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

User:   lacmarco@node249.cluster
Date:   Wed Mar 22 17:26:14 2023
Arch:   x86_64
Pid:    52113
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: -9864478.573103

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: 224.55 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 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: 47
Number of atomic orbitals: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Pd             Au              
             Pd     Pd      Au     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PAu                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu    Pd       Pd                
          Au                                      
                          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 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Pd     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 Pd     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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Pd     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 Pd     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 Au     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 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 17:29:49  -173.660461
iter:   2 17:31:03  -166.991607  -1.29  -1.21
iter:   3 17:32:21  -173.477054  -1.54  -1.25
iter:   4 17:33:38  -157.136169  -1.48  -1.23
iter:   5 17:34:56  -146.115685  -0.65  -1.31
iter:   6 17:36:13  -141.522205  -1.44  -1.66
iter:   7 17:37:30  -137.451501  -2.10  -1.82
iter:   8 17:38:47  -135.777767  -2.04  -1.85
iter:   9 17:40:03  -136.383438  -2.53  -1.94
iter:  10 17:41:20  -134.673814  -2.30  -1.94
iter:  11 17:42:36  -134.597303  -2.62  -2.12
iter:  12 17:43:53  -134.569119c -2.86  -2.24
iter:  13 17:45:10  -134.404971c -3.50  -2.27
iter:  14 17:46:27  -134.764555  -3.19  -2.34
iter:  15 17:47:44  -134.276729  -2.95  -2.32
iter:  16 17:49:02  -134.143817  -3.58  -2.47
iter:  17 17:50:19  -134.121102c -3.89  -2.69
iter:  18 17:51:36  -134.109133c -4.27  -2.85
iter:  19 17:52:53  -134.113038c -4.28  -2.92
iter:  20 17:54:10  -134.093749c -4.05  -2.95
iter:  21 17:55:27  -134.098526c -4.76  -3.18
iter:  22 17:56:44  -134.093161c -5.04  -3.26
iter:  23 17:58:02  -134.092963c -5.47  -3.37
iter:  24 17:59:18  -134.092785c -5.66  -3.48
iter:  25 18:00:35  -134.092188c -5.59  -3.52
iter:  26 18:01:53  -134.090900c -5.49  -3.63
iter:  27 18:03:11  -134.091121c -6.08  -4.00
iter:  28 18:04:29  -134.090640c -6.53  -3.94
iter:  29 18:05:48  -134.090931c -6.79  -4.07c
iter:  30 18:07:09  -134.090668c -6.41  -4.09c
iter:  31 18:08:29  -134.090846c -6.87  -4.14c
iter:  32 18:09:49  -134.090822c -7.33  -4.20c
iter:  33 18:11:08  -134.090831c -7.18  -4.23c
iter:  34 18:12:27  -134.090755c -7.01  -4.28c
iter:  35 18:13:46  -134.090422c -6.93  -4.39c
iter:  36 18:15:05  -134.090655c -7.49c -4.25c

Converged after 36 iterations.

Dipole moment: (-156.867180, 0.717861, 0.072485) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -220.679430
Potential:      +21.178324
External:        +0.000000
XC:             +70.347441
Entropy (-ST):   -2.630562
Local:           -3.621709
--------------------------
Free energy:   -135.405936
Extrapolated:  -134.090655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.41036    1.48393
  0   352     -0.40233    1.45261
  0   353     -0.37361    1.33138
  0   354     -0.35136    1.22900

  1   351     -0.36348    1.28555
  1   352     -0.34998    1.22242
  1   353     -0.32397    1.09588
  1   354     -0.30569    1.00479


Fermi level: -0.30474

No gap

Forces in eV/Ang:
  0 Pd    0.15912   -0.14249    0.38595
  1 Pd   -0.01073   -0.03097    0.41620
  2 Pd   -0.00346    0.25540    0.08053
  3 Au   -0.09121   -0.04611   -0.44529
  4 Pd    0.06925    0.14832   -0.22169
  5 Au    0.14165   -0.00568   -0.60741
  6 Pd   -0.23631    0.09745   -0.13162
  7 Pd    0.11068    0.06631   -0.15477
  8 Pd    0.11154    0.05430    0.21499
  9 Pd   -0.04680   -0.12670    0.17951
 10 Pd   -0.06739    0.13581   -0.06078
 11 Pd   -0.16249   -0.01675    0.09941
 12 Pd    0.17456   -0.01203   -0.34393
 13 Au   -0.06417   -0.12972   -0.28455
 14 Pd    0.00532   -0.03517   -0.10418
 15 Pd    0.10836   -0.02615   -0.13018
 16 Pd   -0.17986    0.05687    0.14721
 17 Au   -0.05937    0.20341    0.42323
 18 Au    0.17991   -0.06825    0.87277
 19 Pd    0.19917   -0.27474    0.26471
 20 Pd    0.05647    0.03780    0.01254
 21 Pd    0.08683   -0.10423   -0.05559
 22 Pd   -0.04703    0.17380   -0.33961
 23 Pd   -0.39502   -0.07838   -0.36173
 24 Pd    0.02762    0.05965    0.45774
 25 Pd    0.06404   -0.08063    0.46164
 26 Pd   -0.12290   -0.07368    0.15065
 27 Pd   -0.03092    0.02733    0.17347
 28 Pd   -0.06870   -0.24190   -0.22141
 29 Pd   -0.03657    0.03994   -0.25180
 30 Pd   -0.05407   -0.15050   -0.19603
 31 Pd   -0.00882    0.13154   -0.18936
 32 Pd    0.14015   -0.12517   -0.10079
 33 Pd    0.04947   -0.01000    0.00314
 34 Pd   -0.05738    0.19113   -0.39394
 35 Pd   -0.17764    0.03685   -0.27876
 36 Pd    0.20842    0.00174   -0.37321
 37 Au    0.06606   -0.26230   -0.41372
 38 Pd   -0.11255   -0.02850   -0.01868
 39 Pd    0.02490    0.08434   -0.18685
 40 Au   -0.48369   -0.06297    0.53428
 41 Au    0.08690    0.33757    0.10353
 42 Au    0.34452   -0.19363    0.95831
 43 Pd    0.18437   -0.15375    0.41397
 44 Pd    0.01956    0.04402   -0.17181
 45 Pd   -0.04099   -0.03669   -0.14262
 46 Pd   -0.05304    0.32796   -0.21423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296797   -0.014249   10.038595    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074999    2.195548   10.041620    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587761    4.056389   10.827439    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.783799    1.827594   10.774858    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287810    3.679240   11.616604    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.499864    1.465195   11.578032    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950034    3.307712   12.444998    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.189547    1.105953   12.442683    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701668    2.936957   13.299045    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890648    0.720211   13.295497    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376554    2.578667   14.090855    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571857    0.364765   14.106874    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093528    2.197442   14.881927    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274469   -0.012972   14.887865    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793453    1.828687   15.725288    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598943    4.028235   15.722688    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.467713    1.471451   16.569814    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.274949    3.684749   16.597416    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196470    1.092497   17.461757    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993582    3.270494   17.400950    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900975    0.736662   18.195120    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699197    2.921104   18.188307    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583404    0.383821   18.979292    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343791    2.557248   18.977080    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874020    4.403255   10.045774    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672849    6.587872   10.046164    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166189    8.420771   10.834452    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380201    6.232227   10.836734    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864388    8.037509   11.616632    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072415    5.867047   11.613593    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558630    7.680208   12.438557    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767969    5.509767   12.439224    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294901    7.316300   13.267467    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490647    5.129172   13.277860    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967927    6.981489   14.057539    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160715    4.767415   14.069057    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687286    6.596109   14.878998    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877864    4.371061   14.874948    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372038    6.226645   15.733838    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180969    8.436573   15.717021    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.027703    5.856756   16.608521    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.879948    8.095456   16.565446    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.803304    5.477249   17.470310    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582474    7.679883   17.415876    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487656    5.134573   18.176686    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276787    7.325148   18.179604    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.968361    6.995172   18.991829    ( 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 18:16:57  -145.822251  -1.34
iter:   2 18:18:15  -197.865858  -1.01  -1.73
iter:   3 18:19:32  -141.594543  -1.66  -1.36
iter:   4 18:20:51  -135.934524  -2.09  -1.93
iter:   5 18:22:08  -134.937978  -2.65  -2.20
iter:   6 18:23:26  -134.985797  -3.11  -2.39
iter:   7 18:24:44  -134.593277  -3.03  -2.34
iter:   8 18:26:02  -134.540493  -3.96  -2.62
iter:   9 18:27:20  -134.518158c -3.75  -2.73
iter:  10 18:28:39  -134.502826c -3.88  -2.82
iter:  11 18:29:58  -134.499941c -4.47  -2.99
iter:  12 18:31:16  -134.506140c -4.71  -3.06
iter:  13 18:32:35  -134.501978c -4.89  -2.98
iter:  14 18:33:54  -134.494513c -4.57  -3.10
iter:  15 18:35:13  -134.494876c -4.87  -3.31
iter:  16 18:36:32  -134.495067c -5.24  -3.41
iter:  17 18:37:51  -134.493982c -5.53  -3.45
iter:  18 18:39:09  -134.494025c -5.51  -3.60
iter:  19 18:40:26  -134.498029c -5.44  -3.48
iter:  20 18:41:44  -134.493279c -5.71  -3.46
iter:  21 18:43:02  -134.493146c -6.03  -3.86
iter:  22 18:44:20  -134.493153c -6.42  -3.91
iter:  23 18:45:37  -134.493145c -6.34  -3.97
iter:  24 18:46:57  -134.492797c -6.55  -4.04c
iter:  25 18:48:16  -134.493271c -6.84  -4.13c
iter:  26 18:49:36  -134.492799c -7.01  -4.10c
iter:  27 18:50:56  -134.492899c -7.09  -4.22c
iter:  28 18:52:15  -134.492968c -7.04  -4.36c
iter:  29 18:53:33  -134.493036c -7.20  -4.36c
iter:  30 18:54:51  -134.492942c -7.61c -4.57c

Converged after 30 iterations.

Dipole moment: (-156.317913, 1.817043, 0.061487) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.134967
Potential:      +28.592612
External:        +0.000000
XC:             +70.923038
Entropy (-ST):   -2.623523
Local:           -3.561864
--------------------------
Free energy:   -135.804704
Extrapolated:  -134.492942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.41932    1.48466
  0   352     -0.40421    1.42479
  0   353     -0.37751    1.30951
  0   354     -0.35897    1.22348

  1   351     -0.37338    1.29071
  1   352     -0.35722    1.21515
  1   353     -0.33341    1.09919
  1   354     -0.30940    0.97946


Fermi level: -0.31351

No gap

Forces in eV/Ang:
  0 Pd    0.14489   -0.14293    0.15522
  1 Pd   -0.03354   -0.01769    0.17721
  2 Pd    0.01250    0.02930    0.08998
  3 Au    0.06511   -0.07244   -0.09615
  4 Pd   -0.04745    0.08872   -0.18088
  5 Au   -0.08442    0.05225   -0.27976
  6 Pd   -0.02054    0.02056   -0.07803
  7 Pd   -0.04372    0.02516    0.04718
  8 Pd    0.08073   -0.11479   -0.18097
  9 Pd    0.05591    0.05735   -0.11728
 10 Pd    0.03931   -0.03309   -0.03584
 11 Pd    0.01345    0.04131   -0.13840
 12 Pd   -0.14388   -0.00592    0.05223
 13 Au    0.00407    0.13401    0.07422
 14 Pd   -0.03024    0.04273   -0.03064
 15 Pd   -0.03642    0.05376   -0.02492
 16 Pd    0.19671   -0.00335   -0.12312
 17 Au    0.17494   -0.16494    0.06457
 18 Au   -0.00429   -0.00614    0.28513
 19 Pd    0.13226   -0.06352    0.02305
 20 Pd    0.01579    0.02740    0.02923
 21 Pd   -0.00874   -0.05026   -0.02815
 22 Pd   -0.01412    0.09469   -0.07500
 23 Pd   -0.29037   -0.03784   -0.08743
 24 Pd    0.00350    0.04778    0.24128
 25 Pd    0.04663   -0.02627    0.15942
 26 Pd    0.01087   -0.05015    0.07768
 27 Pd    0.03886   -0.02893    0.07016
 28 Pd   -0.06482    0.03854   -0.19075
 29 Pd   -0.04393    0.02592   -0.22860
 30 Pd   -0.04349    0.05610   -0.01580
 31 Pd   -0.05100    0.00078    0.03864
 32 Pd    0.00781   -0.05638   -0.01839
 33 Pd    0.01826   -0.01640   -0.02451
 34 Pd    0.00797   -0.09223    0.05184
 35 Pd   -0.01509    0.03367    0.02739
 36 Pd   -0.11856   -0.08798    0.03886
 37 Au   -0.09519    0.26091    0.17837
 38 Pd   -0.06682    0.04462   -0.10027
 39 Pd   -0.05985    0.01814   -0.03423
 40 Au    0.24773   -0.12396    0.05442
 41 Au    0.06626   -0.32606   -0.14051
 42 Au   -0.11074   -0.00343    0.26632
 43 Pd    0.06491   -0.00267    0.15372
 44 Pd    0.06486    0.03616    0.00359
 45 Pd   -0.05751    0.02811   -0.00609
 46 Pd   -0.01797    0.26718   -0.08493

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317787   -0.034575   10.066720    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070823    2.192682   10.073090    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589122    4.066475   10.839995    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.788974    1.817974   10.752041    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284112    3.693424   11.589799    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493767    1.471114   11.529651    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941465    3.312650   12.432493    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.187366    1.110610   12.444112    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713961    2.925048   13.283656    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895916    0.723555   13.286576    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379355    2.578378   14.085102    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569167    0.369124   14.093404    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081388    2.196440   14.878993    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273263   -0.000805   14.889038    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790080    1.832728   15.719004    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597549    4.033793   15.716388    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485850    1.472549   16.559368    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.293711    3.670918   16.615989    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.200680    1.089999   17.517705    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014152    3.255929   17.410554    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904287    0.740833   18.198843    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700454    2.912540   18.183583    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580534    0.399364   18.961697    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.299736    2.550804   18.957462    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875150    4.410364   10.085770    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679939    6.582711   10.076756    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164236    8.413019   10.847415    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383904    6.229583   10.849420    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855063    8.035654   11.588688    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066356    5.871102   11.580459    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552165    7.682784   12.431593    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761816    5.513299   12.438756    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299474    7.306477   13.262695    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494062    5.127005   13.275097    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967350    6.975781   14.053251    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154314    4.772289   14.064943    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678972    6.585938   14.873745    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.868539    4.394495   14.884835    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361333    6.231080   15.721705    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174670    8.440886   15.708157    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.043813    5.840713   16.628820    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.889916    8.066426   16.551839    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.799459    5.471785   17.526313    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594836    7.675550   17.444559    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.495700    5.139925   18.172607    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269037    7.327452   18.175165    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.964887    7.034781   18.976362    ( 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 18:56:44  -140.152595  -1.83
iter:   2 18:58:04  -176.897848  -1.26  -1.87
iter:   3 18:59:23  -139.010910  -1.88  -1.46
iter:   4 19:00:42  -135.165939  -2.37  -2.05
iter:   5 19:02:02  -134.754634  -3.06  -2.48
iter:   6 19:03:24  -134.773650  -3.67  -2.71
iter:   7 19:04:45  -134.652145c -3.73  -2.67
iter:   8 19:06:08  -134.647496c -4.45  -2.96
iter:   9 19:07:31  -134.644580c -4.45  -2.99
iter:  10 19:08:53  -134.636550c -4.37  -3.12
iter:  11 19:10:15  -134.636087c -4.90  -3.31
iter:  12 19:11:38  -134.635629c -5.15  -3.38
iter:  13 19:13:00  -134.638002c -5.28  -3.38
iter:  14 19:14:21  -134.634767c -5.31  -3.47
iter:  15 19:15:43  -134.634799c -5.64  -3.61
iter:  16 19:17:04  -134.634651c -5.87  -3.74
iter:  17 19:18:26  -134.634539c -6.12  -3.92
iter:  18 19:19:48  -134.634568c -6.08  -4.02c
iter:  19 19:21:10  -134.634260c -6.37  -4.07c
iter:  20 19:22:31  -134.634591c -6.73  -4.20c
iter:  21 19:23:53  -134.634296c -7.08  -4.15c
iter:  22 19:25:15  -134.634350c -7.12  -4.30c
iter:  23 19:26:37  -134.634318c -6.85  -4.39c
iter:  24 19:27:57  -134.634358c -7.20  -4.52c
iter:  25 19:29:18  -134.634373c -7.53c -4.67c

Converged after 25 iterations.

Dipole moment: (-156.712012, 1.797417, 0.053435) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.260751
Potential:      +28.507061
External:        +0.000000
XC:             +70.992729
Entropy (-ST):   -2.606828
Local:           -3.569998
--------------------------
Free energy:   -135.937787
Extrapolated:  -134.634373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.42890    1.48646
  0   352     -0.41384    1.42692
  0   353     -0.38402    1.29774
  0   354     -0.36543    1.21084

  1   351     -0.38301    1.29309
  1   352     -0.36587    1.21295
  1   353     -0.34094    1.09135
  1   354     -0.31471    0.96048


Fermi level: -0.32262

No gap

Forces in eV/Ang:
  0 Pd    0.09712   -0.09063    0.00477
  1 Pd   -0.00820   -0.03644    0.00411
  2 Pd   -0.00195   -0.04434    0.01421
  3 Au    0.02137   -0.02506   -0.06265
  4 Pd   -0.05450    0.01064   -0.07149
  5 Au   -0.00706    0.01959   -0.13751
  6 Pd    0.04817    0.01416    0.15673
  7 Pd   -0.10057    0.01164    0.12594
  8 Pd   -0.06101   -0.01125   -0.09228
  9 Pd    0.02371    0.06630   -0.08867
 10 Pd    0.01894   -0.00365   -0.08724
 11 Pd    0.04509   -0.00017   -0.12534
 12 Pd   -0.03699    0.04691    0.09493
 13 Au   -0.01920    0.00658    0.10404
 14 Pd    0.01922   -0.00923   -0.04851
 15 Pd   -0.03380    0.01505    0.01831
 16 Pd    0.06187   -0.08455   -0.19495
 17 Au    0.11514   -0.04265   -0.06003
 18 Au   -0.01021    0.00715    0.11979
 19 Pd    0.05602   -0.03103   -0.01659
 20 Pd    0.02778   -0.00728   -0.05045
 21 Pd   -0.04799    0.01935   -0.06277
 22 Pd   -0.03167    0.00022   -0.05864
 23 Pd   -0.14526    0.02146    0.07432
 24 Pd    0.02509   -0.00288    0.02356
 25 Pd    0.03402   -0.00385   -0.03078
 26 Pd    0.05585    0.00306    0.00632
 27 Pd    0.03589   -0.03909   -0.01514
 28 Pd   -0.03528    0.05585   -0.08823
 29 Pd   -0.02558    0.01917   -0.09044
 30 Pd   -0.03875    0.10648    0.16705
 31 Pd   -0.05480   -0.02502    0.18482
 32 Pd   -0.03233    0.03725    0.04704
 33 Pd   -0.03115   -0.01067    0.01342
 34 Pd   -0.03863   -0.02859    0.00719
 35 Pd    0.02333   -0.00811    0.05592
 36 Pd   -0.03154    0.01276    0.09261
 37 Au   -0.02154    0.01498    0.09684
 38 Pd    0.05683   -0.00753   -0.01856
 39 Pd   -0.00902   -0.02003    0.03612
 40 Au    0.05428   -0.05473   -0.02838
 41 Au    0.06516   -0.08450   -0.16560
 42 Au   -0.02585    0.00081    0.13750
 43 Pd   -0.03114    0.02429    0.02581
 44 Pd    0.05244   -0.00706   -0.00978
 45 Pd    0.03766   -0.01927   -0.02193
 46 Pd   -0.03474    0.18066    0.05220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.341174   -0.056581   10.082309    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068040    2.186041   10.090153    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589275    4.066979   10.847493    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792672    1.810398   10.729233    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275890    3.701865   11.567233    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492457    1.475931   11.485006    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942294    3.317685   12.448887    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173604    1.114781   12.460679    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710974    2.919957   13.267802    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900561    0.732597   13.273051    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382180    2.579522   14.069766    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572580    0.370413   14.071973    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074088    2.202665   14.887111    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.269247    0.002723   14.900679    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791725    1.832366   15.708476    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593618    4.037566   15.715108    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498760    1.461539   16.529629    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.316056    3.662586   16.619406    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.203037    1.089258   17.565921    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.032014    3.242779   17.414992    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910173    0.741746   18.193071    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695137    2.910952   18.172189    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574366    0.407119   18.942676    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.258263    2.550600   18.956530    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879508    4.413223   10.109163    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688148    6.579297   10.089095    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169966    8.409776   10.854837    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389953    6.223399   10.853962    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.845828    8.039870   11.563324    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060079    5.875797   11.552558    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543627    7.697015   12.450575    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751673    5.512661   12.462657    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298265    7.306744   13.266458    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491433    5.124582   13.276093    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960855    6.972160   14.047647    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153102    4.773317   14.067895    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674238    6.584221   14.880333    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.863031    4.401461   14.896821    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364266    6.231185   15.714536    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171487    8.440624   15.707795    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.050964    5.826401   16.638834    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.903904    8.048495   16.524635    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.798885    5.467459   17.578204    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597110    7.675512   17.463731    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.506308    5.141365   18.167533    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271187    7.325016   18.168600    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.957989    7.078900   18.975632    ( 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 19:31:14  -135.374935  -2.06
iter:   2 19:32:35  -143.585342  -2.16  -2.34
iter:   3 19:33:53  -135.152040  -2.64  -1.81
iter:   4 19:35:11  -134.731139  -3.20  -2.47
iter:   5 19:36:30  -134.722234  -3.81  -2.94
iter:   6 19:37:48  -134.715046c -4.32  -3.02
iter:   7 19:39:08  -134.712518c -4.35  -3.13
iter:   8 19:40:26  -134.711225c -4.62  -3.31
iter:   9 19:41:45  -134.711887c -5.01  -3.46
iter:  10 19:43:04  -134.710130c -5.17  -3.50
iter:  11 19:44:23  -134.709563c -5.27  -3.49
iter:  12 19:45:42  -134.708873c -5.57  -3.75
iter:  13 19:47:01  -134.708870c -5.91  -3.77
iter:  14 19:48:19  -134.708808c -6.07  -3.94
iter:  15 19:49:39  -134.708952c -6.12  -4.06c
iter:  16 19:50:57  -134.708836c -6.51  -4.16c
iter:  17 19:52:16  -134.709103c -6.74  -4.19c
iter:  18 19:53:35  -134.708863c -6.82  -4.18c
iter:  19 19:54:57  -134.709044c -7.06  -4.29c
iter:  20 19:56:19  -134.708974c -7.01  -4.33c
iter:  21 19:57:40  -134.709007c -7.35  -4.51c
iter:  22 19:59:01  -134.708927c -7.48c -4.64c

Converged after 22 iterations.

Dipole moment: (-156.670439, 2.775793, 0.049647) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.253268
Potential:      +29.205650
External:        +0.000000
XC:             +71.188154
Entropy (-ST):   -2.587760
Local:           -3.555583
--------------------------
Free energy:   -136.002807
Extrapolated:  -134.708927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.43899    1.48778
  0   352     -0.42611    1.43719
  0   353     -0.39196    1.28948
  0   354     -0.37359    1.20328

  1   351     -0.39202    1.28974
  1   352     -0.37754    1.22214
  1   353     -0.34872    1.08161
  1   354     -0.32266    0.95154


Fermi level: -0.33236

No gap

Forces in eV/Ang:
  0 Pd    0.03985   -0.04870   -0.02334
  1 Pd    0.01260   -0.02350    0.00313
  2 Pd   -0.03798   -0.01553   -0.02784
  3 Au   -0.03002    0.03888   -0.04582
  4 Pd    0.02120   -0.03424    0.01144
  5 Au    0.03993   -0.02734   -0.05349
  6 Pd   -0.00940   -0.01554    0.07296
  7 Pd   -0.03386    0.01267    0.05788
  8 Pd   -0.04496    0.02302   -0.01847
  9 Pd   -0.03607    0.02071   -0.01076
 10 Pd   -0.03261    0.02805   -0.06320
 11 Pd    0.00237    0.00858   -0.11503
 12 Pd    0.01859   -0.03402    0.09320
 13 Au    0.05543   -0.03520    0.12252
 14 Pd    0.04301   -0.05544   -0.06197
 15 Pd    0.01649   -0.01980    0.02791
 16 Pd   -0.00014    0.02537   -0.05100
 17 Au   -0.06243   -0.07056   -0.02044
 18 Au   -0.06158    0.03606    0.02655
 19 Pd   -0.01651    0.00572   -0.01569
 20 Pd    0.01637   -0.00319   -0.10511
 21 Pd   -0.01130    0.01093   -0.08221
 22 Pd   -0.02275   -0.03596   -0.07126
 23 Pd   -0.00632    0.04272    0.02101
 24 Pd    0.03122   -0.02950   -0.02895
 25 Pd    0.02395   -0.00211    0.00842
 26 Pd    0.01654    0.03444   -0.01354
 27 Pd   -0.02117   -0.00517   -0.00878
 28 Pd    0.03865   -0.01082   -0.01568
 29 Pd    0.00498   -0.01976    0.02607
 30 Pd   -0.02467    0.01365    0.05906
 31 Pd   -0.00027    0.04015    0.06364
 32 Pd   -0.04232    0.05904    0.02775
 33 Pd   -0.03867    0.02364    0.02108
 34 Pd   -0.05581    0.02416   -0.03015
 35 Pd    0.00817    0.00151   -0.01126
 36 Pd    0.03399   -0.00764    0.10255
 37 Au    0.04397   -0.04338    0.12599
 38 Pd    0.05087   -0.03596    0.03306
 39 Pd    0.02761    0.00594    0.03462
 40 Au    0.06038    0.05456    0.00765
 41 Au   -0.02596   -0.00211   -0.03956
 42 Au   -0.03664    0.07343    0.04815
 43 Pd   -0.03598    0.00679   -0.01842
 44 Pd    0.04603   -0.03254   -0.03239
 45 Pd    0.05002   -0.03145   -0.00839
 46 Pd   -0.00866    0.04279    0.03190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356348   -0.072401   10.088021    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068321    2.180538   10.100269    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584475    4.066716   10.847778    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.790351    1.811969   10.712818    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275846    3.701888   11.558251    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.496755    1.474513   11.457544    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939885    3.317908   12.461669    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164877    1.118390   12.473264    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705859    2.920028   13.258940    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897799    0.738297   13.266682    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378986    2.583719   14.056001    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573350    0.372465   14.048774    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073045    2.199898   14.901006    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.275119    0.000505   14.920108    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797475    1.825403   15.696190    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594588    4.036756   15.717428    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504679    1.461801   16.512839    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.316829    3.649287   16.620682    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196397    1.093384   17.592226    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.038089    3.237354   17.415840    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914601    0.742182   18.177951    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692329    2.910685   18.157235    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569080    0.406917   18.924848    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.238825    2.555251   18.956028    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885121    4.411174   10.118086    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694766    6.577225   10.098442    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173452    8.412261   10.857136    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389404    6.220560   10.856021    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846877    8.039138   11.549776    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058030    5.875169   11.543059    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536910    7.703210   12.462914    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747797    5.518401   12.477915    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293089    7.313196   13.270506    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486041    5.126686   13.278827    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.951384    6.973800   14.040895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152757    4.774496   14.066387    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676533    6.581404   14.894669    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.866087    4.400447   14.917744    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370346    6.226995   15.715178    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173409    8.441995   15.710871    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.062469    5.827180   16.646171    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.906064    8.039602   16.509655    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.793859    5.474893   17.608590    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594870    7.675634   17.471277    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.516621    5.138242   18.160977    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277394    7.320375   18.164760    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.954260    7.103290   18.977361    ( 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 20:00:58  -134.783469  -2.43
iter:   2 20:02:18  -135.074022  -3.21  -2.89
iter:   3 20:03:38  -134.779869c -3.58  -2.50
iter:   4 20:04:58  -134.743397c -4.20  -2.87
iter:   5 20:06:18  -134.742091c -4.56  -3.23
iter:   6 20:07:38  -134.741292c -4.64  -3.27
iter:   7 20:08:58  -134.740517c -4.84  -3.41
iter:   8 20:10:17  -134.740409c -5.18  -3.61
iter:   9 20:11:38  -134.740201c -5.43  -3.71
iter:  10 20:12:58  -134.740639c -5.60  -3.59
iter:  11 20:14:17  -134.739473c -5.79  -3.73
iter:  12 20:15:37  -134.739383c -6.02  -3.96
iter:  13 20:16:57  -134.739356c -6.32  -4.05c
iter:  14 20:18:15  -134.739289c -6.54  -4.10c
iter:  15 20:19:36  -134.739021c -6.52  -4.20c
iter:  16 20:20:55  -134.739359c -6.79  -4.21c
iter:  17 20:22:13  -134.739213c -7.01  -4.25c
iter:  18 20:23:32  -134.739243c -7.22  -4.47c
iter:  19 20:24:52  -134.739270c -7.45c -4.53c

Converged after 19 iterations.

Dipole moment: (-156.224525, 3.699823, 0.052383) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.889221
Potential:      +28.818821
External:        +0.000000
XC:             +71.170200
Entropy (-ST):   -2.578471
Local:           -3.549834
--------------------------
Free energy:   -136.028505
Extrapolated:  -134.739270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.44449    1.48794
  0   352     -0.43389    1.44651
  0   353     -0.39623    1.28402
  0   354     -0.37816    1.19903

  1   351     -0.39813    1.29273
  1   352     -0.38477    1.23053
  1   353     -0.35425    1.08197
  1   354     -0.32819    0.95191


Fermi level: -0.33782

No gap

Forces in eV/Ang:
  0 Pd    0.00351   -0.01194   -0.02624
  1 Pd    0.00298   -0.01609   -0.00222
  2 Pd   -0.01423   -0.01944   -0.01491
  3 Au    0.00451    0.01433   -0.00623
  4 Pd    0.01125   -0.02449    0.02607
  5 Au    0.01557   -0.02046   -0.03364
  6 Pd   -0.00208    0.00191    0.05508
  7 Pd   -0.01406   -0.01206    0.02999
  8 Pd   -0.03249    0.03591   -0.01679
  9 Pd   -0.03970   -0.00041   -0.01573
 10 Pd   -0.02916    0.00585   -0.04070
 11 Pd    0.01817   -0.01012   -0.04561
 12 Pd    0.02389   -0.02014    0.05667
 13 Au    0.01305   -0.02653    0.05058
 14 Pd    0.04909   -0.04525   -0.06053
 15 Pd    0.00631   -0.01781    0.00583
 16 Pd   -0.05981   -0.00226   -0.02119
 17 Au   -0.00863    0.02962   -0.05106
 18 Au   -0.03051   -0.01503    0.01227
 19 Pd   -0.04581    0.02360   -0.00444
 20 Pd   -0.02113    0.02552   -0.10300
 21 Pd   -0.01640    0.01914   -0.07458
 22 Pd    0.00375   -0.01062   -0.05708
 23 Pd    0.02198    0.02420    0.04280
 24 Pd    0.01235   -0.01290   -0.02192
 25 Pd    0.00866    0.00185    0.00396
 26 Pd    0.01884    0.01528    0.00333
 27 Pd   -0.01192   -0.01389    0.02527
 28 Pd    0.02417   -0.00226   -0.01231
 29 Pd    0.00701   -0.01426    0.05052
 30 Pd    0.01842   -0.00693    0.03635
 31 Pd   -0.00811    0.01865    0.04171
 32 Pd   -0.04325    0.03776   -0.00317
 33 Pd   -0.02044    0.03026   -0.00054
 34 Pd   -0.02240    0.01444   -0.03182
 35 Pd    0.01782   -0.00374    0.00611
 36 Pd    0.03546    0.00559    0.06144
 37 Au    0.03269   -0.03084    0.04033
 38 Pd    0.06496   -0.04348    0.03594
 39 Pd    0.02268    0.00286    0.02216
 40 Au   -0.02648   -0.01366   -0.01362
 41 Au   -0.00450    0.06762   -0.03315
 42 Au    0.01470    0.04087    0.02499
 43 Pd   -0.00888   -0.00061   -0.01479
 44 Pd   -0.00174   -0.00573   -0.01996
 45 Pd    0.01054    0.00381   -0.00218
 46 Pd   -0.00352   -0.01554    0.06009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368239   -0.085878   10.089968    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068274    2.174379   10.108829    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579929    4.063911   10.847283    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.791110    1.813529   10.700430    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276458    3.699751   11.553873    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.500272    1.471482   11.430857    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938011    3.319061   12.477253    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156653    1.118837   12.486282    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698864    2.924129   13.248187    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890901    0.742434   13.258367    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373264    2.586453   14.040747    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577134    0.372433   14.026284    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074081    2.195561   14.918455    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279888   -0.002968   14.939847    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808222    1.814963   15.678754    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595372    4.034396   15.719025    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501167    1.460688   16.497174    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.319867    3.644940   16.614132    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.188258    1.092702   17.615258    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.036692    3.236621   17.416313    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913924    0.747142   18.153270    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687725    2.912887   18.136134    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566431    0.407038   18.903888    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.225591    2.560997   18.961480    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890332    4.408923   10.124158    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700762    6.575854   10.107077    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178838    8.415053   10.860544    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388124    6.215983   10.862676    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849796    8.039128   11.536384    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057094    5.873212   11.541440    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535428    7.706865   12.476169    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743053    5.524363   12.494631    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283403    7.321850   13.271934    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480058    5.132367   13.279811    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.942583    6.975569   14.032338    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155178    4.775011   14.067130    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681704    6.579616   14.912813    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871354    4.398789   14.937894    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383443    6.218271   15.719566    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177089    8.443421   15.715486    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.067372    5.822420   16.649285    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.908404    8.040879   16.492799    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.792475    5.484891   17.635816    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593460    7.675468   17.476309    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.523092    5.136391   18.153995    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281541    7.318928   18.161854    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.951039    7.119869   18.986929    ( 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 20:26:46  -134.945268  -2.37
iter:   2 20:28:05  -137.817837  -2.64  -2.58
iter:   3 20:29:27  -134.765842  -3.04  -2.03
iter:   4 20:30:46  -134.768292  -3.83  -3.07
iter:   5 20:32:05  -134.756545c -4.46  -3.02
iter:   6 20:33:23  -134.754258c -4.68  -3.21
iter:   7 20:34:42  -134.753599c -4.79  -3.34
iter:   8 20:36:01  -134.753372c -5.04  -3.51
iter:   9 20:37:20  -134.754600c -5.37  -3.63
iter:  10 20:38:39  -134.753020c -5.66  -3.60
iter:  11 20:39:58  -134.753024c -5.49  -3.69
iter:  12 20:41:17  -134.752503c -5.94  -3.85
iter:  13 20:42:35  -134.752363c -6.16  -3.98
iter:  14 20:43:55  -134.752272c -6.48  -4.09c
iter:  15 20:45:16  -134.752460c -6.54  -4.19c
iter:  16 20:46:37  -134.752004c -6.57  -4.16c
iter:  17 20:47:57  -134.752246c -6.70  -4.10c
iter:  18 20:49:18  -134.752252c -7.15  -4.45c
iter:  19 20:50:35  -134.752276c -7.43c -4.55c

Converged after 19 iterations.

Dipole moment: (-155.432738, 4.718195, 0.055543) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.374379
Potential:      +28.345720
External:        +0.000000
XC:             +71.106768
Entropy (-ST):   -2.570947
Local:           -3.544911
--------------------------
Free energy:   -136.037750
Extrapolated:  -134.752276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.44786    1.48780
  0   352     -0.43844    1.45111
  0   353     -0.39813    1.27707
  0   354     -0.38094    1.19602

  1   351     -0.40171    1.29353
  1   352     -0.39015    1.23986
  1   353     -0.35816    1.08446
  1   354     -0.33215    0.95468


Fermi level: -0.34122

No gap

Forces in eV/Ang:
  0 Pd   -0.01770    0.01518   -0.01053
  1 Pd    0.00386   -0.00321    0.01218
  2 Pd    0.01162   -0.00337   -0.00342
  3 Au    0.00775   -0.00181    0.02068
  4 Pd    0.00285   -0.01705    0.04344
  5 Au    0.01186   -0.01767    0.00197
  6 Pd   -0.00396    0.00303   -0.00007
  7 Pd    0.00390   -0.00944   -0.01186
  8 Pd   -0.00163    0.02390    0.00687
  9 Pd   -0.01334   -0.01823    0.00885
 10 Pd   -0.01776   -0.00969    0.00656
 11 Pd    0.01063   -0.01381   -0.00489
 12 Pd    0.01964   -0.01352   -0.00590
 13 Au   -0.00981   -0.01049   -0.00642
 14 Pd    0.00023    0.01806   -0.06032
 15 Pd    0.02319    0.00210   -0.03560
 16 Pd   -0.01718    0.03279    0.02759
 17 Au   -0.04491   -0.00735   -0.00678
 18 Au   -0.04075    0.00688   -0.01005
 19 Pd   -0.04478    0.02404    0.00840
 20 Pd   -0.01270    0.00559   -0.03910
 21 Pd    0.00151    0.01511   -0.02854
 22 Pd    0.00712    0.01717   -0.01548
 23 Pd    0.03417    0.01179   -0.01223
 24 Pd   -0.01229    0.00331    0.00882
 25 Pd   -0.00173   -0.00612    0.00885
 26 Pd    0.00034   -0.01307   -0.00006
 27 Pd    0.00394   -0.01067    0.02157
 28 Pd    0.01483   -0.00414    0.01079
 29 Pd    0.00660   -0.00770    0.06098
 30 Pd    0.02813   -0.02128   -0.01358
 31 Pd    0.00229    0.00328   -0.01138
 32 Pd   -0.00633   -0.00648    0.01143
 33 Pd    0.00535    0.00554    0.01804
 34 Pd    0.00806    0.01844   -0.00289
 35 Pd    0.00554   -0.00580   -0.00899
 36 Pd    0.03456    0.00263    0.00863
 37 Au    0.02030   -0.01553   -0.02652
 38 Pd    0.01946   -0.00340    0.00245
 39 Pd    0.00298   -0.02887   -0.02478
 40 Au   -0.00827    0.03860    0.02105
 41 Au   -0.02913    0.00949    0.02557
 42 Au    0.00591    0.02761   -0.00590
 43 Pd    0.01863   -0.01662   -0.00992
 44 Pd   -0.02513    0.00750    0.00450
 45 Pd   -0.00788    0.00947    0.01480
 46 Pd   -0.00287   -0.03220   -0.00114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365714   -0.083770   10.087302    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068795    2.174036   10.108573    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580852    4.062693   10.846351    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.791994    1.813849   10.703804    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276897    3.697200   11.559475    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.501431    1.469376   11.432953    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938158    3.319056   12.478157    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156823    1.117527   12.485611    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697955    2.927006   13.248570    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889058    0.740765   13.258931    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371221    2.585306   14.041231    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578716    0.370934   14.025411    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076173    2.193927   14.919267    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279320   -0.004252   14.940327    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808894    1.816151   15.672513    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597559    4.034308   15.716000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498728    1.463876   16.499778    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.314991    3.644426   16.611701    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.183440    1.093364   17.611422    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030878    3.240157   17.416365    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912193    0.747880   18.148120    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687537    2.914931   18.132690    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567373    0.407934   18.902761    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.231026    2.562699   18.961807    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889179    4.408833   10.123050    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700397    6.575548   10.106559    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179313    8.414268   10.860032    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388288    6.214821   10.864546    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851927    8.039149   11.538358    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058051    5.872085   11.549268    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538685    7.704800   12.475554    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743392    5.524639   12.494152    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281897    7.322083   13.273218    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480201    5.133380   13.281573    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.943271    6.977273   14.032563    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156395    4.774260   14.066904    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685256    6.580067   14.915207    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.873800    4.397064   14.936458    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386491    6.217378   15.720542    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177739    8.440441   15.713855    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.066970    5.826504   16.649716    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.905034    8.042531   16.495145    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.792570    5.488638   17.632329    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594607    7.674208   17.473740    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.520374    5.136869   18.154627    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281063    7.319971   18.163689    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.950951    7.114867   18.988214    ( 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 20:52:23  -134.799965  -3.47
iter:   2 20:53:41  -135.121547  -3.46  -2.89
iter:   3 20:55:00  -134.807322c -3.76  -2.47
iter:   4 20:56:18  -134.757164  -4.57  -2.85
iter:   5 20:57:37  -134.755153c -5.50  -3.49
iter:   6 20:58:56  -134.754802c -5.70  -3.70
iter:   7 21:00:14  -134.754825c -5.91  -3.84
iter:   8 21:01:33  -134.754818c -6.02  -3.97
iter:   9 21:02:52  -134.754982c -6.41  -4.14c
iter:  10 21:04:11  -134.754716c -6.64  -4.19c
iter:  11 21:05:30  -134.754942c -6.78  -4.11c
iter:  12 21:06:48  -134.754853c -6.94  -4.32c
iter:  13 21:08:08  -134.754819c -7.02  -4.45c
iter:  14 21:09:26  -134.754781c -7.53c -4.59c

Converged after 14 iterations.

Dipole moment: (-155.452849, 4.698424, 0.056092) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.151504
Potential:      +28.183836
External:        +0.000000
XC:             +71.044521
Entropy (-ST):   -2.572825
Local:           -3.545221
--------------------------
Free energy:   -136.041194
Extrapolated:  -134.754781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.44639    1.48713
  0   352     -0.43716    1.45114
  0   353     -0.39663    1.27615
  0   354     -0.37951    1.19538

  1   351     -0.40045    1.29368
  1   352     -0.38902    1.24063
  1   353     -0.35719    1.08607
  1   354     -0.33104    0.95560


Fermi level: -0.33993

No gap

Forces in eV/Ang:
  0 Pd   -0.00108    0.00308    0.00389
  1 Pd    0.00560    0.00187    0.01577
  2 Pd    0.01428   -0.00162    0.00375
  3 Au    0.00527   -0.00386    0.01408
  4 Pd   -0.00476   -0.00589    0.02274
  5 Au    0.00104   -0.00318    0.00308
  6 Pd   -0.00360   -0.00474   -0.02218
  7 Pd    0.00610   -0.00411   -0.00877
  8 Pd    0.01698   -0.00037   -0.00982
  9 Pd    0.00164   -0.01279   -0.00419
 10 Pd    0.00631   -0.02248    0.01022
 11 Pd    0.00621   -0.00988    0.01459
 12 Pd   -0.00825   -0.00218   -0.01514
 13 Au   -0.01274    0.01559   -0.01185
 14 Pd   -0.00941    0.01123   -0.00640
 15 Pd    0.00868    0.01268   -0.01761
 16 Pd   -0.01443   -0.00582    0.01023
 17 Au   -0.00100    0.02299   -0.00691
 18 Au   -0.00221   -0.00429   -0.00626
 19 Pd   -0.01704    0.01242    0.00016
 20 Pd   -0.00837    0.00130   -0.01131
 21 Pd   -0.00140    0.00745   -0.01123
 22 Pd   -0.00354    0.01656   -0.00512
 23 Pd   -0.00014    0.01045   -0.00968
 24 Pd   -0.01390    0.00377    0.02001
 25 Pd   -0.00048   -0.01131    0.01010
 26 Pd   -0.00721   -0.01876   -0.00101
 27 Pd    0.01010   -0.00188    0.00665
 28 Pd    0.00044   -0.00237    0.00639
 29 Pd    0.00138   -0.00033    0.02930
 30 Pd    0.01069   -0.01151   -0.02034
 31 Pd    0.00895    0.00347   -0.01707
 32 Pd    0.00812   -0.01383   -0.00048
 33 Pd    0.00987   -0.00626    0.00032
 34 Pd    0.02665   -0.00347    0.01256
 35 Pd    0.00698   -0.00829    0.01489
 36 Pd   -0.00707    0.00661   -0.00954
 37 Au   -0.01001    0.02135   -0.00550
 38 Pd    0.00567    0.00190    0.00455
 39 Pd   -0.01335   -0.00800   -0.01509
 40 Au   -0.01427   -0.01444    0.00347
 41 Au    0.00542    0.01401    0.00721
 42 Au    0.00028    0.00075   -0.00521
 43 Pd    0.00705   -0.00553   -0.00177
 44 Pd   -0.01930    0.00371    0.00803
 45 Pd   -0.00929    0.01832    0.01560
 46 Pd   -0.00362    0.00244   -0.00371

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.774    35.774   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    146.302   146.302   1.1% |
Hamiltonian:                                23.245     0.119   0.0% |
 Atomic:                                     3.577     2.329   0.0% |
  XC Correction:                             1.248     1.248   0.0% |
 Calculate atomic Hamiltonians:             12.737    12.737   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 6.737     6.737   0.1% |
LCAO initialization:                       125.250     0.502   0.0% |
 LCAO eigensolver:                           9.019     0.002   0.0% |
  Calculate projections:                     0.062     0.062   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.595     0.595   0.0% |
  Potential matrix:                          8.263     8.263   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                             114.005   114.005   0.8% |
 Set positions (LCAO WFS):                   1.725     0.384   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.927     0.927   0.0% |
  ST tci:                                    0.327     0.327   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                0.747     0.747   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                               13021.124   375.854   2.8% ||
 Davidson:                               11139.420  2115.551  15.8% |-----|
  Apply H:                                1123.440  1106.919   8.3% |--|
   HMM T:                                   16.521    16.521   0.1% |
  Subspace diag:                          1909.735     0.045   0.0% |
   calc_h_matrix:                         1405.419   307.198   2.3% ||
    Apply H:                              1098.221  1080.876   8.1% |--|
     HMM T:                                 17.346    17.346   0.1% |
   diagonalize:                             35.681    35.681   0.3% |
   rotate_psi:                             468.589   468.589   3.5% ||
  calc. matrices:                         4123.119  1893.164  14.1% |-----|
   Apply H:                               2229.955  2196.795  16.4% |------|
    HMM T:                                  33.160    33.160   0.2% |
  diagonalize:                             966.720   966.720   7.2% |--|
  rotate_psi:                              900.856   900.856   6.7% |--|
 Density:                                  932.280     0.009   0.0% |
  Atomic density matrices:                   2.554     2.554   0.0% |
  Mix:                                     348.198   348.198   2.6% ||
  Multipole moments:                         0.173     0.173   0.0% |
  Pseudo density:                          581.345   581.337   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              535.057     2.918   0.0% |
  Atomic:                                   88.586    59.905   0.4% |
   XC Correction:                           28.680    28.680   0.2% |
  Calculate atomic Hamiltonians:           288.775   288.775   2.2% ||
  Communicate:                               0.105     0.105   0.0% |
  Poisson:                                   1.370     1.370   0.0% |
  XC 3D grid:                              153.303   153.303   1.1% |
 Orthonormalize:                            38.513     0.003   0.0% |
  calc_s_matrix:                             6.357     6.357   0.0% |
  inverse-cholesky:                          0.694     0.694   0.0% |
  projections:                              21.262    21.262   0.2% |
  rotate_psi_s:                             10.197    10.197   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      61.407    61.407   0.5% |
-------------------------------------------------------------------
Total:                                             13413.901 100.0%

Memory usage: 1.33 GiB
Date: Wed Mar 22 21:09:48 2023
