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

User:   lacmarco@node424.cluster
Date:   Fri Mar 24 16:44:25 2023
Arch:   x86_64
Pid:    31116
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: -10381091.531122

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: 222.32 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                APd    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 Pd     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 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 Au     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 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Pd     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 16:48:30  -181.212050
iter:   2 16:49:57  -168.221454  -1.25  -1.19
iter:   3 16:51:26  -160.916346  -1.62  -1.27
iter:   4 16:52:55  -181.730133  -0.70  -1.31
iter:   5 16:54:29  -146.882743  -1.13  -1.37
iter:   6 16:55:59  -142.818086  -1.87  -1.73
iter:   7 16:57:28  -142.662601  -2.12  -1.80
iter:   8 16:58:57  -139.559938  -2.09  -1.89
iter:   9 17:00:25  -139.299410  -2.64  -2.02
iter:  10 17:01:54  -139.284368c -2.78  -2.10
iter:  11 17:03:23  -139.399698c -2.81  -2.19
iter:  12 17:04:52  -138.897537  -3.22  -2.18
iter:  13 17:06:22  -138.878743  -2.85  -2.37
iter:  14 17:07:51  -138.800049c -3.61  -2.52
iter:  15 17:09:25  -138.741960c -4.07  -2.61
iter:  16 17:10:56  -138.730498c -4.13  -2.75
iter:  17 17:12:38  -138.714875c -3.90  -2.89
iter:  18 17:14:10  -138.709563c -4.27  -3.05
iter:  19 17:15:58  -138.706055c -4.85  -3.20
iter:  20 17:17:32  -138.705934c -5.12  -3.34
iter:  21 17:19:05  -138.706007c -5.20  -3.42
iter:  22 17:20:37  -138.705771c -5.57  -3.46
iter:  23 17:22:10  -138.705813c -6.00  -3.60
iter:  24 17:23:47  -138.705554c -5.94  -3.66
iter:  25 17:25:23  -138.704992c -5.97  -3.70
iter:  26 17:26:54  -138.705049c -6.27  -3.89
iter:  27 17:28:24  -138.704801c -6.43  -4.00c
iter:  28 17:29:55  -138.704868c -6.84  -4.07c
iter:  29 17:31:30  -138.704817c -6.88  -4.16c
iter:  30 17:33:18  -138.704758c -6.87  -4.26c
iter:  31 17:34:51  -138.704734c -7.25  -4.32c
iter:  32 17:36:24  -138.704771c -7.63c -4.42c

Converged after 32 iterations.

Dipole moment: (-156.989314, 0.237125, -0.078140) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -243.037700
Potential:      +36.651402
External:        +0.000000
XC:             +72.391320
Entropy (-ST):   -2.648503
Local:           -3.385542
--------------------------
Free energy:   -140.029023
Extrapolated:  -138.704771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44360    1.51657
  0   358     -0.43477    1.48348
  0   359     -0.39025    1.29581
  0   360     -0.35173    1.11183

  1   357     -0.36278    1.16601
  1   358     -0.35007    1.10363
  1   359     -0.32991    1.00322
  1   360     -0.32193    0.96334


Fermi level: -0.32927

No gap

Forces in eV/Ang:
  0 Pd   -0.05896    0.14195    0.32146
  1 Pd    0.04891    0.06612    0.43814
  2 Au    0.05487   -0.43731   -0.33054
  3 Pd   -0.03201    0.03820    0.11009
  4 Pd    0.17230   -0.14411   -0.13336
  5 Pd    0.00730   -0.04788   -0.18016
  6 Pd   -0.08716    0.04425   -0.04380
  7 Pd   -0.12799    0.23535   -0.09396
  8 Pd   -0.00993   -0.12609    0.22803
  9 Pd    0.06987    0.21013    0.14416
 10 Pd   -0.04737    0.15068    0.02093
 11 Pd   -0.07040    0.15785    0.01159
 12 Pd    0.04677    0.07269   -0.24882
 13 Au   -0.00539   -0.00063   -0.04733
 14 Pd    0.03699   -0.01385   -0.13269
 15 Pd   -0.04512    0.05794   -0.05969
 16 Pd   -0.03371    0.04821   -0.13807
 17 Pd   -0.03571    0.09153   -0.13499
 18 Pd    0.11664   -0.15569    0.25052
 19 Au    0.07492   -0.06545    0.55733
 20 Pd   -0.14585    0.03739   -0.14175
 21 Pd   -0.06781    0.14259   -0.14271
 22 Au    0.02870   -0.00869    0.11393
 23 Au    0.06689    0.08814    0.08928
 24 Pd   -0.12435   -0.09490    0.36358
 25 Au   -0.25280    0.17374   -0.13881
 26 Au    0.17404    0.08003   -0.39284
 27 Au    0.33740   -0.10370   -0.36670
 28 Pd    0.06248    0.14351   -0.28179
 29 Pd    0.06702   -0.21492   -0.25418
 30 Pd   -0.17057    0.22701    0.07083
 31 Pd   -0.21423   -0.02823    0.11606
 32 Pd   -0.00409   -0.11749    0.22748
 33 Pd    0.07189   -0.07879    0.39952
 34 Au    0.02792   -0.01133    0.05649
 35 Pd   -0.09597   -0.13978    0.04476
 36 Pd    0.06712   -0.16749   -0.03153
 37 Pd    0.11515   -0.08492   -0.19574
 38 Pd   -0.01783   -0.12147    0.04926
 39 Pd   -0.00001    0.08960    0.10962
 40 Pd   -0.13259   -0.03585    0.01310
 41 Pd    0.08506    0.00781   -0.08741
 42 Pd    0.26982   -0.04704    0.14299
 43 Pd    0.14416   -0.20730    0.23399
 44 Pd   -0.02593    0.14682   -0.21187
 45 Pd   -0.13445   -0.01504   -0.18008
 46 Pd   -0.11659    0.07795   -0.25817
 47 Au   -0.08281   -0.06544    0.06197

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.274990    0.014195   10.032146    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080963    2.205257   10.043814    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.593594    3.987118   10.786332    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789720    1.836025   10.830396    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.298116    3.649998   11.625437    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486430    1.460975   11.620757    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964949    3.302392   12.453780    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165680    1.122857   12.448764    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689521    2.918918   13.300350    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902314    0.753894   13.291963    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378555    2.580154   14.099026    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581067    0.382226   14.098092    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080749    2.205914   14.891438    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280347   -0.000063   14.911587    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796619    1.830820   15.722437    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583595    4.036644   15.729737    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482329    1.470585   16.541286    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277315    3.673562   16.541594    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190143    1.083753   17.399531    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981157    3.291423   17.430213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880743    0.736621   18.179691    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683733    2.945786   18.179596    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590977    0.365572   19.024646    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389982    2.573900   19.022181    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858824    4.387800   10.036358    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.641164    6.613309    9.986119    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.195883    8.436143   10.780102    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.417033    6.219124   10.782717    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877506    8.076050   11.610594    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082774    5.841562   11.613355    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546980    7.717958   12.465243    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747429    5.493789   12.469766    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280477    7.317067   13.300295    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492889    5.122293   13.317498    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976457    6.961243   14.102582    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168882    4.749753   14.101409    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673156    6.579186   14.913166    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882774    4.388798   14.896746    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381510    6.217347   15.740633    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178478    8.437100   15.746669    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.062813    5.859468   16.556403    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879764    8.062480   16.546352    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795833    5.491909   17.388778    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578453    7.674527   17.397879    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483107    5.144854   18.172680    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267441    7.327313   18.175859    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166820    4.771526   18.987436    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.965384    6.955832   19.019450    ( 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 17:38:36  -140.978022  -1.69
iter:   2 17:40:09  -141.199538  -2.21  -2.12
iter:   3 17:41:40  -141.792551  -2.36  -2.06
iter:   4 17:43:17  -139.217488  -2.84  -2.03
iter:   5 17:44:46  -138.981460  -3.39  -2.49
iter:   6 17:46:22  -138.955417c -3.69  -2.74
iter:   7 17:47:54  -138.932650c -3.68  -2.80
iter:   8 17:49:26  -138.929852c -4.20  -3.01
iter:   9 17:50:59  -138.924838c -4.57  -3.08
iter:  10 17:52:34  -138.924591c -4.86  -3.19
iter:  11 17:54:25  -138.922242c -5.06  -3.24
iter:  12 17:55:58  -138.922751c -5.06  -3.34
iter:  13 17:57:30  -138.923148c -5.26  -3.46
iter:  14 17:59:03  -138.922929c -5.54  -3.61
iter:  15 18:00:47  -138.922743c -5.55  -3.72
iter:  16 18:02:34  -138.922185c -5.94  -3.72
iter:  17 18:04:16  -138.922264c -6.20  -3.83
iter:  18 18:05:53  -138.921761c -6.01  -3.84
iter:  19 18:07:31  -138.921664c -6.32  -3.97
iter:  20 18:09:05  -138.921593c -6.68  -4.08c
iter:  21 18:10:42  -138.921583c -6.94  -4.14c
iter:  22 18:12:23  -138.921726c -6.73  -4.18c
iter:  23 18:14:03  -138.921689c -7.00  -4.22c
iter:  24 18:15:51  -138.921803c -7.06  -4.27c
iter:  25 18:17:29  -138.921776c -7.39  -4.42c
iter:  26 18:19:07  -138.921719c -6.94  -4.52c
iter:  27 18:20:45  -138.921685c -7.63c -4.72c

Converged after 27 iterations.

Dipole moment: (-157.932953, 0.124797, -0.068939) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -249.012930
Potential:      +41.561166
External:        +0.000000
XC:             +73.273150
Entropy (-ST):   -2.640975
Local:           -3.422584
--------------------------
Free energy:   -140.242173
Extrapolated:  -138.921685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44263    1.48666
  0   358     -0.43817    1.46947
  0   359     -0.39641    1.29183
  0   360     -0.36213    1.12845

  1   357     -0.37192    1.17628
  1   358     -0.35690    1.10265
  1   359     -0.33769    1.00699
  1   360     -0.32925    0.96476


Fermi level: -0.33630

No gap

Forces in eV/Ang:
  0 Pd   -0.01384    0.03351    0.22522
  1 Pd    0.04168    0.04210    0.19446
  2 Au    0.08638    0.00485   -0.08520
  3 Pd   -0.00482   -0.00111    0.08854
  4 Pd   -0.05961    0.03177   -0.09511
  5 Pd   -0.04532    0.01947   -0.08996
  6 Pd   -0.00910    0.03265    0.08257
  7 Pd   -0.00551   -0.01922    0.04646
  8 Pd    0.05366    0.02989   -0.02412
  9 Pd   -0.05156   -0.03869   -0.03263
 10 Pd   -0.02382    0.00167   -0.02508
 11 Pd    0.00192    0.00713   -0.03006
 12 Pd    0.01097    0.05576    0.04564
 13 Au   -0.00751    0.03263    0.06504
 14 Pd   -0.05036    0.03660    0.05381
 15 Pd   -0.04474   -0.03076    0.01995
 16 Pd    0.05691   -0.00450    0.03889
 17 Pd    0.05475   -0.10777   -0.03521
 18 Pd   -0.02912   -0.01127    0.09751
 19 Au   -0.00959    0.01681    0.19831
 20 Pd    0.03028   -0.04492   -0.05820
 21 Pd    0.06363    0.00557   -0.08148
 22 Au   -0.01461    0.03289   -0.02691
 23 Au   -0.00805    0.06515   -0.03644
 24 Pd   -0.01870   -0.05467    0.20421
 25 Au   -0.03570   -0.02296    0.05574
 26 Au    0.08785   -0.03973   -0.09366
 27 Au   -0.01166   -0.09320   -0.09894
 28 Pd   -0.05447    0.07690   -0.11693
 29 Pd   -0.02026    0.01977   -0.09838
 30 Pd   -0.02286   -0.04993   -0.01812
 31 Pd    0.07563   -0.00873   -0.05488
 32 Pd    0.03353   -0.01175   -0.06652
 33 Pd   -0.01757   -0.00433   -0.13273
 34 Au   -0.03518    0.02714   -0.05473
 35 Pd    0.04357   -0.01776   -0.03062
 36 Pd    0.00976    0.00287    0.00469
 37 Pd   -0.04805   -0.05898    0.08146
 38 Pd    0.00017    0.02188    0.00154
 39 Pd   -0.00544    0.04608   -0.00112
 40 Pd    0.08443   -0.06304   -0.03748
 41 Pd    0.09609   -0.04678    0.03733
 42 Pd    0.02790    0.00958    0.06620
 43 Pd    0.01454   -0.00786    0.11021
 44 Pd    0.00358    0.00228   -0.07556
 45 Pd   -0.03800   -0.00359   -0.06838
 46 Pd   -0.13253    0.07661   -0.14737
 47 Au   -0.05275    0.00596   -0.04122

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.272307    0.020676   10.064306    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086724    2.211377   10.074475    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604695    3.979806   10.770401    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788579    1.836583   10.842745    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.294241    3.651121   11.611899    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481255    1.462392   11.606978    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962314    3.307012   12.462657    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162728    1.124848   12.452510    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695624    2.920145   13.301635    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897536    0.753152   13.290740    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374913    2.583065   14.096466    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580023    0.385905   14.094782    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082876    2.213752   14.892297    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279371    0.003745   14.918349    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791390    1.834855   15.726345    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577544    4.034087   15.730997    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488385    1.470927   16.543351    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283082    3.662593   16.535040    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188835    1.079629   17.415461    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981385    3.292211   17.463473    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881660    0.732036   18.170323    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689961    2.949007   18.167485    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.589783    0.369266   19.023549    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.390244    2.583116   19.019524    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854394    4.379690   10.066818    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.632430    6.613752    9.990144    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.209304    8.432934   10.762058    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.421747    6.206344   10.764526    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872256    8.087639   11.591828    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081609    5.840004   11.597258    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541230    7.716203   12.464397    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752423    5.492258   12.465432    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284328    7.313574   13.296606    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492127    5.120366   13.309158    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972842    6.964216   14.097193    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172253    4.745156   14.098631    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675508    6.576504   14.913147    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879224    4.380362   14.902756    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381208    6.217720   15.741701    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177841    8.444108   15.748513    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070308    5.851442   16.552251    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892546    8.057144   16.549147    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803961    5.492183   17.399104    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582753    7.669872   17.414998    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483059    5.147767   18.160016    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260570    7.326622   18.164608    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.149202    4.781899   18.965531    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.957717    6.955350   19.015740    ( 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 18:23:07  -139.392326  -2.33
iter:   2 18:24:44  -140.345161  -2.62  -2.47
iter:   3 18:26:21  -139.460802  -2.91  -2.21
iter:   4 18:27:57  -138.993617  -3.66  -2.42
iter:   5 18:29:37  -138.988625  -4.13  -3.07
iter:   6 18:31:32  -138.984105c -4.58  -3.11
iter:   7 18:33:19  -138.981578c -4.63  -3.24
iter:   8 18:35:11  -138.981340c -4.85  -3.40
iter:   9 18:36:48  -138.981249c -5.28  -3.52
iter:  10 18:38:21  -138.984552c -5.18  -3.63
iter:  11 18:40:03  -138.980951c -5.52  -3.38
iter:  12 18:41:36  -138.980872c -5.69  -3.80
iter:  13 18:43:06  -138.980726c -6.14  -3.91
iter:  14 18:44:43  -138.980634c -6.15  -4.02c
iter:  15 18:46:19  -138.980513c -6.30  -4.16c
iter:  16 18:48:11  -138.980587c -6.59  -4.23c
iter:  17 18:50:01  -138.980470c -7.02  -4.20c
iter:  18 18:51:45  -138.980490c -7.07  -4.26c
iter:  19 18:53:20  -138.980465c -7.16  -4.34c
iter:  20 18:54:58  -138.980477c -7.39  -4.41c
iter:  21 18:56:53  -138.980457c -7.50c -4.48c

Converged after 21 iterations.

Dipole moment: (-159.048767, -0.479275, -0.066069) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -248.648927
Potential:      +41.176621
External:        +0.000000
XC:             +73.217011
Entropy (-ST):   -2.632238
Local:           -3.409043
--------------------------
Free energy:   -140.296576
Extrapolated:  -138.980457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44396    1.47772
  0   358     -0.44029    1.46341
  0   359     -0.39968    1.29004
  0   360     -0.36732    1.13594

  1   357     -0.37537    1.17520
  1   358     -0.36006    1.10014
  1   359     -0.34337    1.01704
  1   360     -0.33279    0.96418


Fermi level: -0.33996

No gap

Forces in eV/Ang:
  0 Pd    0.02893   -0.02508    0.10400
  1 Pd    0.02479   -0.00598    0.07370
  2 Au    0.01484    0.04479   -0.06590
  3 Pd    0.00840    0.02313    0.05096
  4 Pd   -0.03397    0.01716   -0.01943
  5 Pd   -0.02730    0.01476   -0.00625
  6 Pd    0.00309    0.02002    0.13471
  7 Pd    0.00905   -0.04854    0.11112
  8 Pd    0.00613    0.03611   -0.03381
  9 Pd   -0.04049   -0.02905   -0.01402
 10 Pd   -0.00149   -0.01899   -0.03693
 11 Pd   -0.00507   -0.02103   -0.01951
 12 Pd   -0.00816   -0.01051    0.09213
 13 Au    0.00496   -0.00313    0.03129
 14 Pd   -0.01567   -0.01339    0.02435
 15 Pd    0.01430   -0.00778   -0.03680
 16 Pd    0.01897   -0.02573    0.01450
 17 Pd    0.03090   -0.05938   -0.04634
 18 Pd   -0.01320    0.01579    0.04814
 19 Au   -0.00457   -0.00010    0.10609
 20 Pd    0.04714   -0.03295   -0.01057
 21 Pd    0.04044   -0.02901   -0.01223
 22 Au   -0.01902    0.03202   -0.01895
 23 Au   -0.02230    0.03698   -0.01622
 24 Pd    0.03455   -0.03435    0.06644
 25 Au    0.00897   -0.03791    0.04222
 26 Au   -0.02570   -0.05774   -0.03998
 27 Au   -0.03745    0.01597   -0.05939
 28 Pd   -0.01131    0.00125   -0.02053
 29 Pd   -0.02083    0.05178   -0.01600
 30 Pd    0.00744   -0.04887    0.04038
 31 Pd    0.03694    0.02063    0.03035
 32 Pd   -0.02646    0.00655   -0.08483
 33 Pd    0.00288    0.02263   -0.09114
 34 Au    0.02913   -0.00226   -0.05495
 35 Pd   -0.00287    0.03741   -0.04698
 36 Pd   -0.01235    0.01088    0.00050
 37 Pd   -0.01322    0.02592    0.07089
 38 Pd    0.01880   -0.00027   -0.07366
 39 Pd    0.01456   -0.00874   -0.04127
 40 Pd    0.07143   -0.00716   -0.06817
 41 Pd    0.03858   -0.02672   -0.01730
 42 Pd   -0.02984    0.01319    0.03092
 43 Pd   -0.02312    0.03706    0.03998
 44 Pd   -0.00213   -0.03133   -0.03163
 45 Pd    0.01988    0.01678   -0.02756
 46 Pd   -0.09496    0.07015   -0.04874
 47 Au   -0.03749    0.01330   -0.04108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.275153    0.020903   10.096810    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093413    2.213539   10.103097    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611865    3.978652   10.749846    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789082    1.840942   10.856807    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289600    3.652433   11.602103    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475098    1.464651   11.598590    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960721    3.312462   12.486762    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161445    1.120871   12.470332    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698736    2.924730   13.299640    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890227    0.750932   13.289891    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372724    2.583045   14.089924    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577938    0.385936   14.090606    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082964    2.215916   14.904074    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279727    0.004654   14.925221    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787432    1.834054   15.729976    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576995    4.032639   15.724870    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493212    1.467585   16.544666    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289669    3.650266   16.523547    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187734    1.078628   17.432184    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981695    3.291659   17.499707    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887628    0.725583   18.163373    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697827    2.947410   18.159242    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586687    0.375605   19.021581    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.387653    2.593518   19.017098    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856653    4.370030   10.093268    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.627405    6.610107    9.996574    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.212415    8.423600   10.744041    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.421834    6.202819   10.743707    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869306    8.093958   11.578035    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078723    5.844914   11.585524    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538114    7.710679   12.471386    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757419    5.494605   12.470108    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281510    7.311827   13.284667    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493212    5.122241   13.296673    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976475    6.964818   14.087194    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171832    4.747610   14.090716    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675273    6.575112   14.912820    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877269    4.380266   14.913749    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383851    6.216276   15.731039    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179914    8.446460   15.744043    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082738    5.846873   16.540065    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904487    8.051025   16.546332    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805665    5.493780   17.409653    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582510    7.671394   17.430659    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482376    5.145740   18.147613    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.259467    7.328835   18.153778    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.126126    4.797864   18.946400    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.947875    6.956451   19.008635    ( 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 18:59:34  -139.163528  -2.36
iter:   2 19:01:43  -140.808224  -2.80  -2.65
iter:   3 19:03:42  -139.035560  -3.22  -2.14
iter:   4 19:05:19  -139.027412  -3.90  -3.05
iter:   5 19:07:05  -139.022613c -4.38  -3.15
iter:   6 19:08:40  -139.020650c -4.52  -3.24
iter:   7 19:10:20  -139.020776c -4.73  -3.37
iter:   8 19:12:02  -139.021656c -5.03  -3.51
iter:   9 19:13:54  -139.022424c -5.26  -3.49
iter:  10 19:15:50  -139.020249c -5.38  -3.53
iter:  11 19:17:46  -139.020019c -5.56  -3.77
iter:  12 19:19:22  -139.019661c -5.85  -3.83
iter:  13 19:21:02  -139.019575c -6.11  -3.97
iter:  14 19:22:39  -139.019430c -6.34  -4.08c
iter:  15 19:24:17  -139.019573c -6.26  -4.09c
iter:  16 19:25:54  -139.019361c -6.73  -4.15c
iter:  17 19:27:33  -139.019376c -6.85  -4.36c
iter:  18 19:29:08  -139.019393c -7.13  -4.43c
iter:  19 19:30:45  -139.019433c -7.22  -4.52c
iter:  20 19:32:21  -139.019406c -7.50c -4.60c

Converged after 20 iterations.

Dipole moment: (-159.852291, -0.738604, -0.063590) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -247.621594
Potential:      +40.235477
External:        +0.000000
XC:             +73.064387
Entropy (-ST):   -2.623173
Local:           -3.386090
--------------------------
Free energy:   -140.330993
Extrapolated:  -139.019406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44626    1.46519
  0   358     -0.44486    1.45969
  0   359     -0.40491    1.28876
  0   360     -0.37365    1.13997

  1   357     -0.38040    1.17290
  1   358     -0.36469    1.09577
  1   359     -0.35035    1.02438
  1   360     -0.33819    0.96360


Fermi level: -0.34547

No gap

Forces in eV/Ang:
  0 Pd    0.01727   -0.01786    0.02360
  1 Pd    0.00881   -0.02305    0.05274
  2 Au   -0.00447    0.04052   -0.02660
  3 Pd   -0.00461   -0.00373    0.03718
  4 Pd   -0.00132    0.00183    0.00674
  5 Pd   -0.00284    0.01301    0.02656
  6 Pd   -0.01090    0.01332    0.10232
  7 Pd    0.01851   -0.00543    0.08150
  8 Pd   -0.01377    0.02709   -0.02009
  9 Pd   -0.01482   -0.01626   -0.02093
 10 Pd    0.00381   -0.01481   -0.03013
 11 Pd   -0.00443    0.00363   -0.02074
 12 Pd   -0.00066   -0.01052    0.10091
 13 Au    0.00008   -0.02486    0.04928
 14 Pd    0.00379    0.00092    0.00125
 15 Pd    0.02929   -0.00289   -0.03751
 16 Pd    0.00410   -0.00978   -0.00626
 17 Pd    0.01356   -0.00351   -0.02094
 18 Pd    0.00302    0.01499    0.02458
 19 Au   -0.00540    0.00578    0.03609
 20 Pd    0.02616   -0.00991   -0.00002
 21 Pd    0.01072   -0.01254    0.00100
 22 Au   -0.01323    0.01280   -0.00415
 23 Au   -0.01484    0.00996   -0.00609
 24 Pd    0.02192   -0.01188    0.02052
 25 Au    0.02048   -0.02775    0.02765
 26 Au   -0.01899   -0.00204    0.00574
 27 Au   -0.03548    0.01034   -0.03294
 28 Pd   -0.00349   -0.01342    0.00625
 29 Pd   -0.00294    0.01528    0.00102
 30 Pd   -0.00877   -0.01879    0.03752
 31 Pd    0.01142   -0.00566    0.02623
 32 Pd   -0.00730    0.01175   -0.06944
 33 Pd    0.00431   -0.00441   -0.08027
 34 Au   -0.00158    0.00515   -0.04853
 35 Pd   -0.01489    0.02852   -0.04215
 36 Pd    0.01556    0.00142    0.03505
 37 Pd    0.00893    0.00974    0.07530
 38 Pd    0.01574   -0.00543   -0.03992
 39 Pd    0.01210   -0.04262   -0.03980
 40 Pd    0.01700   -0.00308   -0.04051
 41 Pd    0.00424   -0.00691   -0.02106
 42 Pd   -0.01930   -0.00744    0.01502
 43 Pd   -0.00575    0.01855   -0.00394
 44 Pd   -0.02090   -0.00951   -0.05106
 45 Pd    0.00966    0.02234   -0.04661
 46 Pd   -0.04639    0.04370   -0.01819
 47 Au   -0.00971    0.01031   -0.03449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.277938    0.021124   10.128614    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099958    2.215654   10.131102    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618880    3.977524   10.729735    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789574    1.845208   10.870565    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285059    3.653716   11.592519    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469074    1.466861   11.590382    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959163    3.317795   12.510347    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160190    1.116981   12.487770    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701780    2.929215   13.297688    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883076    0.748761   13.289061    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370583    2.583025   14.083524    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575899    0.385966   14.086519    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083051    2.218034   14.915598    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280075    0.005544   14.931945    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783560    1.833270   15.733529    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576458    4.031222   15.718876    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497936    1.464314   16.545953    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296114    3.638205   16.512303    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186657    1.077649   17.448546    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981997    3.291118   17.535160    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893466    0.719269   18.156572    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705523    2.945847   18.151176    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583658    0.381808   19.019655    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.385117    2.603695   19.014725    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858863    4.360578   10.119148    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.622490    6.606541   10.002865    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.215458    8.414467   10.726412    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.421919    6.199371   10.723336    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866419    8.100141   11.564539    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075899    5.849718   11.574042    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535066    7.705274   12.478224    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762307    5.496900   12.474684    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278752    7.310118   13.272984    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494274    5.124075   13.284457    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.980029    6.965406   14.077411    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171420    4.750012   14.082972    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675044    6.573750   14.912501    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875356    4.380172   14.924505    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386438    6.214863   15.720607    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181942    8.448760   15.739669    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094899    5.842403   16.528142    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916169    8.045037   16.543578    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.807332    5.495342   17.419974    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582271    7.672883   17.445981    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481707    5.143757   18.135478    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258389    7.331001   18.143182    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.103547    4.813484   18.927680    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.938246    6.957528   19.001682    ( 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 19:34:36  -139.235750  -2.37
iter:   2 19:36:08  -141.814845  -2.65  -2.58
iter:   3 19:37:40  -139.062149  -3.08  -2.05
iter:   4 19:39:15  -139.036644  -3.81  -2.97
iter:   5 19:40:49  -139.033414c -4.36  -3.17
iter:   6 19:42:30  -139.031269c -4.52  -3.25
iter:   7 19:44:23  -139.031362c -4.73  -3.38
iter:   8 19:46:03  -139.031325c -5.04  -3.51
iter:   9 19:47:37  -139.033394c -5.27  -3.61
iter:  10 19:49:41  -139.030643c -5.39  -3.53
iter:  11 19:51:37  -139.030310c -5.63  -3.81
iter:  12 19:53:13  -139.030114c -5.90  -3.93
iter:  13 19:54:51  -139.029993c -6.14  -4.01c
iter:  14 19:56:31  -139.029918c -6.32  -4.16c
iter:  15 19:58:07  -139.029920c -6.58  -4.25c
iter:  16 19:59:43  -139.030023c -6.79  -4.31c
iter:  17 20:01:19  -139.029953c -7.06  -4.29c
iter:  18 20:02:55  -139.030014c -7.18  -4.38c
iter:  19 20:04:47  -139.030058c -7.29  -4.46c
iter:  20 20:06:33  -139.030045c -7.50c -4.50c

Converged after 20 iterations.

Dipole moment: (-160.602697, -1.000953, -0.060065) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -246.624584
Potential:      +39.374319
External:        +0.000000
XC:             +72.901559
Entropy (-ST):   -2.613200
Local:           -3.374738
--------------------------
Free energy:   -140.336645
Extrapolated:  -139.030045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45082    1.45947
  0   358     -0.44796    1.44812
  0   359     -0.41039    1.28626
  0   360     -0.38106    1.14674

  1   357     -0.38596    1.17066
  1   358     -0.36995    1.09199
  1   359     -0.35795    1.03225
  1   360     -0.34365    0.96079


Fermi level: -0.35149

No gap

Forces in eV/Ang:
  0 Pd    0.01226   -0.02182   -0.09559
  1 Pd   -0.00580   -0.05827   -0.00742
  2 Au   -0.02417    0.03672    0.00299
  3 Pd   -0.01752   -0.03590   -0.00632
  4 Pd    0.03122   -0.01127    0.04428
  5 Pd    0.02758    0.00981    0.06951
  6 Pd   -0.01751   -0.00456    0.03731
  7 Pd    0.02758    0.03496    0.03691
  8 Pd   -0.04057    0.01588    0.00087
  9 Pd    0.01588   -0.00476   -0.01689
 10 Pd    0.00971   -0.01179   -0.01190
 11 Pd   -0.00265    0.02284   -0.01108
 12 Pd    0.01125   -0.02270    0.09968
 13 Au   -0.00514   -0.05129    0.06499
 14 Pd    0.03202    0.00897   -0.03343
 15 Pd    0.04502    0.00147   -0.03991
 16 Pd   -0.02241    0.00437   -0.03933
 17 Pd   -0.00890    0.07025    0.01644
 18 Pd    0.02806    0.01827   -0.01911
 19 Au   -0.00408    0.01145   -0.03915
 20 Pd   -0.00099    0.02432    0.02182
 21 Pd   -0.03948    0.00327    0.02642
 22 Au   -0.00655   -0.01221    0.02087
 23 Au   -0.00322   -0.01961    0.01180
 24 Pd    0.01914    0.01892   -0.06380
 25 Au    0.03559   -0.01586   -0.00315
 26 Au   -0.01559    0.05340    0.04055
 27 Au   -0.03305    0.00960   -0.01500
 28 Pd    0.01400   -0.03995    0.04669
 29 Pd    0.01095   -0.01976    0.03360
 30 Pd   -0.01526    0.01531    0.03669
 31 Pd   -0.01835   -0.02781    0.02718
 32 Pd    0.00553    0.02375   -0.03826
 33 Pd    0.00295   -0.02237   -0.04713
 34 Au   -0.03444    0.01341   -0.03433
 35 Pd   -0.03088    0.02894   -0.01704
 36 Pd    0.04048   -0.00400    0.06741
 37 Pd    0.03641    0.00164    0.06978
 38 Pd    0.01434   -0.00815   -0.00661
 39 Pd    0.01277   -0.08221   -0.04523
 40 Pd   -0.04843    0.01161   -0.00336
 41 Pd   -0.04995    0.02152   -0.03245
 42 Pd   -0.01857   -0.03283   -0.01424
 43 Pd    0.00790    0.00063   -0.06606
 44 Pd   -0.04592    0.01497   -0.05033
 45 Pd    0.00593    0.03221   -0.04576
 46 Pd    0.03364    0.00328    0.03407
 47 Au    0.02038    0.00169   -0.01804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278470    0.019146   10.114854    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098257    2.210568   10.124816    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615709    3.981502   10.734211    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788131    1.841460   10.867445    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287957    3.652914   11.597910    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472303    1.467360   11.597627    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958202    3.316411   12.509129    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162858    1.120025   12.487698    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698100    2.929938   13.297646    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885452    0.748312   13.287527    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371800    2.581807   14.083690    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576209    0.387504   14.086320    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083869    2.215806   14.921947    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279592    0.001352   14.936095    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786670    1.834241   15.730554    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580142    4.031431   15.716979    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495441    1.465181   16.542914    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294372    3.645689   16.515919    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188819    1.079560   17.443669    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981452    3.292295   17.524716    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892623    0.722236   18.159740    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701181    2.946149   18.154901    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583622    0.379748   19.021414    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.385196    2.600182   19.015869    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860166    4.363935   10.108923    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.626658    6.605572   10.001806    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.213503    8.420222   10.733518    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.418604    6.200780   10.726463    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867846    8.095680   11.571093    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077137    5.847678   11.579159    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534694    7.706983   12.479688    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760485    5.494278   12.475651    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279797    7.312533   13.271565    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494135    5.122079   13.281962    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976477    6.966447   14.076293    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169307    4.752093   14.082925    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678216    6.574009   14.918014    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878305    4.380351   14.928590    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387127    6.214755   15.721963    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182567    8.441692   15.736676    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089165    5.844105   16.530022    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910021    8.047771   16.541754    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805088    5.492534   17.416761    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582708    7.673024   17.437609    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478222    5.145058   18.133986    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.259236    7.333185   18.141719    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.110433    4.810813   18.934104    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.941735    6.957595   19.001349    ( 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 20:08:59  -139.078692  -3.10
iter:   2 20:10:40  -139.224299  -3.54  -2.92
iter:   3 20:12:15  -139.091278c -3.83  -2.62
iter:   4 20:13:49  -139.038548c -4.53  -2.85
iter:   5 20:15:27  -139.037069c -5.14  -3.41
iter:   6 20:17:03  -139.036804c -5.31  -3.52
iter:   7 20:18:40  -139.036775c -5.39  -3.64
iter:   8 20:20:21  -139.036929c -5.66  -3.79
iter:   9 20:22:00  -139.037431c -5.84  -3.90
iter:  10 20:23:35  -139.036704c -6.04  -3.67
iter:  11 20:25:10  -139.036466c -6.31  -4.05c
iter:  12 20:26:45  -139.036472c -6.55  -4.20c
iter:  13 20:28:17  -139.036450c -6.83  -4.30c
iter:  14 20:29:55  -139.036487c -7.00  -4.41c
iter:  15 20:31:27  -139.036547c -7.06  -4.55c
iter:  16 20:33:14  -139.036507c -7.53c -4.62c

Converged after 16 iterations.

Dipole moment: (-159.987039, -0.594825, -0.061197) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -246.733073
Potential:      +39.469064
External:        +0.000000
XC:             +72.916772
Entropy (-ST):   -2.617165
Local:           -3.380687
--------------------------
Free energy:   -140.345089
Extrapolated:  -139.036507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45040    1.46255
  0   358     -0.44794    1.45285
  0   359     -0.40933    1.28691
  0   360     -0.37967    1.14589

  1   357     -0.38497    1.17169
  1   358     -0.36918    1.09420
  1   359     -0.35629    1.03000
  1   360     -0.34196    0.95840


Fermi level: -0.35029

No gap

Forces in eV/Ang:
  0 Pd    0.00687   -0.00878   -0.00331
  1 Pd    0.00341   -0.01779    0.02527
  2 Au   -0.00869   -0.00748    0.00062
  3 Pd    0.00649    0.00290    0.00845
  4 Pd    0.00592    0.00274    0.00308
  5 Pd    0.01293    0.01205    0.02501
  6 Pd   -0.00344    0.00360    0.03920
  7 Pd    0.00392   -0.00719    0.03692
  8 Pd   -0.01578    0.01271   -0.00687
  9 Pd   -0.00160    0.00815    0.00727
 10 Pd    0.01190   -0.00444    0.00894
 11 Pd   -0.00369    0.00437    0.00023
 12 Pd    0.00453   -0.00814    0.06074
 13 Au    0.00964   -0.01395    0.01555
 14 Pd    0.00777   -0.00556   -0.00438
 15 Pd    0.02698   -0.00730   -0.02844
 16 Pd   -0.01065    0.00951   -0.00158
 17 Pd   -0.00519    0.02034    0.00163
 18 Pd    0.01267    0.01468    0.00355
 19 Au   -0.00491    0.00628   -0.00924
 20 Pd    0.00224    0.01007   -0.00425
 21 Pd   -0.00648   -0.00404    0.00681
 22 Au    0.00097   -0.00609    0.00281
 23 Au   -0.00764   -0.00212   -0.00480
 24 Pd    0.00386   -0.01125   -0.00112
 25 Au    0.01668   -0.00449    0.00793
 26 Au   -0.01479   -0.00282    0.02384
 27 Au    0.00581    0.01139   -0.01179
 28 Pd    0.00903   -0.01929    0.00921
 29 Pd   -0.01005   -0.00539   -0.00541
 30 Pd    0.00623    0.00546    0.01833
 31 Pd   -0.00335   -0.01233    0.02797
 32 Pd   -0.02412    0.00795   -0.03673
 33 Pd    0.00158    0.00291   -0.02981
 34 Au    0.01124   -0.01236   -0.00447
 35 Pd   -0.00926    0.00724    0.00099
 36 Pd   -0.00123   -0.01050    0.01704
 37 Pd    0.00122    0.01533    0.03959
 38 Pd    0.01277   -0.01427   -0.03626
 39 Pd    0.01527   -0.02146   -0.02533
 40 Pd   -0.00905    0.00131   -0.01845
 41 Pd   -0.01552    0.00691   -0.01998
 42 Pd   -0.01260   -0.00829   -0.00136
 43 Pd   -0.01084    0.00679   -0.01184
 44 Pd   -0.01140    0.00219   -0.02544
 45 Pd    0.00194    0.01272   -0.02653
 46 Pd   -0.01264    0.01786    0.00834
 47 Au    0.00835    0.00361   -0.01782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.279906    0.017680   10.116622    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099607    2.206799   10.132927    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615359    3.981616   10.731176    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788234    1.840887   10.870685    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288938    3.653174   11.597929    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473886    1.469635   11.601512    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956774    3.317609   12.518740    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164135    1.120056   12.495956    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695431    2.932820   13.296539    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884638    0.748663   13.287452    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373150    2.580922   14.083421    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575403    0.389125   14.085187    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085026    2.214763   14.934859    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280543   -0.001944   14.941895    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787980    1.834186   15.729542    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584690    4.030158   15.711431    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494307    1.466176   16.541625    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294598    3.648632   16.515119    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191153    1.081760   17.446272    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980671    3.293589   17.528218    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893682    0.723332   18.158644    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700258    2.945771   18.154982    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583040    0.379502   19.022177    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383822    2.600961   19.015172    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861338    4.361650   10.111391    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.629044    6.603913   10.003802    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.212413    8.420637   10.734952    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.418172    6.201168   10.720992    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868691    8.093280   11.571224    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075859    5.846794   11.577390    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534195    7.707338   12.483971    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760495    5.491797   12.480176    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277073    7.314057   13.263771    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494429    5.121662   13.274068    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976563    6.965769   14.072854    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167294    4.754083   14.081289    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679763    6.572316   14.922741    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879259    4.381637   14.938044    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389530    6.212657   15.716163    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185115    8.436615   15.731383    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088211    5.843573   16.525974    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908433    8.048360   16.538046    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803462    5.490457   17.417908    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581899    7.673816   17.436487    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474971    5.145834   18.126666    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.259104    7.336195   18.134700    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.106350    4.815644   18.932791    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.941948    6.958236   18.997327    ( 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 20:35:43  -139.145361  -3.14
iter:   2 20:37:15  -140.032561  -3.14  -2.76
iter:   3 20:38:50  -139.067494  -3.45  -2.24
iter:   4 20:40:24  -139.043988  -4.58  -3.05
iter:   5 20:41:57  -139.041894c -5.18  -3.38
iter:   6 20:43:51  -139.041555c -5.42  -3.57
iter:   7 20:45:15  -139.041514c -5.69  -3.68
iter:   8 20:46:32  -139.041603c -5.74  -3.79
iter:   9 20:47:50  -139.041639c -6.10  -3.93
iter:  10 20:49:08  -139.041509c -6.29  -4.09c
iter:  11 20:50:26  -139.041358c -6.43  -3.96
iter:  12 20:51:44  -139.041257c -6.80  -4.24c
iter:  13 20:53:16  -139.041205c -6.99  -4.40c
iter:  14 20:54:47  -139.041186c -7.11  -4.50c
iter:  15 20:56:05  -139.041218c -7.33  -4.65c
iter:  16 20:57:23  -139.041219c -7.59c -4.76c

Converged after 16 iterations.

Dipole moment: (-159.719588, -0.294941, -0.060018) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -246.008025
Potential:      +38.866222
External:        +0.000000
XC:             +72.785981
Entropy (-ST):   -2.616026
Local:           -3.377384
--------------------------
Free energy:   -140.349232
Extrapolated:  -139.041219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45076    1.46375
  0   358     -0.44751    1.45090
  0   359     -0.40918    1.28595
  0   360     -0.38017    1.14803

  1   357     -0.38534    1.17319
  1   358     -0.36930    1.09450
  1   359     -0.35660    1.03127
  1   360     -0.34118    0.95421


Fermi level: -0.35035

No gap

Forces in eV/Ang:
  0 Pd   -0.00606    0.00608    0.00745
  1 Pd   -0.00343    0.00099    0.01057
  2 Au   -0.00220   -0.01909    0.00728
  3 Pd    0.01009    0.00185    0.00897
  4 Pd    0.00733   -0.00159    0.00187
  5 Pd    0.01435   -0.00170    0.01484
  6 Pd   -0.00246   -0.00038    0.01465
  7 Pd   -0.00590    0.00225    0.01738
  8 Pd   -0.00476    0.00096   -0.00039
  9 Pd    0.00385    0.01088    0.01006
 10 Pd    0.01621   -0.00363    0.01153
 11 Pd    0.00497   -0.00170    0.00111
 12 Pd    0.00140   -0.00440    0.01178
 13 Au    0.00489    0.00834   -0.00508
 14 Pd    0.00384   -0.00114   -0.00024
 15 Pd    0.00763   -0.00396   -0.00918
 16 Pd   -0.00196    0.00775    0.00993
 17 Pd   -0.01199    0.00575    0.01697
 18 Pd   -0.00387    0.01121   -0.00066
 19 Au   -0.00879    0.00919    0.00469
 20 Pd    0.00102    0.00420   -0.01151
 21 Pd    0.00236   -0.00329   -0.00152
 22 Au    0.00360   -0.00246   -0.01143
 23 Au   -0.00790    0.00374   -0.01262
 24 Pd   -0.00827   -0.00773    0.00727
 25 Au    0.00414    0.00098    0.01590
 26 Au    0.00133   -0.01156    0.01953
 27 Au    0.01326    0.00020   -0.00570
 28 Pd    0.01251   -0.01251    0.01071
 29 Pd    0.00219   -0.01256   -0.00290
 30 Pd   -0.00057    0.00869    0.00217
 31 Pd   -0.00839   -0.00414    0.00911
 32 Pd   -0.01073   -0.00220   -0.01294
 33 Pd   -0.00071    0.00223   -0.01089
 34 Au    0.01612   -0.01617   -0.00566
 35 Pd    0.00053   -0.00841   -0.00073
 36 Pd   -0.00847   -0.00841   -0.00345
 37 Pd    0.00031    0.00558    0.00215
 38 Pd   -0.00173   -0.00570   -0.02603
 39 Pd    0.00637    0.00125   -0.00920
 40 Pd   -0.00760    0.00757    0.00567
 41 Pd   -0.00622    0.00558   -0.00404
 42 Pd   -0.00645    0.00387   -0.00235
 43 Pd   -0.01623    0.00857   -0.00549
 44 Pd    0.00136   -0.00314   -0.01089
 45 Pd    0.00388    0.00220   -0.01577
 46 Pd   -0.00863    0.00853    0.00852
 47 Au    0.00251    0.00443   -0.01762

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.628    42.627   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    199.631   199.631   1.3% ||
Hamiltonian:                                24.406     0.104   0.0% |
 Atomic:                                     3.021     1.033   0.0% |
  XC Correction:                             1.988     1.988   0.0% |
 Calculate atomic Hamiltonians:             14.534    14.534   0.1% |
 Communicate:                                0.077     0.077   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 6.605     6.605   0.0% |
LCAO initialization:                       132.033     0.422   0.0% |
 LCAO eigensolver:                           8.033     0.001   0.0% |
  Calculate projections:                     0.081     0.081   0.0% |
  DenseAtomicCorrection:                     0.063     0.063   0.0% |
  Distribute overlap matrix:                 0.196     0.196   0.0% |
  Orbital Layouts:                           0.504     0.504   0.0% |
  Potential matrix:                          7.150     7.150   0.0% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                             121.550   121.550   0.8% |
 Set positions (LCAO WFS):                   2.028     0.523   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.994     0.994   0.0% |
  ST tci:                                    0.406     0.406   0.0% |
  mktci:                                     0.102     0.102   0.0% |
PWDescriptor:                                0.632     0.632   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                               14729.458  1252.165   8.2% |--|
 Davidson:                               11959.217  2646.320  17.4% |------|
  Apply H:                                 963.965   952.373   6.3% |--|
   HMM T:                                   11.593    11.593   0.1% |
  Subspace diag:                          1940.081     0.034   0.0% |
   calc_h_matrix:                         1302.695   363.610   2.4% ||
    Apply H:                               939.085   927.530   6.1% |-|
     HMM T:                                 11.554    11.554   0.1% |
   diagonalize:                             40.415    40.415   0.3% |
   rotate_psi:                             596.936   596.936   3.9% |-|
  calc. matrices:                         4327.712  2405.621  15.8% |-----|
   Apply H:                               1922.091  1898.994  12.5% |----|
    HMM T:                                  23.097    23.097   0.2% |
  diagonalize:                             859.431   859.431   5.7% |-|
  rotate_psi:                             1221.708  1221.708   8.0% |--|
 Density:                                  915.644     0.006   0.0% |
  Atomic density matrices:                   3.898     3.898   0.0% |
  Mix:                                     315.667   315.667   2.1% ||
  Multipole moments:                         0.170     0.170   0.0% |
  Pseudo density:                          595.902   595.897   3.9% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              550.241     2.135   0.0% |
  Atomic:                                  119.192    79.602   0.5% |
   XC Correction:                           39.589    39.589   0.3% |
  Calculate atomic Hamiltonians:           288.794   288.794   1.9% ||
  Communicate:                               1.607     1.607   0.0% |
  Poisson:                                   1.382     1.382   0.0% |
  XC 3D grid:                              137.133   137.133   0.9% |
 Orthonormalize:                            52.191     0.003   0.0% |
  calc_s_matrix:                             8.766     8.766   0.1% |
  inverse-cholesky:                          0.788     0.788   0.0% |
  projections:                              28.688    28.688   0.2% |
  rotate_psi_s:                             13.946    13.946   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      72.623    72.623   0.5% |
-------------------------------------------------------------------
Total:                                             15201.446 100.0%

Memory usage: 1.33 GiB
Date: Fri Mar 24 20:57:46 2023
