
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node025.cluster
Date:   Thu Mar 23 21:03:17 2023
Arch:   x86_64
Pid:    73650
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

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

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10001714.413917

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / 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: 333
 (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)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.73 MiB
  Calculator: 698.01 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Au                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            APd                
          Au             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                AAu    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:06:10  -179.312693
iter:   2 21:07:10  -167.792837  -1.30  -1.20
iter:   3 21:08:11  -171.369870  -1.48  -1.27
iter:   4 21:09:12  -182.930270  -1.02  -1.26
iter:   5 21:10:11  -161.070989  -0.62  -1.28
iter:   6 21:11:05  -147.260302  -1.69  -1.68
iter:   7 21:11:58  -140.968265  -1.71  -1.78
iter:   8 21:12:51  -140.527499  -2.46  -1.82
iter:   9 21:13:44  -141.234674  -2.24  -1.89
iter:  10 21:14:52  -138.716144  -2.31  -1.93
iter:  11 21:16:01  -138.474046  -2.61  -2.12
iter:  12 21:17:11  -138.438460c -3.22  -2.17
iter:  13 21:18:21  -138.243021c -3.25  -2.20
iter:  14 21:19:31  -138.222547c -2.87  -2.25
iter:  15 21:20:40  -138.411322c -3.28  -2.31
iter:  16 21:21:45  -138.114337c -3.73  -2.25
iter:  17 21:22:46  -138.100859c -3.78  -2.41
iter:  18 21:23:46  -138.072168c -3.33  -2.51
iter:  19 21:24:47  -138.077910c -3.92  -2.68
iter:  20 21:25:47  -138.064553c -4.34  -2.79
iter:  21 21:26:44  -138.057693c -3.84  -2.91
iter:  22 21:27:38  -138.124634c -4.27  -3.16
iter:  23 21:28:31  -138.049444c -4.57  -2.80
iter:  24 21:29:24  -138.048331c -5.33  -3.65
iter:  25 21:30:16  -138.048048c -5.69  -3.77
iter:  26 21:31:16  -138.047915c -5.91  -3.86
iter:  27 21:32:25  -138.047853c -6.11  -3.96
iter:  28 21:33:27  -138.047853c -6.62  -4.01c
iter:  29 21:34:28  -138.048376c -6.70  -4.12c
iter:  30 21:35:28  -138.047946c -6.83  -3.94
iter:  31 21:36:29  -138.048097c -6.90  -4.21c
iter:  32 21:37:29  -138.048151c -7.25  -4.42c
iter:  33 21:38:30  -138.048149c -7.75c -4.53c

Converged after 33 iterations.

Dipole moment: (-157.088874, 0.168171, -0.048646) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -232.372890
Potential:      +25.617796
External:        +0.000000
XC:             +73.717023
Entropy (-ST):   -2.714316
Local:           -3.652920
--------------------------
Free energy:   -139.405307
Extrapolated:  -138.048149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39790    1.52314
  0   360     -0.38178    1.46218
  0   361     -0.35987    1.37182
  0   362     -0.34836    1.32119

  1   359     -0.33725    1.27052
  1   360     -0.30800    1.13041
  1   361     -0.29732    1.07761
  1   362     -0.28987    1.04049


Fermi level: -0.28177

No gap

Forces in eV/Ang:
  0 Pd    0.11963   -0.02194    0.35803
  1 Pd    0.11752   -0.03298    0.47520
  2 Au   -0.02110    0.06156   -0.66372
  3 Pd   -0.28560   -0.10587   -0.08931
  4 Pd    0.29774   -0.00511   -0.18817
  5 Au    0.18471   -0.27788   -0.73964
  6 Pd   -0.26886    0.04011   -0.13827
  7 Pd    0.14923    0.11227   -0.14957
  8 Au   -0.13925    0.07143    0.17900
  9 Pd   -0.18330   -0.09311   -0.18910
 10 Pd    0.21636    0.19061    0.25836
 11 Pd    0.05087   -0.17588    0.13884
 12 Pd   -0.07096    0.16848   -0.13124
 13 Au   -0.01245    0.00976   -0.05901
 14 Au   -0.11540   -0.04512    0.22211
 15 Pd    0.12453    0.24968    0.13614
 16 Pd    0.13695    0.02680    0.23847
 17 Pd    0.03903   -0.05560    0.07478
 18 Pd   -0.00965    0.17193    0.34397
 19 Pd   -0.08669    0.01138    0.31014
 20 Pd   -0.01760    0.17409   -0.01208
 21 Pd    0.06784    0.03851   -0.03562
 22 Pd    0.04473    0.10111   -0.38960
 23 Pd   -0.05411    0.07136   -0.50783
 24 Pd   -0.06588   -0.04018    0.40801
 25 Pd   -0.09810    0.01663    0.36084
 26 Pd    0.02045    0.11588    0.10243
 27 Au    0.21142    0.07357   -0.39807
 28 Pd   -0.11123   -0.05156   -0.38006
 29 Pd    0.04793   -0.06808   -0.31921
 30 Pd   -0.14985   -0.00646   -0.06464
 31 Pd   -0.16527    0.22804   -0.06815
 32 Pd    0.06052   -0.02763    0.04253
 33 Pd    0.15614    0.10199    0.36247
 34 Au    0.01046   -0.01242    0.03676
 35 Pd   -0.10534   -0.16830    0.11182
 36 Pd    0.05350   -0.14469   -0.03378
 37 Pd   -0.10623    0.08804    0.01257
 38 Pd   -0.08419   -0.20392   -0.11609
 39 Pd   -0.04550    0.07875   -0.03801
 40 Pd    0.05616   -0.30684   -0.05941
 41 Pd    0.23878   -0.05858    0.14242
 42 Pd    0.18117   -0.09954    0.20590
 43 Pd   -0.11572   -0.05221    0.31100
 44 Pd   -0.03299   -0.12184   -0.11549
 45 Au   -0.32295    0.11317    0.35201
 46 Pd   -0.09654   -0.14622   -0.38891
 47 Au    0.18598    0.00211    0.06888

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Au     Au                 
                          Pd             Pd        
                    Pd             Pd              
              Pd    Pd      PPd    Pd              
              Pd      Pd      Pd                   
        Pd             PPd            Pd           
                 Pd             Pd                 
           Au            PPd             Pd        
                    Pd     Pd      Pd              
              Au    PAu     Pd     Pd              
              Pd       Au    Pd                    
        Pd             Pd             Pd           
                 Au     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.292849   -0.002194   10.035803    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087824    2.195347   10.047520    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585997    4.037005   10.753014    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.764361    1.821618   10.810456    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.310659    3.663898   11.619956    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.504170    1.437975   11.564809    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946779    3.301979   12.444333    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193402    1.110549   12.443203    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676589    2.938669   13.295447    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876998    0.723571   13.258637    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404929    2.584147   14.122769    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593193    0.348853   14.110817    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068977    2.215494   14.903195    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279641    0.000976   14.910419    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781380    1.827693   15.757917    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600560    4.055817   15.749320    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499395    1.468444   16.578940    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284789    3.658848   16.562571    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177514    1.116516   17.408877    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964996    3.299106   17.405493    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893567    0.750290   18.192658    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697298    2.935378   18.190304    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592580    0.376552   18.974292    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377882    2.572222   18.962470    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864670    4.393272   10.040801    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656634    6.597598   10.036084    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180524    8.439728   10.829629    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.404435    6.236852   10.779580    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860135    8.056543   11.600767    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080865    5.856245   11.606852    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549052    7.694612   12.451696    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752324    5.519417   12.451345    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286938    7.326054   13.281799    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501314    5.140371   13.313794    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974711    6.961134   14.100609    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167945    4.746901   14.108115    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671794    6.581466   14.912942    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860635    4.406094   14.917577    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374873    6.209102   15.724097    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173929    8.436014   15.731905    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081688    5.832369   16.549152    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895136    8.055841   16.569335    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786968    5.486658   17.395069    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552465    7.690037   17.405579    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482401    5.117988   18.182317    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.248591    7.340134   18.229067    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.168825    4.749109   18.974362    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.992263    6.962587   19.020141    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:40:25  -143.921589  -1.48
iter:   2 21:41:34  -159.428616  -1.47  -1.90
iter:   3 21:42:34  -141.929594  -1.85  -1.64
iter:   4 21:43:35  -139.094353  -2.53  -2.03
iter:   5 21:44:36  -138.726641  -2.84  -2.33
iter:   6 21:45:37  -138.463362  -3.48  -2.41
iter:   7 21:46:40  -138.407052c -3.49  -2.64
iter:   8 21:47:43  -138.383518c -3.89  -2.76
iter:   9 21:48:47  -138.379252c -3.79  -2.88
iter:  10 21:49:50  -138.378553c -4.60  -3.02
iter:  11 21:50:53  -138.371344c -4.76  -3.03
iter:  12 21:51:57  -138.368882c -4.59  -3.16
iter:  13 21:53:00  -138.369526c -4.97  -3.33
iter:  14 21:54:02  -138.369343c -5.10  -3.41
iter:  15 21:55:06  -138.368553c -5.53  -3.58
iter:  16 21:56:09  -138.369230c -5.37  -3.62
iter:  17 21:57:13  -138.368320c -5.71  -3.68
iter:  18 21:58:17  -138.368263c -6.00  -3.83
iter:  19 21:59:21  -138.368174c -6.30  -3.92
iter:  20 22:00:24  -138.367972c -6.34  -4.02c
iter:  21 22:01:27  -138.367894c -6.50  -4.15c
iter:  22 22:02:31  -138.367964c -6.94  -4.24c
iter:  23 22:03:32  -138.367807c -6.94  -4.23c
iter:  24 22:04:27  -138.367889c -7.00  -4.15c
iter:  25 22:05:22  -138.367945c -7.09  -4.36c
iter:  26 22:06:17  -138.367937c -7.23  -4.52c
iter:  27 22:07:20  -138.367971c -7.52c -4.67c

Converged after 27 iterations.

Dipole moment: (-154.652683, 0.245122, -0.040987) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -238.305345
Potential:      +30.587538
External:        +0.000000
XC:             +74.371176
Entropy (-ST):   -2.704580
Local:           -3.669050
--------------------------
Free energy:   -139.720262
Extrapolated:  -138.367971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40368    1.51416
  0   360     -0.39091    1.46564
  0   361     -0.36653    1.36498
  0   362     -0.35184    1.29964

  1   359     -0.34274    1.25770
  1   360     -0.31868    1.14238
  1   361     -0.30352    1.06744
  1   362     -0.29327    1.01630


Fermi level: -0.29001

No gap

Forces in eV/Ang:
  0 Pd    0.16161   -0.08222    0.09915
  1 Pd    0.05211   -0.02234    0.14379
  2 Au    0.10265   -0.07616   -0.12560
  3 Pd    0.01397   -0.00369    0.02664
  4 Pd   -0.10456    0.08183   -0.10957
  5 Au   -0.14962    0.15581   -0.23783
  6 Pd   -0.00344    0.09190    0.11530
  7 Pd   -0.07307    0.00690    0.10075
  8 Au    0.12065   -0.01944   -0.13253
  9 Pd    0.02580   -0.00024    0.00561
 10 Pd   -0.08244   -0.02503   -0.07098
 11 Pd   -0.00106    0.07275   -0.05147
 12 Pd    0.03814    0.03008    0.01714
 13 Au    0.01970   -0.00015    0.05443
 14 Au   -0.01145    0.01601    0.00191
 15 Pd   -0.03605   -0.02803    0.04813
 16 Pd    0.05377   -0.00136   -0.08615
 17 Pd    0.05953   -0.03465   -0.04475
 18 Pd    0.05661    0.01826    0.15345
 19 Pd    0.01489   -0.01801    0.19269
 20 Pd   -0.05605   -0.00435    0.04548
 21 Pd   -0.01635    0.04748    0.00524
 22 Pd    0.00770    0.09021   -0.15398
 23 Pd   -0.03142    0.05851   -0.19142
 24 Pd   -0.05679   -0.02321    0.20042
 25 Pd   -0.04590    0.03755    0.17232
 26 Pd    0.02891   -0.04520    0.00998
 27 Au    0.09420   -0.07073   -0.13725
 28 Pd   -0.12230    0.03576   -0.19624
 29 Pd   -0.04422    0.04605   -0.14948
 30 Pd    0.00576   -0.04284    0.04257
 31 Pd    0.01095   -0.01119    0.04028
 32 Pd   -0.00015   -0.08225   -0.04934
 33 Pd    0.01494   -0.02590   -0.19047
 34 Au   -0.05234    0.02570   -0.00371
 35 Pd    0.01267    0.02226   -0.02560
 36 Pd   -0.00259   -0.04501    0.02945
 37 Pd   -0.01887   -0.01320    0.03608
 38 Pd    0.06865    0.07161    0.11091
 39 Pd   -0.05727   -0.03840    0.10387
 40 Pd    0.00124    0.01327    0.05443
 41 Pd    0.04535   -0.11466    0.01078
 42 Pd    0.05094   -0.06718    0.14706
 43 Pd    0.02138   -0.05403    0.13256
 44 Pd   -0.00220    0.00013   -0.01748
 45 Au   -0.05371    0.05111    0.12219
 46 Pd   -0.06032   -0.01600   -0.21528
 47 Au    0.00164   -0.00861   -0.05934

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Au     Au                 
                          Pd             Pd        
                    Pd             Pd              
              Pd    Pd      PPd    Pd              
              Pd      Pd      Pd                   
        Pd             PPd            Pd           
                 Pd             Pd                 
           Au            PPd             Pd        
                    Pd     Pd      Pd              
              Au    PAu     Pd     Pd              
              Pd       Au    Pd                    
        Pd             Pd             Pd           
                 Au     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.314804   -0.012545   10.055269    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096565    2.191966   10.074822    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.597898    4.029143   10.723928    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760025    1.818944   10.811779    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.304357    3.673631   11.602817    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.490067    1.450860   11.520628    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940703    3.313875   12.455287    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.187758    1.113744   12.452169    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688165    2.937835   13.283279    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876239    0.721581   13.255328    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399572    2.585153   14.119675    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594137    0.353898   14.107551    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072068    2.222660   14.902492    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281748    0.001164   14.915722    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.777572    1.828668   15.762826    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598847    4.057706   15.757976    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508746    1.468845   16.573602    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292771    3.653511   16.558765    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184118    1.122333   17.434577    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964961    3.297180   17.435199    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886456    0.753434   18.197872    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696760    2.941899   18.190183    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594448    0.389530   18.947568    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372963    2.580762   18.928753    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856452    4.389634   10.073498    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.649047    6.602464   10.064408    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184431    8.436733   10.832987    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.420217    6.229896   10.754689    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843085    8.059757   11.569162    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076557    5.860349   11.582151    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546588    7.689324   12.455455    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750160    5.522875   12.454754    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288195    7.315579   13.276761    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506400    5.139405   13.298522    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.968637    6.963963   14.100938    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167249    4.746033   14.107391    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672610    6.573005   14.915772    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856128    4.406362   14.922181    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381356    6.213419   15.734991    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166083    8.433055   15.743596    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.083020    5.827502   16.554446    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905619    8.040818   16.573632    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.796910    5.476482   17.417091    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552599    7.682439   17.428073    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481442    5.115437   18.177782    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.235329    7.348665   18.251176    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.159537    4.744105   18.940280    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.996378    6.961596   19.014456    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:08:49  -139.974693  -2.01
iter:   2 22:09:44  -144.475421  -2.04  -2.17
iter:   3 22:10:39  -140.099783  -2.36  -1.92
iter:   4 22:11:34  -138.551793  -3.16  -2.20
iter:   5 22:12:44  -138.503952  -3.53  -2.80
iter:   6 22:13:57  -138.478927c -4.20  -2.84
iter:   7 22:15:10  -138.473186c -4.52  -3.02
iter:   8 22:16:22  -138.470647c -4.39  -3.12
iter:   9 22:17:35  -138.469235c -4.72  -3.24
iter:  10 22:18:47  -138.472172c -5.23  -3.38
iter:  11 22:19:54  -138.467980c -5.30  -3.31
iter:  12 22:20:57  -138.467611c -5.23  -3.52
iter:  13 22:22:00  -138.467478c -5.56  -3.71
iter:  14 22:23:03  -138.467615c -5.93  -3.78
iter:  15 22:24:06  -138.467289c -6.17  -3.90
iter:  16 22:25:07  -138.467519c -5.98  -3.93
iter:  17 22:26:08  -138.467247c -6.39  -3.98
iter:  18 22:27:09  -138.467248c -6.59  -4.00
iter:  19 22:28:09  -138.467160c -6.92  -4.19c
iter:  20 22:29:10  -138.467191c -6.87  -4.28c
iter:  21 22:30:11  -138.467066c -6.98  -4.37c
iter:  22 22:31:11  -138.467144c -7.40c -4.49c

Converged after 22 iterations.

Dipole moment: (-154.791515, 0.568036, -0.039077) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -239.444356
Potential:      +31.429521
External:        +0.000000
XC:             +74.541233
Entropy (-ST):   -2.690025
Local:           -3.648531
--------------------------
Free energy:   -139.812157
Extrapolated:  -138.467144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41042    1.51345
  0   360     -0.39780    1.46549
  0   361     -0.37141    1.35603
  0   362     -0.35678    1.29056

  1   359     -0.34885    1.25387
  1   360     -0.32641    1.14629
  1   361     -0.30804    1.05540
  1   362     -0.29918    1.01119


Fermi level: -0.29694

No gap

Forces in eV/Ang:
  0 Pd    0.09776   -0.04752    0.06524
  1 Pd    0.00981   -0.01747    0.07732
  2 Au    0.01017    0.01889   -0.09081
  3 Pd    0.01315    0.03449    0.02062
  4 Pd   -0.04896    0.00992   -0.05238
  5 Au   -0.02785   -0.00854   -0.11261
  6 Pd    0.02123    0.03475    0.15064
  7 Pd   -0.10453    0.00632    0.10982
  8 Au    0.02591    0.01960   -0.05404
  9 Pd    0.01897    0.02636    0.05868
 10 Pd   -0.04280   -0.02718   -0.09160
 11 Pd   -0.00649    0.02011   -0.08576
 12 Pd    0.01864   -0.02957    0.07005
 13 Au    0.01223   -0.01830    0.07438
 14 Au    0.02186   -0.01192   -0.03136
 15 Pd   -0.01261   -0.04602   -0.06033
 16 Pd    0.00003   -0.03091   -0.15928
 17 Pd    0.02972   -0.02117   -0.16341
 18 Pd    0.02828   -0.01778    0.05456
 19 Pd    0.05875   -0.02614    0.08770
 20 Pd    0.00048   -0.03443    0.04301
 21 Pd   -0.03746   -0.00402    0.01129
 22 Pd   -0.02152    0.07020   -0.05414
 23 Pd   -0.02744    0.03991   -0.03441
 24 Pd    0.00095   -0.02243    0.08912
 25 Pd    0.00687   -0.00058    0.07170
 26 Pd    0.00328   -0.03304    0.00208
 27 Au   -0.00236   -0.05199   -0.09932
 28 Pd   -0.03982    0.02723   -0.04823
 29 Pd   -0.01008    0.04644   -0.03581
 30 Pd   -0.00151    0.05771    0.05079
 31 Pd    0.00789   -0.03255    0.09331
 32 Pd   -0.02851   -0.02571   -0.02633
 33 Pd   -0.01337   -0.01711   -0.10663
 34 Au   -0.00763    0.02613   -0.03927
 35 Pd   -0.00994    0.04516   -0.03238
 36 Pd    0.01207   -0.00585    0.04077
 37 Pd    0.03745   -0.02132    0.05281
 38 Pd    0.02406    0.02828    0.04298
 39 Pd   -0.00552   -0.01278    0.07235
 40 Pd    0.02617    0.05260    0.00529
 41 Pd   -0.00373   -0.04234   -0.06896
 42 Pd   -0.01294   -0.03449    0.08340
 43 Pd    0.03201   -0.01499    0.04227
 44 Pd    0.01341    0.03348    0.01392
 45 Au    0.02109    0.02118    0.10388
 46 Pd   -0.05098    0.03512   -0.04827
 47 Au   -0.03413    0.00414   -0.03771

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Au     Au                 
                          Pd             Pd        
                    Pd             Pd              
              Pd    Pd      PPd    Pd              
              Pd      Pd      Pd                   
        Pd             PPd            Pd           
                 Pd             Pd                 
           Au            PPd             Pd        
                    Pd     Pd      Pd              
              Au    PAu     Pd     Pd              
              Pd       Au    Pd                    
        Pd             Pd             Pd           
                 Au     Pd      Pd                 
           Pd    Au                                
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.341612   -0.024909   10.079211    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103434    2.187219   10.105644    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604033    4.030054   10.687352    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.756242    1.822039   10.814411    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.298114    3.679097   11.584462    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482539    1.450469   11.473266    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937814    3.325004   12.482664    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170334    1.117738   12.471796    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695035    2.941822   13.272084    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876370    0.723786   13.260957    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393524    2.583864   14.107040    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594190    0.356649   14.094045    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075351    2.223107   14.911911    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284439   -0.001659   14.929334    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.777971    1.826407   15.762870    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597913    4.054514   15.753424    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514521    1.464263   16.548520    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301482    3.647032   16.531180    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191317    1.124253   17.459027    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973429    3.292232   17.466259    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883432    0.751548   18.206930    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691323    2.944410   18.191483    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592280    0.407892   18.922100    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365631    2.591871   18.902017    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.852347    4.383854   10.107443    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.645701    6.604560   10.093007    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186841    8.431761   10.836194    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.429271    6.219561   10.722317    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.827996    8.064806   11.542868    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073868    5.868702   11.561585    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543129    7.696709   12.464443    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748155    5.522228   12.470621    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284855    7.306706   13.271000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508526    5.137687   13.280064    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.965096    6.969254   14.095085    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163754    4.750698   14.103377    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675737    6.566504   14.923181    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858976    4.404230   14.932989    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386699    6.216822   15.744770    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161353    8.430915   15.759736    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088737    5.829749   16.556561    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912733    8.026902   16.565996    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801422    5.465202   17.442818    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556259    7.676134   17.448709    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482798    5.118177   18.176570    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.228742    7.357276   18.282511    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.145915    4.745774   18.912858    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.995107    6.961920   19.006935    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:32:40  -138.863966  -2.03
iter:   2 22:33:42  -139.616567  -2.63  -2.48
iter:   3 22:34:42  -139.060406  -2.95  -2.27
iter:   4 22:35:43  -138.550267  -3.52  -2.39
iter:   5 22:36:44  -138.538187  -3.99  -2.95
iter:   6 22:37:44  -138.531991c -4.32  -3.05
iter:   7 22:38:45  -138.530276c -4.36  -3.15
iter:   8 22:39:46  -138.529642c -4.72  -3.30
iter:   9 22:40:47  -138.528435c -4.98  -3.43
iter:  10 22:41:49  -138.527637c -5.02  -3.58
iter:  11 22:42:49  -138.529037c -5.37  -3.72
iter:  12 22:43:50  -138.527428c -5.74  -3.63
iter:  13 22:44:51  -138.527419c -5.95  -3.82
iter:  14 22:45:54  -138.527341c -5.95  -3.94
iter:  15 22:46:48  -138.527354c -6.24  -4.08c
iter:  16 22:47:41  -138.527355c -6.53  -4.12c
iter:  17 22:48:34  -138.527261c -6.69  -4.18c
iter:  18 22:49:28  -138.527440c -6.93  -4.21c
iter:  19 22:50:21  -138.527376c -6.94  -4.21c
iter:  20 22:51:08  -138.527325c -7.12  -4.37c
iter:  21 22:51:57  -138.527355c -7.21  -4.49c
iter:  22 22:53:00  -138.527339c -7.37  -4.61c
iter:  23 22:54:07  -138.527320c -7.49c -4.75c

Converged after 23 iterations.

Dipole moment: (-154.238792, 1.275675, -0.033838) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -240.432725
Potential:      +32.182456
External:        +0.000000
XC:             +74.691762
Entropy (-ST):   -2.672013
Local:           -3.632806
--------------------------
Free energy:   -139.863327
Extrapolated:  -138.527320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41983    1.50687
  0   360     -0.40765    1.46024
  0   361     -0.37980    1.34376
  0   362     -0.36577    1.28049

  1   359     -0.35969    1.25223
  1   360     -0.33675    1.14214
  1   361     -0.31694    1.04404
  1   362     -0.30988    1.00878


Fermi level: -0.30813

No gap

Forces in eV/Ang:
  0 Pd    0.02953   -0.01924   -0.01349
  1 Pd   -0.01582   -0.00712    0.02262
  2 Au   -0.02247    0.01189   -0.02121
  3 Pd    0.02279    0.04037    0.01200
  4 Pd   -0.01267   -0.02725   -0.00233
  5 Au    0.00138   -0.01760   -0.01007
  6 Pd   -0.01318   -0.02906    0.09577
  7 Pd   -0.02806    0.00471    0.08180
  8 Au    0.00731    0.00284   -0.04705
  9 Pd   -0.02975    0.02908    0.04628
 10 Pd   -0.00879   -0.02802   -0.12254
 11 Pd   -0.00194   -0.00320   -0.09270
 12 Pd    0.00380   -0.04598    0.06568
 13 Au    0.01195   -0.03744    0.03862
 14 Au    0.03438   -0.04209   -0.02058
 15 Pd    0.01908   -0.02236   -0.05616
 16 Pd   -0.03422   -0.01584   -0.08313
 17 Pd    0.00333    0.00946   -0.08102
 18 Pd   -0.01386   -0.01830   -0.00301
 19 Pd    0.01585   -0.00757   -0.00440
 20 Pd    0.03424   -0.04187    0.02982
 21 Pd    0.00021   -0.02826   -0.00210
 22 Pd   -0.02342    0.02776   -0.00218
 23 Pd   -0.02277    0.01467    0.00799
 24 Pd    0.02868   -0.01453   -0.01468
 25 Pd    0.03667   -0.01224   -0.00956
 26 Pd   -0.01698    0.00064    0.01073
 27 Au   -0.04593   -0.03360   -0.02843
 28 Pd    0.03560    0.00990    0.05087
 29 Pd   -0.00583    0.00633    0.04323
 30 Pd    0.01034    0.02022    0.04030
 31 Pd    0.03567    0.00376    0.06732
 32 Pd   -0.05622    0.03446   -0.00770
 33 Pd   -0.03119    0.02454   -0.05991
 34 Au    0.00206    0.00276   -0.02484
 35 Pd   -0.00177    0.04108   -0.03464
 36 Pd    0.01857    0.01916    0.02914
 37 Pd    0.02016    0.01072    0.07339
 38 Pd    0.01367   -0.00751   -0.00175
 39 Pd    0.03266   -0.02787    0.02946
 40 Pd    0.00924    0.03904   -0.03998
 41 Pd   -0.01333    0.01053   -0.06704
 42 Pd   -0.02665    0.01793    0.00393
 43 Pd    0.01072    0.01698   -0.01190
 44 Pd    0.00850    0.02490   -0.00874
 45 Au    0.04532    0.00055    0.05073
 46 Pd   -0.03219    0.03463    0.03475
 47 Au   -0.03130    0.02640   -0.00430

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Au     Au                 
                          Pd             Pd        
                    Pd             Pd              
              Pd    Pd      PPd    Pd              
              Pd       Pd     Pd                   
        Pd             PPd            Pd           
                 Pd             Pd                 
           Au            PPd             Pd        
                    Pd     Pd      Pd              
              Au    PAu     Pd     Pd              
              Pd       Au    Pd                    
        Pd             Pd             Pd           
                 Au     Pd      Pd                 
           Pd    Au                                
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.353770   -0.031200   10.085475    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104162    2.184861   10.119316    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.603858    4.030791   10.672090    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757182    1.827221   10.816414    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.295196    3.677902   11.577901    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.479804    1.449244   11.455147    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933987    3.325013   12.501339    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163115    1.119825   12.486938    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698542    2.942970   13.262612    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871905    0.727461   13.267056    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391075    2.580601   14.088939    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594215    0.356997   14.079366    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076701    2.218639   14.921760    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286760   -0.007020   14.937445    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781697    1.820509   15.761471    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600323    4.051937   15.746863    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512781    1.461498   16.532991    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304735    3.646196   16.515279    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191720    1.123490   17.467627    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976787    3.290106   17.476350    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886303    0.746631   18.213183    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690479    2.942201   18.191329    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589211    0.416958   18.912371    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360482    2.597203   18.892069    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854009    4.380284   10.117391    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648553    6.604080   10.101914    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185666    8.430824   10.838928    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.427710    6.212492   10.708160    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.827203    8.067338   11.539263    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072122    5.871442   11.559161    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543120    7.699890   12.471709    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751731    5.523703   12.482597    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277227    7.308046   13.268340    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505962    5.140723   13.267636    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.963878    6.970939   14.090928    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.162524    4.756353   14.098304    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678988    6.566250   14.928647    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861196    4.405525   14.945243    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390170    6.216542   15.747567    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163532    8.426654   15.768081    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091309    5.833763   16.552311    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.914400    8.023463   16.556839    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800650    5.463802   17.451661    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.558035    7.675995   17.454910    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483930    5.121242   18.174247    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.230741    7.360419   18.298883    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.137663    4.749505   18.906553    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.991859    6.965301   19.004382    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:55:59  -138.593343  -2.60
iter:   2 22:57:17  -138.598600  -3.44  -2.87
iter:   3 22:58:35  -138.730210c -3.74  -2.87
iter:   4 22:59:52  -138.551045c -4.15  -2.61
iter:   5 23:01:10  -138.548915c -4.68  -3.21
iter:   6 23:02:27  -138.547603c -4.87  -3.32
iter:   7 23:03:41  -138.547040c -4.99  -3.42
iter:   8 23:04:54  -138.547155c -5.26  -3.57
iter:   9 23:06:07  -138.549336c -5.37  -3.69
iter:  10 23:07:21  -138.546601c -5.65  -3.50
iter:  11 23:08:26  -138.546356c -5.82  -3.69
iter:  12 23:09:29  -138.546050c -6.01  -3.92
iter:  13 23:10:32  -138.546003c -6.43  -4.06c
iter:  14 23:11:37  -138.545969c -6.61  -4.14c
iter:  15 23:12:39  -138.546057c -6.65  -4.25c
iter:  16 23:13:42  -138.545796c -6.79  -4.18c
iter:  17 23:14:44  -138.545911c -7.11  -4.23c
iter:  18 23:15:46  -138.545857c -7.23  -4.49c
iter:  19 23:16:50  -138.545876c -7.45c -4.55c

Converged after 19 iterations.

Dipole moment: (-153.926340, 1.904112, -0.033804) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -240.286318
Potential:      +32.003622
External:        +0.000000
XC:             +74.693547
Entropy (-ST):   -2.665271
Local:           -3.624092
--------------------------
Free energy:   -139.878512
Extrapolated:  -138.545876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42398    1.50514
  0   360     -0.41127    1.45627
  0   361     -0.38298    1.33740
  0   362     -0.36919    1.27494

  1   359     -0.36414    1.25145
  1   360     -0.34134    1.14198
  1   361     -0.32101    1.04127
  1   362     -0.31392    1.00584


Fermi level: -0.31275

No gap

Forces in eV/Ang:
  0 Pd   -0.00522    0.00803   -0.00933
  1 Pd   -0.01773    0.00113    0.02843
  2 Au   -0.01850   -0.00941    0.00100
  3 Pd   -0.00499    0.01005    0.01862
  4 Pd    0.00621   -0.02581   -0.00413
  5 Au    0.03223   -0.02594   -0.00846
  6 Pd   -0.00024   -0.00830    0.03534
  7 Pd   -0.00139   -0.00944    0.01758
  8 Au   -0.02225    0.00613   -0.00810
  9 Pd   -0.02532    0.00589    0.01476
 10 Pd    0.00688   -0.00559   -0.06292
 11 Pd   -0.00163   -0.00749   -0.06622
 12 Pd   -0.00511   -0.02626    0.07389
 13 Au    0.00012   -0.00766    0.04035
 14 Au    0.01851   -0.00486   -0.01114
 15 Pd    0.01978   -0.01531   -0.03896
 16 Pd   -0.00711    0.00665   -0.04641
 17 Pd   -0.01326   -0.00354   -0.02851
 18 Pd   -0.02144   -0.00461   -0.01024
 19 Pd   -0.00703   -0.00303   -0.01890
 20 Pd    0.01881   -0.00504    0.00390
 21 Pd    0.00178   -0.00136   -0.03067
 22 Pd   -0.00510   -0.00128   -0.00078
 23 Pd   -0.00734    0.00606   -0.01116
 24 Pd    0.00314    0.00122    0.01044
 25 Pd    0.01566    0.00023   -0.01449
 26 Pd    0.00293    0.00874    0.04151
 27 Au   -0.00748   -0.01477    0.00965
 28 Pd    0.02366    0.00083    0.05620
 29 Pd    0.00452   -0.01308    0.05237
 30 Pd    0.01328    0.01792   -0.00384
 31 Pd    0.00077   -0.00640    0.02101
 32 Pd   -0.01941    0.03192   -0.01244
 33 Pd   -0.00928    0.01231   -0.02570
 34 Au   -0.00541    0.00436   -0.03258
 35 Pd   -0.01072    0.01557   -0.02663
 36 Pd    0.01234    0.01384    0.03461
 37 Pd    0.02494   -0.01217    0.04983
 38 Pd    0.00495   -0.01909   -0.00044
 39 Pd    0.02030   -0.02129    0.02709
 40 Pd   -0.00620    0.00858   -0.00473
 41 Pd    0.00633    0.01621   -0.03079
 42 Pd   -0.01234    0.01914   -0.00567
 43 Pd    0.00314    0.02251   -0.00967
 44 Pd   -0.00921    0.01379   -0.03109
 45 Au    0.00960    0.00158    0.00785
 46 Pd   -0.00801    0.01135    0.02014
 47 Au   -0.00433    0.01323   -0.00340

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Au     Au                 
                          Pd             Pd        
                    Pd             Pd              
              Pd    Pd      PPd    Pd              
              Pd       Pd     Pd                   
        Pd             PPd            Pd           
                 Pd             Pd                 
           Au            PPd             Pd        
                    Pd     Pd      Pd              
              Au    PAu     Pd     Pd              
              Pd       Au    Pd                    
        Pd             Pd             Pd           
                 Au     Pd      Pd                 
           Pd    Au                                
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.361116   -0.033945   10.089461    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102687    2.183562   10.133463    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.602165    4.028871   10.661713    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.756144    1.830829   10.820547    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.294125    3.674379   11.572102    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482350    1.445645   11.440135    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931814    3.325374   12.516974    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158538    1.119572   12.497640    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.697669    2.944582   13.255872    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.865988    0.729810   13.271905    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390402    2.578414   14.070550    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594034    0.356532   14.061687    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076858    2.213231   14.938260    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288019   -0.010489   14.948519    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.785882    1.817409   15.759500    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604282    4.048357   15.738387    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512102    1.461290   16.517349    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305020    3.644430   16.502457    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189358    1.123043   17.472938    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977439    3.288318   17.481565    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889694    0.744059   18.217233    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690059    2.941858   18.186279    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587222    0.422466   18.904663    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356427    2.601665   18.881888    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854195    4.378453   10.127823    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651368    6.604491   10.107123    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186191    8.431322   10.847306    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.427797    6.206095   10.700224    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828392    8.069042   11.542821    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071649    5.871214   11.563491    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544903    7.704054   12.474741    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752933    5.523439   12.491925    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271008    7.312365   13.264464    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504007    5.143709   13.256113    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.961765    6.972880   14.083623    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160022    4.761319   14.091643    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682522    6.567314   14.937160    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865956    4.403888   14.959220    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393225    6.213902   15.750142    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166740    8.421107   15.777769    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091728    5.836467   16.550514    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.917408    8.022655   16.548148    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799444    5.464852   17.457594    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559486    7.678610   17.458886    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482845    5.124651   18.167769    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.231562    7.363144   18.310253    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.131548    4.752487   18.902839    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.990160    6.968709   19.001873    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:18:22  -138.644137  -2.67
iter:   2 23:19:24  -139.485272  -3.11  -2.75
iter:   3 23:20:27  -138.632553  -3.39  -2.26
iter:   4 23:21:30  -138.560847  -4.17  -2.78
iter:   5 23:22:31  -138.555387c -4.76  -3.18
iter:   6 23:23:32  -138.554229c -4.92  -3.32
iter:   7 23:24:33  -138.553554c -5.10  -3.45
iter:   8 23:25:34  -138.553940c -5.19  -3.61
iter:   9 23:26:35  -138.553733c -5.63  -3.75
iter:  10 23:27:36  -138.553967c -5.85  -3.70
iter:  11 23:28:38  -138.553224c -5.78  -3.78
iter:  12 23:29:39  -138.553042c -6.08  -4.06c
iter:  13 23:30:41  -138.552989c -6.52  -4.18c
iter:  14 23:31:43  -138.552922c -6.61  -4.29c
iter:  15 23:32:45  -138.552891c -6.74  -4.41c
iter:  16 23:33:46  -138.552876c -7.10  -4.49c
iter:  17 23:34:48  -138.552958c -7.45c -4.49c

Converged after 17 iterations.

Dipole moment: (-153.617708, 2.322770, -0.034621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -239.557803
Potential:      +31.382281
External:        +0.000000
XC:             +74.563900
Entropy (-ST):   -2.660419
Local:           -3.611126
--------------------------
Free energy:   -139.883167
Extrapolated:  -138.552958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42671    1.50438
  0   360     -0.41365    1.45414
  0   361     -0.38496    1.33321
  0   362     -0.37088    1.26925

  1   359     -0.36670    1.24972
  1   360     -0.34470    1.14411
  1   361     -0.32384    1.04079
  1   362     -0.31527    0.99798


Fermi level: -0.31567

No gap

Forces in eV/Ang:
  0 Pd   -0.01139    0.00441   -0.02153
  1 Pd   -0.00201    0.00254   -0.00059
  2 Au   -0.00044   -0.01799    0.01580
  3 Pd   -0.00312   -0.02251    0.01242
  4 Pd    0.00959   -0.00362    0.00460
  5 Au    0.01021    0.00167   -0.00020
  6 Pd   -0.00541   -0.01180   -0.00580
  7 Pd    0.03084   -0.00708   -0.01243
  8 Au   -0.01489   -0.00384    0.01745
  9 Pd   -0.01239    0.00300    0.01595
 10 Pd    0.01624    0.01241    0.01700
 11 Pd    0.00431    0.00323    0.01182
 12 Pd   -0.00880    0.00275   -0.00253
 13 Au    0.00165    0.00371   -0.01255
 14 Au    0.00082   -0.01118   -0.00908
 15 Pd    0.01400    0.00826   -0.01677
 16 Pd   -0.00301    0.01795    0.01537
 17 Pd   -0.01625    0.00723    0.03498
 18 Pd   -0.00607   -0.00191   -0.00161
 19 Pd   -0.02421    0.00551   -0.01851
 20 Pd   -0.00689    0.02594   -0.01924
 21 Pd    0.00325    0.01544   -0.03375
 22 Pd    0.01247   -0.01815    0.00071
 23 Pd   -0.00051   -0.00207   -0.00992
 24 Pd   -0.01330    0.01292    0.00406
 25 Pd    0.00108   -0.00118   -0.01199
 26 Pd    0.00593   -0.00040    0.01963
 27 Au    0.01656    0.00674    0.01977
 28 Pd    0.01522   -0.00817    0.02789
 29 Pd   -0.00339   -0.01992    0.03062
 30 Pd    0.00985   -0.01420   -0.01390
 31 Pd   -0.00188    0.00432   -0.01236
 32 Pd    0.00144    0.01178    0.03108
 33 Pd    0.00186    0.00245    0.03048
 34 Au   -0.00124   -0.01468    0.02543
 35 Pd   -0.00217   -0.02160    0.01770
 36 Pd   -0.00051    0.00240   -0.01269
 37 Pd   -0.01363    0.00760   -0.00770
 38 Pd   -0.00024   -0.00616   -0.02893
 39 Pd    0.00680   -0.00318   -0.01161
 40 Pd   -0.00870   -0.02127    0.00230
 41 Pd    0.00116    0.02125    0.00259
 42 Pd    0.00016    0.01558   -0.01984
 43 Pd   -0.00293    0.01621   -0.00073
 44 Pd   -0.01200   -0.00207   -0.02232
 45 Au   -0.01260    0.00197   -0.00996
 46 Pd    0.01186   -0.00683    0.00745
 47 Au    0.00904    0.00434   -0.00068

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.156    33.156   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    115.167   115.167   1.3% ||
Hamiltonian:                                19.415     0.081   0.0% |
 Atomic:                                     4.961     3.840   0.0% |
  XC Correction:                             1.121     1.121   0.0% |
 Calculate atomic Hamiltonians:              9.634     9.634   0.1% |
 Communicate:                                0.005     0.005   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 4.679     4.679   0.1% |
LCAO initialization:                        98.543     0.325   0.0% |
 LCAO eigensolver:                           6.198     0.002   0.0% |
  Calculate projections:                     0.038     0.038   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.191     0.191   0.0% |
  Orbital Layouts:                           0.387     0.387   0.0% |
  Potential matrix:                          5.500     5.500   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              90.762    90.762   1.0% |
 Set positions (LCAO WFS):                   1.259     0.271   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.695     0.695   0.0% |
  ST tci:                                    0.231     0.231   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.693     0.693   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                8799.826   753.330   8.3% |--|
 Davidson:                                6926.850  1302.596  14.3% |-----|
  Apply H:                                 709.779   696.531   7.6% |--|
   HMM T:                                   13.248    13.248   0.1% |
  Subspace diag:                          1208.464     0.036   0.0% |
   calc_h_matrix:                          889.255   194.071   2.1% ||
    Apply H:                               695.184   680.781   7.5% |--|
     HMM T:                                 14.403    14.403   0.2% |
   diagonalize:                             29.829    29.829   0.3% |
   rotate_psi:                             289.344   289.344   3.2% ||
  calc. matrices:                         2564.862  1203.826  13.2% |----|
   Apply H:                               1361.036  1334.052  14.6% |-----|
    HMM T:                                  26.984    26.984   0.3% |
  diagonalize:                             615.535   615.535   6.8% |--|
  rotate_psi:                              525.614   525.614   5.8% |-|
 Density:                                  707.991     0.007   0.0% |
  Atomic density matrices:                   1.397     1.397   0.0% |
  Mix:                                     262.028   262.028   2.9% ||
  Multipole moments:                         0.104     0.104   0.0% |
  Pseudo density:                          444.455   444.448   4.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              386.783     1.845   0.0% |
  Atomic:                                   70.089    45.435   0.5% |
   XC Correction:                           24.654    24.654   0.3% |
  Calculate atomic Hamiltonians:           211.551   211.551   2.3% ||
  Communicate:                               0.726     0.726   0.0% |
  Poisson:                                   0.972     0.972   0.0% |
  XC 3D grid:                              101.600   101.600   1.1% |
 Orthonormalize:                            24.871     0.003   0.0% |
  calc_s_matrix:                             4.457     4.457   0.0% |
  inverse-cholesky:                          0.472     0.472   0.0% |
  projections:                              13.568    13.568   0.1% |
  rotate_psi_s:                              6.371     6.371   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      42.874    42.874   0.5% |
-------------------------------------------------------------------
Total:                                              9109.709 100.0%

Memory usage: 1.33 GiB
Date: Thu Mar 23 23:35:07 2023
