-01
iter: 163  03:34:29   -1.111228     1.8e-01
iter: 164  03:34:32   -1.109776     4.7e+00
iter: 165  03:34:34   -1.111289     3.1e-02
iter: 166  03:34:37   -1.111282     5.1e-02
iter: 167  03:34:40   -1.111173     3.3e-01
iter: 168  03:34:43   -1.111125     3.6e-01
iter: 169  03:34:46   -1.111167     7.3e-02
iter: 170  03:34:49   -1.111179     1.0e-02
iter: 171  03:34:52   -1.110973     4.9e-01
iter: 172  03:34:55   -1.110392     2.1e+00
iter: 173  03:34:57   -1.111015     2.0e-01
iter: 174  03:35:00   -1.110953     3.3e-01
iter: 175  03:35:03   -1.110803     5.9e-01
iter: 176  03:35:06   -1.108939     5.5e+00
iter: 177  03:35:09   -1.110337     7.6e-01
iter: 178  03:35:12   -1.110405     1.3e-01
iter: 179  03:35:15   -1.110053     4.8e-01
iter: 180  03:35:18   -1.108283     4.6e+00
iter: 181  03:35:21   -1.108666     1.4e+00
iter: 182  03:35:23   -1.109180     8.7e-02
iter: 183  03:35:26   -1.109168     1.5e-01
iter: 184  03:35:29   -1.108888     2.3e-01
iter: 185  03:35:32   -1.106579     5.3e+00
iter: 186  03:35:35   -1.108233     3.5e-01
iter: 187  03:35:38   -1.108238     7.5e-03
iter: 188  03:35:41   -1.107841     1.3e-01
iter: 189  03:35:44   -1.107507     2.6e-01
iter: 190  03:35:46   -1.103615     9.0e+00
iter: 191  03:35:49   -1.106497     1.6e-01
iter: 192  03:35:52   -1.106539     3.8e-03
iter: 193  03:35:55   -1.106104     2.5e-01
iter: 194  03:35:58   -1.105787     1.0e-01
iter: 195  03:36:01   -1.102976     6.4e+00
iter: 196  03:36:04   -1.105239     3.1e-02
iter: 197  03:36:07   -1.105251     2.9e-03
iter: 198  03:36:09   -1.104947     2.1e-01
iter: 199  03:36:12   -1.104669     7.8e-02
iter: 200  03:36:15   -1.103146     1.8e+00
iter: 201  03:36:18   -1.103664     6.4e-03
iter: 202  03:36:21   -1.103563     1.3e-01
iter: 203  03:36:24   -1.103149     1.0e-01
iter: 204  03:36:27   -1.101934     1.8e+00
iter: 205  03:36:30   -1.102489     1.6e-02
iter: 206  03:36:33   -1.102486     9.9e-04
iter: 207  03:36:35   -1.102373     1.4e-02
iter: 208  03:36:38   -1.102288     2.8e-02
iter: 209  03:36:41   -1.102153     1.1e-02
iter: 210  03:36:44   -1.102119     2.6e-03
iter: 211  03:36:47   -1.102051     5.3e-03
iter: 212  03:36:50   -1.101969     1.3e-01
iter: 213  03:36:53   -1.102016     4.1e-03
iter: 214  03:36:56   -1.102019     7.6e-04
iter: 215  03:36:58   -1.102015     7.2e-03
iter: 216  03:37:01   -1.102009     1.8e-02
iter: 217  03:37:04   -1.101997     4.5e-02
iter: 218  03:37:07   -1.102012     2.5e-04

Unoccupied orbitals converged after 218 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      0.38912    0.00000      0.38912    0.00000
    8      0.47920    0.00000      0.47920    0.00000
    9      0.68261    0.00000      0.68261    0.00000
   10      0.71952    0.00000      0.71952    0.00000
   11      0.72322    0.00000      0.72322    0.00000
   12      0.82496    0.00000      0.82496    0.00000
   13      0.87221    0.00000      0.87221    0.00000

Fermi level: -5.71755

Gap: 5.438 eV
Transition (v -> c):
  (s=1, 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:                          5.630     0.006   0.0% |
 Atomic:                              0.048     0.048   0.0% |
  XC Correction:                      0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:       0.014     0.014   0.0% |
 Communicate:                         0.068     0.068   0.0% |
 Hartree integrate/restrict:          0.207     0.207   0.0% |
 Initialize Hamiltonian:              0.000     0.000   0.0% |
 Poisson:                             1.145     0.074   0.0% |
  Communicate from 1D:                0.178     0.178   0.0% |
  Communicate from 2D:                0.157     0.157   0.0% |
  Communicate to 1D:                  0.164     0.164   0.0% |
  Communicate to 2D:                  0.180     0.180   0.0% |
  FFT 1D:                             0.104     0.104   0.0% |
  FFT 2D:                             0.288     0.288   0.0% |
 XC 3D grid:                          4.114     4.114   0.2% |
 vbar:                                0.028     0.028   0.0% |
LCAO initialization:                  1.523     0.789   0.0% |
 LCAO eigensolver:                    0.342     0.001   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.032     0.032   0.0% |
  Orbital Layouts:                    0.127     0.127   0.0% |
  Potential matrix:                   0.181     0.181   0.0% |
  Sum over cells:                     0.001     0.001   0.0% |
 LCAO to grid:                        0.295     0.295   0.0% |
 Set positions (LCAO WFS):            0.097     0.078   0.0% |
  Basic WFS set positions:            0.000     0.000   0.0% |
  Basis functions set positions:      0.000     0.000   0.0% |
  P tci:                              0.015     0.015   0.0% |
  ST tci:                             0.002     0.002   0.0% |
  mktci:                              0.001     0.001   0.0% |
SCF-cycle:                         2490.192     2.833   0.1% |
 Apply hamiltonian:                   0.793     0.793   0.0% |
 Density:                             0.115     0.000   0.0% |
  Atomic density matrices:            0.001     0.001   0.0% |
  Mix:                                0.090     0.090   0.0% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.024     0.024   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:         2482.414   149.457   5.9% |-|
  Apply hamiltonian:                 48.386    48.386   1.9% ||
  Density:                           11.257     0.001   0.0% |
   Atomic density matrices:           0.338     0.338   0.0% |
   Mix:                               8.980     8.980   0.4% |
   Multipole moments:                 0.363     0.363   0.0% |
   Pseudo density:                    1.577     1.576   0.1% |
    Symmetrize density:               0.001     0.001   0.0% |
  Get Search Direction:            1730.122  1730.122  68.9% |---------------------------|
  Gradient unoccupied orbitals:     381.618   144.010   5.7% |-|
   Apply hamiltonian:               179.779   179.779   7.2% |--|
   Orthonormalize:                   57.828     0.089   0.0% |
    calc_s_matrix:                   12.225    12.225   0.5% |
    inverse-cholesky:                 5.691     5.691   0.2% |
    projections:                      7.937     7.937   0.3% |
    rotate_psi_s:                    31.887    31.887   1.3% ||
  Hamiltonian:                      151.257     0.260   0.0% |
   Atomic:                            1.626     1.626   0.1% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.415     0.415   0.0% |
   Communicate:                       1.436     1.436   0.1% |
   Hartree integrate/restrict:        5.890     5.890   0.2% |
   New Kinetic Energy:               14.711    14.711   0.6% |
   Poisson:                          25.251     1.175   0.0% |
    Communicate from 1D:              3.736     3.736   0.1% |
    Communicate from 2D:              3.517     3.517   0.1% |
    Communicate to 1D:                3.952     3.952   0.2% |
    Communicate to 2D:                4.099     4.099   0.2% |
    FFT 1D:                           2.688     2.688   0.1% |
    FFT 2D:                           6.083     6.083   0.2% |
   XC 3D grid:                      101.132   101.132   4.0% |-|
   vbar:                              0.537     0.537   0.0% |
  Orthonormalize:                     9.279     0.008   0.0% |
   Orthonormalize:                    0.392     0.000   0.0% |
    calc_s_matrix:                    0.085     0.085   0.0% |
    inverse-cholesky:                 0.044     0.044   0.0% |
    projections:                      0.050     0.050   0.0% |
    rotate_psi_s:                     0.213     0.213   0.0% |
   calc_s_matrix:                     1.980     1.980   0.1% |
   inverse-cholesky:                  0.925     0.925   0.0% |
   projections:                       1.246     1.246   0.0% |
   rotate_psi_s:                      4.728     4.728   0.2% |
  projections:                        1.037     1.037   0.0% |
 Hamiltonian:                         1.822     0.003   0.0% |
  Atomic:                             0.018     0.018   0.0% |
   XC Correction:                     0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:      0.002     0.002   0.0% |
  Communicate:                        0.012     0.012   0.0% |
  Hartree integrate/restrict:         0.056     0.056   0.0% |
  New Kinetic Energy:                 0.081     0.081   0.0% |
  Poisson:                            0.387     0.016   0.0% |
   Communicate from 1D:               0.084     0.084   0.0% |
   Communicate from 2D:               0.047     0.047   0.0% |
   Communicate to 1D:                 0.053     0.053   0.0% |
   Communicate to 2D:                 0.067     0.067   0.0% |
   FFT 1D:                            0.041     0.041   0.0% |
   FFT 2D:                            0.078     0.078   0.0% |
  XC 3D grid:                         1.253     1.253   0.0% |
  vbar:                               0.010     0.010   0.0% |
 Subspace diag:                       2.213     0.000   0.0% |
  calc_h_matrix:                      1.939     0.138   0.0% |
   Apply hamiltonian:                 1.802     1.802   0.1% |
  diagonalize:                        0.042     0.042   0.0% |
  rotate_psi:                         0.231     0.231   0.0% |
 projections:                         0.002     0.002   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                               14.995    14.995   0.6% |
------------------------------------------------------------
Total:                                       2512.339 100.0%

Memory usage: 3.12 GiB
Date: Wed Aug 16 03:37:13 2023
