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

User:   lacmarco@node422.cluster
Date:   Wed Mar 22 16:43:17 2023
Arch:   x86_64
Pid:    28866
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: -10243855.690308

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: 224.62 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Au        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Au                   
        Au             Pd             Au          
                PPd            PPd                
          Pd             Au             Pd        
                   Pd     Pd      Au              
             Au     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    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 Pd     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 Au     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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     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 Au     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 Au     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 Au    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 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    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 Au     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 Au    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 16:47:10  -172.648892
iter:   2 16:48:40  -161.482440  -1.32  -1.21
iter:   3 16:50:10  -154.983211  -1.56  -1.27
iter:   4 16:51:43  -169.744769  -0.59  -1.31
iter:   5 16:53:13  -142.569945  -1.16  -1.44
iter:   6 16:54:46  -135.701029  -1.88  -1.81
iter:   7 16:56:18  -134.979775  -2.30  -1.84
iter:   8 16:57:51  -135.436939  -2.32  -1.93
iter:   9 16:59:25  -135.238032  -2.38  -1.97
iter:  10 17:00:57  -134.305640  -2.88  -2.08
iter:  11 17:02:28  -134.052205  -2.93  -2.17
iter:  12 17:03:58  -133.806332  -2.95  -2.26
iter:  13 17:05:31  -133.742760c -3.20  -2.41
iter:  14 17:07:03  -133.720968c -3.48  -2.45
iter:  15 17:08:34  -133.656047c -3.35  -2.56
iter:  16 17:10:04  -133.607774c -3.49  -2.67
iter:  17 17:11:35  -133.607357c -4.13  -2.99
iter:  18 17:13:06  -133.604715c -4.82  -3.04
iter:  19 17:14:36  -133.603214c -4.69  -3.12
iter:  20 17:16:06  -133.604612c -4.95  -3.27
iter:  21 17:17:38  -133.605148c -5.37  -3.35
iter:  22 17:19:11  -133.603661c -5.49  -3.41
iter:  23 17:20:43  -133.603592c -5.71  -3.54
iter:  24 17:22:14  -133.603028c -5.57  -3.67
iter:  25 17:23:44  -133.602796c -5.96  -3.87
iter:  26 17:25:15  -133.602971c -6.48  -3.88
iter:  27 17:26:46  -133.602841c -6.29  -4.05c
iter:  28 17:28:18  -133.602819c -6.74  -4.22c
iter:  29 17:29:52  -133.602880c -6.78  -4.19c
iter:  30 17:31:23  -133.602862c -7.45c -4.48c

Converged after 30 iterations.

Dipole moment: (-156.538108, 0.853515, 0.057467) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -217.835207
Potential:      +22.859536
External:        +0.000000
XC:             +66.058629
Entropy (-ST):   -2.589834
Local:           -3.390904
--------------------------
Free energy:   -134.897779
Extrapolated:  -133.602862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.40529    1.48299
  0   350     -0.39528    1.44368
  0   351     -0.36379    1.30893
  0   352     -0.35230    1.25610

  1   349     -0.34292    1.21176
  1   350     -0.33128    1.15555
  1   351     -0.30785    1.03963
  1   352     -0.29202    0.96056


Fermi level: -0.29992

No gap

Forces in eV/Ang:
  0 Pd    0.11005   -0.07177    0.44950
  1 Pd    0.15654   -0.14289    0.36970
  2 Pd   -0.01509    0.02053   -0.16058
  3 Pd   -0.11897    0.03627   -0.05788
  4 Au   -0.08188   -0.06156   -0.83303
  5 Pd    0.07246   -0.06191   -0.35197
  6 Pd   -0.07597   -0.16756   -0.17228
  7 Pd   -0.00310   -0.12951   -0.05029
  8 Au    0.08541   -0.22321    0.06765
  9 Pd   -0.19261   -0.08898    0.15970
 10 Pd   -0.04327   -0.29335    0.23482
 11 Pd    0.07550    0.12295    0.25710
 12 Pd   -0.05612   -0.20682   -0.18895
 13 Pd    0.11117    0.41021   -0.32935
 14 Pd    0.13575   -0.04748   -0.19734
 15 Pd    0.00535   -0.24174    0.21221
 16 Pd    0.07475    0.15428    0.08913
 17 Pd   -0.00168   -0.16633    0.41379
 18 Pd   -0.10537    0.09607    0.21110
 19 Au   -0.11981    0.22315    0.45009
 20 Au   -0.05381   -0.11774    0.43951
 21 Pd    0.27868    0.08618   -0.05266
 22 Pd   -0.02918    0.13292   -0.35690
 23 Pd   -0.29058   -0.09570   -0.59758
 24 Pd    0.02141   -0.15120    0.27859
 25 Pd    0.23073   -0.05433    0.22380
 26 Pd   -0.16303    0.06944    0.07857
 27 Pd   -0.07573    0.16562    0.06059
 28 Au   -0.11785    0.23054   -0.73297
 29 Pd   -0.16711    0.12075   -0.43835
 30 Pd    0.24523    0.22799   -0.19478
 31 Au   -0.09335   -0.03660   -0.35375
 32 Pd    0.03181    0.21035   -0.19468
 33 Pd    0.09607    0.02431   -0.14474
 34 Pd   -0.19137    0.17756    0.21475
 35 Au    0.21209   -0.00282    0.16709
 36 Au   -0.24744    0.04433   -0.11776
 37 Pd   -0.09339   -0.04632    0.09555
 38 Au    0.26316   -0.04417    0.15324
 39 Pd    0.01931    0.04487   -0.19344
 40 Pd    0.13043   -0.01171    0.43203
 41 Pd   -0.10515   -0.07960    0.03365
 42 Pd   -0.10875   -0.13032    0.35396
 43 Au   -0.00591    0.18068    0.93956
 44 Pd    0.03010   -0.20033   -0.07557
 45 Pd    0.14129   -0.07949   -0.06002
 46 Pd    0.03065    0.17617   -0.53527

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291891   -0.007177   10.044950    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091726    2.184356   10.036970    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586598    4.032902   10.803329    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781024    1.835831   10.813599    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272698    3.658253   11.555470    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492946    1.459573   11.603576    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966068    3.281211   12.440932    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178169    1.086372   12.453131    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699054    2.909206   13.284311    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876066    0.723983   13.293516    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378966    2.535751   14.120415    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595657    0.378736   14.122643    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070460    2.177963   14.897425    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292003    0.041021   14.883385    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806496    1.827456   15.715972    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588642    4.006675   15.756928    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493175    1.481191   16.564006    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280718    3.647775   16.596472    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167942    1.108930   17.395590    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.961684    3.320282   17.419488    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.889947    0.721108   18.237817    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718382    2.940145   18.188601    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585189    0.379733   18.977563    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354235    2.555516   18.953495    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873399    4.382170   10.027859    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689517    6.590502   10.022380    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162176    8.435083   10.827244    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375720    6.246056   10.825446    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.859473    8.084753   11.565476    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059361    5.875128   11.594938    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.588561    7.718057   12.438682    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.759517    5.492952   12.422785    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284067    7.349852   13.258078    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495306    5.132603   13.263073    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954528    6.980132   14.118408    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.199688    4.763449   14.113642    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.641700    6.600368   14.904543    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861919    4.392658   14.925875    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.409609    6.225078   15.751030    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180410    8.432627   15.716362    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089115    5.861882   16.598296    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.860744    8.053739   16.558458    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.757977    5.483581   17.409875    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.563447    7.713325   17.468435    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488710    5.110138   18.186309    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295015    7.320868   18.187864    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.976730    6.979993   18.959725    ( 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 17:33:37  -141.859451  -1.32
iter:   2 17:35:10  -139.443454  -1.55  -1.81
iter:   3 17:36:45  -139.673638  -2.05  -1.94
iter:   4 17:38:17  -134.801824  -2.58  -1.88
iter:   5 17:39:49  -134.425828  -3.08  -2.31
iter:   6 17:41:20  -134.260192  -3.03  -2.41
iter:   7 17:42:53  -134.098865c -3.65  -2.47
iter:   8 17:44:27  -134.062727c -3.60  -2.70
iter:   9 17:46:00  -134.052707c -3.89  -2.83
iter:  10 17:47:33  -134.059406c -4.21  -2.94
iter:  11 17:49:06  -134.054429c -4.71  -2.95
iter:  12 17:50:39  -134.045836c -4.70  -3.01
iter:  13 17:52:12  -134.048131c -4.50  -3.17
iter:  14 17:53:46  -134.045860c -4.92  -3.28
iter:  15 17:55:18  -134.045614c -5.38  -3.41
iter:  16 17:56:50  -134.045195c -5.35  -3.52
iter:  17 17:58:21  -134.049163c -5.15  -3.60
iter:  18 17:59:52  -134.044459c -5.59  -3.36
iter:  19 18:01:24  -134.044469c -5.98  -3.79
iter:  20 18:02:57  -134.044177c -6.27  -3.92
iter:  21 18:04:31  -134.044192c -6.42  -3.96
iter:  22 18:06:04  -134.044079c -6.54  -4.05c
iter:  23 18:07:35  -134.044130c -6.63  -4.13c
iter:  24 18:09:08  -134.043997c -6.91  -4.08c
iter:  25 18:10:42  -134.044027c -7.00  -4.19c
iter:  26 18:12:13  -134.043941c -7.24  -4.30c
iter:  27 18:13:44  -134.044007c -7.17  -4.36c
iter:  28 18:15:15  -134.043996c -7.37  -4.43c
iter:  29 18:16:46  -134.044042c -7.45c -4.52c

Converged after 29 iterations.

Dipole moment: (-159.300176, -0.693233, 0.050918) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -228.312890
Potential:      +31.875434
External:        +0.000000
XC:             +67.022488
Entropy (-ST):   -2.581556
Local:           -3.338296
--------------------------
Free energy:   -135.334820
Extrapolated:  -134.044042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.41226    1.46913
  0   350     -0.39743    1.40931
  0   351     -0.37484    1.31120
  0   352     -0.35814    1.23394

  1   349     -0.34965    1.19343
  1   350     -0.33983    1.14577
  1   351     -0.31680    1.03163
  1   352     -0.30138    0.95456


Fermi level: -0.31047

No gap

Forces in eV/Ang:
  0 Pd    0.08257   -0.01324    0.15203
  1 Pd    0.11000   -0.14912    0.12658
  2 Pd   -0.00201   -0.05877   -0.08754
  3 Pd   -0.01198    0.02762   -0.00960
  4 Au   -0.06716    0.02632   -0.32679
  5 Pd   -0.02160    0.02794   -0.19598
  6 Pd   -0.09406   -0.00334    0.05553
  7 Pd   -0.05475    0.13804   -0.00576
  8 Au    0.04318    0.01647   -0.09919
  9 Pd    0.03285   -0.04531   -0.02187
 10 Pd    0.06800    0.09144   -0.08166
 11 Pd    0.01283   -0.09230   -0.02820
 12 Pd    0.02465    0.03030    0.05397
 13 Pd   -0.00711   -0.09143    0.07945
 14 Pd   -0.10691   -0.03153    0.14198
 15 Pd   -0.00204    0.06930   -0.02156
 16 Pd    0.03675   -0.12777   -0.07106
 17 Pd    0.15636    0.00075    0.10047
 18 Pd    0.09273   -0.02767    0.09422
 19 Au    0.01848   -0.09668    0.26894
 20 Au   -0.12362    0.17042    0.12090
 21 Pd   -0.06642    0.00234   -0.02973
 22 Pd   -0.10190    0.14154   -0.15177
 23 Pd   -0.16340   -0.07714   -0.22654
 24 Pd   -0.00468   -0.12582    0.06692
 25 Pd    0.17669   -0.02529    0.06494
 26 Pd   -0.03489    0.03785   -0.00284
 27 Pd   -0.00237    0.02242   -0.00763
 28 Au   -0.03772    0.09090   -0.29394
 29 Pd   -0.11026    0.04990   -0.19407
 30 Pd   -0.11341    0.05447    0.08081
 31 Au   -0.12375    0.09455    0.07174
 32 Pd    0.01488   -0.05783   -0.01113
 33 Pd    0.09496   -0.05508    0.01487
 34 Pd   -0.03021    0.06197   -0.11582
 35 Au   -0.01375   -0.09419   -0.09705
 36 Au    0.13572    0.02226    0.08951
 37 Pd    0.00883   -0.05798    0.03112
 38 Au   -0.14669    0.09773   -0.00798
 39 Pd   -0.02885    0.07531    0.07018
 40 Pd    0.02412   -0.09667    0.19272
 41 Pd    0.03809    0.01142   -0.03264
 42 Pd    0.08717   -0.02618    0.16329
 43 Au    0.09537   -0.08036    0.31065
 44 Pd    0.00666    0.00538   -0.03460
 45 Pd    0.04635   -0.02173   -0.02811
 46 Pd    0.06068    0.09164   -0.21781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304869   -0.010513   10.074565    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109246    2.162213   10.061522    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585994    4.025956   10.788552    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776755    1.840159   10.811045    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.262318    3.660150   11.494897    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491897    1.461667   11.570670    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952429    3.276907   12.443953    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171183    1.100804   12.451238    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.706487    2.906114   13.273352    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875751    0.716199   13.294455    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386551    2.540502   14.115544    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599027    0.369928   14.125039    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072273    2.176997   14.899863    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293682    0.038979   14.885787    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796139    1.822374   15.729330    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588507    4.009826   15.759123    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499548    1.468630   16.557097    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300427    3.644016   16.618748    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177211    1.107661   17.412380    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.961242    3.313243   17.463882    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.873088    0.739901   18.263269    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716451    2.942437   18.183625    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571644    0.400688   18.950125    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326866    2.543556   18.911038    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873304    4.362775   10.042766    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.717178    6.586049   10.035767    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153991    8.441473   10.828706    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373667    6.252725   10.825886    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.851978    8.101574   11.511371    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041565    5.884228   11.560272    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.579921    7.730219   12.444374    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.741725    5.504046   12.423648    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286683    7.347423   13.252162    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509525    5.126210   13.261597    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.946278    6.992072   14.108757    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.202866    4.751488   14.105257    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.653107    6.604208   14.913119    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860869    4.384262   14.932019    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.397181    6.236396   15.753573    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177213    8.443178   15.720743    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095183    5.849403   16.632646    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.863118    8.053337   16.555115    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766466    5.477255   17.438700    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.575354    7.707363   17.529439    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490248    5.106176   18.180189    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.304143    7.316282   18.182923    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.985103    6.995649   18.919815    ( 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 18:19:01  -137.931076  -1.75
iter:   2 18:20:33  -151.286762  -1.59  -1.96
iter:   3 18:22:03  -136.726542  -2.00  -1.68
iter:   4 18:23:34  -134.751574  -2.65  -2.12
iter:   5 18:25:06  -134.276991  -3.18  -2.41
iter:   6 18:26:37  -134.255925  -3.92  -2.71
iter:   7 18:28:07  -134.203387c -3.77  -2.75
iter:   8 18:29:39  -134.196897c -4.35  -2.95
iter:   9 18:31:11  -134.189579c -4.16  -3.03
iter:  10 18:32:42  -134.189807c -4.91  -3.21
iter:  11 18:34:14  -134.189885c -5.03  -3.25
iter:  12 18:35:46  -134.187306c -4.77  -3.30
iter:  13 18:37:17  -134.187131c -5.41  -3.56
iter:  14 18:38:49  -134.187057c -5.61  -3.59
iter:  15 18:40:20  -134.186427c -5.81  -3.68
iter:  16 18:41:52  -134.186400c -5.79  -3.86
iter:  17 18:43:22  -134.186431c -6.12  -4.03c
iter:  18 18:44:55  -134.186424c -6.49  -4.03c
iter:  19 18:46:27  -134.186371c -6.79  -4.10c
iter:  20 18:47:58  -134.186422c -6.69  -4.18c
iter:  21 18:49:28  -134.186316c -6.92  -4.24c
iter:  22 18:51:01  -134.186296c -6.99  -4.36c
iter:  23 18:52:34  -134.186285c -7.37  -4.53c
iter:  24 18:54:06  -134.186306c -7.54c -4.56c

Converged after 24 iterations.

Dipole moment: (-157.434329, 0.120054, 0.046191) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -230.200371
Potential:      +33.245222
External:        +0.000000
XC:             +67.417396
Entropy (-ST):   -2.567907
Local:           -3.364599
--------------------------
Free energy:   -135.470259
Extrapolated:  -134.186306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42130    1.45479
  0   350     -0.40960    1.40719
  0   351     -0.38466    1.29820
  0   352     -0.36628    1.21235

  1   349     -0.36268    1.19508
  1   350     -0.35232    1.14481
  1   351     -0.32787    1.02356
  1   352     -0.31266    0.94760


Fermi level: -0.32315

No gap

Forces in eV/Ang:
  0 Pd    0.03455    0.00141   -0.01295
  1 Pd    0.05466   -0.08337   -0.04838
  2 Pd   -0.04860    0.00130   -0.02619
  3 Pd    0.03283    0.02158   -0.00276
  4 Au   -0.01373    0.04458   -0.16383
  5 Pd   -0.04811    0.03838   -0.09278
  6 Pd   -0.02219    0.06707    0.10721
  7 Pd   -0.06090    0.08442    0.12645
  8 Au   -0.00817    0.02662   -0.01312
  9 Pd    0.05987    0.03209   -0.04131
 10 Pd    0.03059    0.06549   -0.09050
 11 Pd   -0.02769   -0.00126   -0.10935
 12 Pd    0.01445    0.04380    0.11314
 13 Pd   -0.00216   -0.06580    0.10933
 14 Pd   -0.03250    0.01242    0.05822
 15 Pd    0.02645    0.00643   -0.07283
 16 Pd    0.02796   -0.09976   -0.21343
 17 Pd    0.09913    0.08734   -0.08652
 18 Pd    0.03339   -0.06931    0.03538
 19 Au    0.03208   -0.00280    0.15119
 20 Au   -0.06622    0.07332    0.08511
 21 Pd   -0.12248    0.01229   -0.02822
 22 Pd   -0.12398    0.07628   -0.02228
 23 Pd   -0.05232   -0.03457   -0.00183
 24 Pd   -0.00186   -0.05013    0.01318
 25 Pd    0.08500   -0.03417    0.01993
 26 Pd    0.02773   -0.01321   -0.01101
 27 Pd   -0.00472   -0.02618   -0.01256
 28 Au    0.01446   -0.02727   -0.14044
 29 Pd   -0.01741   -0.00090   -0.08274
 30 Pd   -0.12507   -0.02494    0.13584
 31 Au   -0.05149    0.07161    0.11554
 32 Pd   -0.03145   -0.04877    0.05262
 33 Pd   -0.01100   -0.02733   -0.02659
 34 Pd    0.02301   -0.06779   -0.07440
 35 Au   -0.03794    0.04124   -0.03098
 36 Au    0.01639   -0.04064    0.09803
 37 Pd    0.02111    0.01367    0.06833
 38 Au    0.03264   -0.00451   -0.04139
 39 Pd    0.00226   -0.02951    0.09109
 40 Pd   -0.04961   -0.12370   -0.10543
 41 Pd    0.04155    0.00401   -0.09803
 42 Pd    0.07762    0.00078    0.02510
 43 Au    0.03535   -0.05477    0.14950
 44 Pd    0.03601    0.01340    0.00951
 45 Pd    0.04113   -0.00425    0.01743
 46 Pd    0.05634    0.10042    0.01844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316259   -0.012532   10.089794    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125917    2.139807   10.068551    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578389    4.023895   10.777028    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778369    1.845436   10.808892    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255347    3.666560   11.436873    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485432    1.467228   11.540003    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943100    3.282877   12.458460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159598    1.116721   12.468502    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709198    2.905777   13.268357    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881767    0.716838   13.290945    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393232    2.547786   14.103703    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597233    0.368249   14.113387    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074280    2.180204   14.914799    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295538    0.034282   14.898175    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789462    1.821681   15.740035    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592436    4.008534   15.752156    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507054    1.451481   16.524323    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322239    3.653196   16.619935    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184049    1.098318   17.426705    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.964132    3.313388   17.508748    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.856395    0.755941   18.291307    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701582    2.946299   18.176903    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547984    0.421473   18.931794    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.305057    2.532738   18.886853    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873295    4.346163   10.054074    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.743076    6.578615   10.046745    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.152802    8.442835   10.828718    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371156    6.253626   10.825043    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.849717    8.106937   11.460570    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.030142    5.889118   11.529231    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561747    7.734187   12.463768    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.726310    5.518156   12.436048    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283446    7.342290   13.255031    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.514451    5.120181   13.255102    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.943971    6.988927   14.097264    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.201407    4.753161   14.099964    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.656223    6.600236   14.929069    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862291    4.382559   14.945691    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.401148    6.239249   15.750546    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176649    8.443311   15.733071    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091912    5.826420   16.635712    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.868643    8.052664   16.539898    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779498    5.473227   17.457913    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.584843    7.699637   17.587000    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496547    5.103891   18.178292    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.315535    7.312862   18.182846    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.996910    7.018667   18.900427    ( 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 18:56:17  -135.349371  -1.98
iter:   2 18:57:51  -142.696919  -2.04  -2.22
iter:   3 18:59:25  -135.000446  -2.46  -1.84
iter:   4 19:00:47  -134.376127  -3.09  -2.36
iter:   5 19:02:20  -134.291890  -3.59  -2.70
iter:   6 19:03:54  -134.293666c -4.05  -2.90
iter:   7 19:05:26  -134.268857c -4.31  -2.92
iter:   8 19:06:58  -134.265105c -4.38  -3.13
iter:   9 19:08:30  -134.264309c -4.92  -3.28
iter:  10 19:10:02  -134.262949c -5.02  -3.36
iter:  11 19:11:34  -134.263765c -4.96  -3.53
iter:  12 19:13:06  -134.263272c -5.49  -3.56
iter:  13 19:14:38  -134.262243c -5.73  -3.54
iter:  14 19:16:12  -134.262052c -6.05  -3.80
iter:  15 19:17:43  -134.262015c -6.03  -3.89
iter:  16 19:19:14  -134.261929c -6.06  -3.99
iter:  17 19:20:45  -134.261979c -6.48  -4.17c
iter:  18 19:22:15  -134.262050c -6.66  -4.18c
iter:  19 19:23:44  -134.261969c -6.94  -4.04c
iter:  20 19:25:15  -134.261950c -7.09  -4.28c
iter:  21 19:26:47  -134.261952c -7.10  -4.38c
iter:  22 19:28:21  -134.261942c -7.31  -4.51c
iter:  23 19:29:53  -134.261945c -7.63c -4.59c

Converged after 23 iterations.

Dipole moment: (-156.078098, 0.847271, 0.040804) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.033783
Potential:      +35.436862
External:        +0.000000
XC:             +67.962410
Entropy (-ST):   -2.553823
Local:           -3.350522
--------------------------
Free energy:   -135.538856
Extrapolated:  -134.261945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43343    1.44836
  0   350     -0.42261    1.40413
  0   351     -0.39517    1.28340
  0   352     -0.37771    1.20128

  1   349     -0.37608    1.19346
  1   350     -0.36646    1.14674
  1   351     -0.34030    1.01699
  1   352     -0.32435    0.93733


Fermi level: -0.33690

No gap

Forces in eV/Ang:
  0 Pd   -0.00775    0.00051   -0.00806
  1 Pd    0.00050   -0.00862   -0.04628
  2 Pd   -0.05514    0.02895    0.02158
  3 Pd    0.03035    0.00019    0.00843
  4 Au    0.04978   -0.00646   -0.03955
  5 Pd   -0.01464    0.01982   -0.02230
  6 Pd   -0.00269    0.05082    0.05271
  7 Pd   -0.02055    0.00481    0.07225
  8 Au   -0.03824    0.05487    0.01725
  9 Pd    0.00592    0.01455   -0.00544
 10 Pd    0.00867    0.03263   -0.08163
 11 Pd   -0.03744    0.00305   -0.12713
 12 Pd    0.01770    0.02935    0.11163
 13 Pd    0.00154   -0.04761    0.07796
 14 Pd   -0.00103    0.01114    0.00301
 15 Pd    0.06213   -0.02364   -0.03881
 16 Pd    0.02771   -0.00153   -0.07600
 17 Pd   -0.01678   -0.01880   -0.07699
 18 Pd   -0.04875   -0.01562    0.00665
 19 Au   -0.02299    0.05061    0.05807
 20 Au   -0.02744   -0.00764    0.04025
 21 Pd   -0.03022    0.01029   -0.03429
 22 Pd   -0.06181    0.03264   -0.01861
 23 Pd    0.00183   -0.01581   -0.00610
 24 Pd   -0.00667    0.02120    0.01248
 25 Pd   -0.00390   -0.02490    0.00399
 26 Pd    0.02650   -0.03568    0.03542
 27 Pd   -0.00026   -0.00573    0.00586
 28 Au    0.03701   -0.07351   -0.03237
 29 Pd    0.03416   -0.02597   -0.00009
 30 Pd   -0.03892   -0.01560    0.06049
 31 Au   -0.00174   -0.00165    0.03843
 32 Pd   -0.03129    0.03077    0.02282
 33 Pd   -0.06405   -0.00008   -0.04368
 34 Pd    0.01112   -0.03273   -0.03741
 35 Au   -0.01969    0.03182   -0.08560
 36 Au    0.01731   -0.02532    0.09009
 37 Pd    0.00966    0.00347    0.07442
 38 Au   -0.00549   -0.02193    0.00519
 39 Pd    0.05796   -0.04650    0.03139
 40 Pd    0.03874    0.00003   -0.09825
 41 Pd   -0.00940   -0.01059   -0.05444
 42 Pd    0.01434    0.04522   -0.02820
 43 Au   -0.02114   -0.00780    0.03531
 44 Pd    0.05487   -0.01622    0.00413
 45 Pd    0.03942   -0.02594    0.03962
 46 Pd    0.03574    0.04030    0.04447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319896   -0.013587   10.097561    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132655    2.130037   10.068258    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568938    4.026492   10.774878    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781988    1.847362   10.809053    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258959    3.667204   11.407473    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482009    1.471343   11.524382    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938475    3.290164   12.468956    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153157    1.122668   12.481936    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705818    2.912241   13.268232    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883361    0.717629   13.289977    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396897    2.553815   14.089705    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592344    0.367359   14.094247    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077286    2.184280   14.933410    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296708    0.027463   14.911177    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786704    1.822206   15.744232    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601900    4.004777   15.746125    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513682    1.446050   16.505746    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327622    3.651653   16.613883    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179883    1.094150   17.433811    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.961210    3.320008   17.534405    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.846301    0.760854   18.307986    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694561    2.949147   18.169801    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.532127    0.434004   18.920211    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.295713    2.526155   18.872877    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872416    4.342185   10.061225    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.752925    6.572724   10.052281    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154581    8.439313   10.834043    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370059    6.254443   10.825893    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.852932    8.101017   11.434979    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.029300    5.888256   11.516111    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551727    7.735284   12.476753    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.719813    5.522576   12.443297    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278859    7.345620   13.257448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509001    5.117969   13.247008    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.943288    6.985901   14.088716    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.199389    4.756204   14.086188    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.660287    6.596522   14.946005    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863540    4.381323   14.960178    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.400194    6.238366   15.751369    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184130    8.438553   15.740270    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097767    5.819465   16.628929    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.868634    8.050777   16.528583    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785318    5.477317   17.463412    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.585737    7.696464   17.616060    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505844    5.100026   18.177353    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.325225    7.307635   18.187433    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.005777    7.032109   18.895051    ( 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 19:32:07  -134.399881  -2.43
iter:   2 19:33:39  -134.376369  -3.13  -2.71
iter:   3 19:35:11  -134.335652c -3.72  -2.81
iter:   4 19:36:45  -134.312127c -4.09  -2.85
iter:   5 19:38:19  -134.290730c -4.53  -2.97
iter:   6 19:39:51  -134.288694c -4.64  -3.26
iter:   7 19:41:23  -134.288116c -4.87  -3.40
iter:   8 19:42:55  -134.287956c -5.12  -3.53
iter:   9 19:44:28  -134.287829c -5.46  -3.65
iter:  10 19:46:00  -134.288761c -5.37  -3.70
iter:  11 19:47:34  -134.287524c -5.76  -3.61
iter:  12 19:49:06  -134.287091c -5.96  -3.74
iter:  13 19:50:37  -134.287046c -6.41  -4.01c
iter:  14 19:52:10  -134.286983c -6.48  -4.08c
iter:  15 19:53:44  -134.286964c -6.39  -4.22c
iter:  16 19:55:16  -134.287017c -6.82  -4.35c
iter:  17 19:56:46  -134.286966c -7.08  -4.30c
iter:  18 19:58:17  -134.286977c -7.27  -4.42c
iter:  19 19:59:49  -134.286996c -7.40c -4.55c

Converged after 19 iterations.

Dipole moment: (-155.422316, 1.294816, 0.038494) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.527246
Potential:      +36.630572
External:        +0.000000
XC:             +68.230250
Entropy (-ST):   -2.547030
Local:           -3.347057
--------------------------
Free energy:   -135.560511
Extrapolated:  -134.286996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44055    1.44412
  0   350     -0.43039    1.40245
  0   351     -0.40128    1.27384
  0   352     -0.38610    1.20224

  1   349     -0.38410    1.19268
  1   350     -0.37444    1.14574
  1   351     -0.34820    1.01560
  1   352     -0.33160    0.93268


Fermi level: -0.34508

No gap

Forces in eV/Ang:
  0 Pd   -0.01641   -0.00097    0.00010
  1 Pd   -0.00022    0.00101   -0.02342
  2 Pd   -0.00962    0.01611    0.02093
  3 Pd    0.00119   -0.02001    0.01801
  4 Au    0.02224   -0.01710    0.00879
  5 Pd    0.00725    0.00693    0.00080
  6 Pd    0.00709   -0.01861    0.00743
  7 Pd    0.01842   -0.01032    0.02530
  8 Au   -0.04033    0.01591    0.02794
  9 Pd   -0.01561    0.01430    0.00459
 10 Pd   -0.00190   -0.00600   -0.06548
 11 Pd   -0.02347    0.00844   -0.06751
 12 Pd    0.00771    0.00154    0.05720
 13 Pd    0.00368   -0.00704    0.03811
 14 Pd    0.01569    0.00069   -0.00025
 15 Pd    0.04046   -0.02435   -0.01300
 16 Pd   -0.01905   -0.00476   -0.03961
 17 Pd   -0.02400   -0.01550   -0.06903
 18 Pd   -0.03170   -0.01548    0.00689
 19 Au   -0.04633    0.04277    0.02253
 20 Au   -0.03359   -0.00888   -0.00580
 21 Pd    0.00779    0.02177   -0.03761
 22 Pd   -0.00997    0.00889   -0.01391
 23 Pd    0.01817   -0.00041    0.01771
 24 Pd   -0.01530    0.03113   -0.00802
 25 Pd   -0.02655   -0.00909   -0.02269
 26 Pd    0.01272   -0.01672    0.03527
 27 Pd    0.01190    0.00278    0.01232
 28 Au    0.02124   -0.04242    0.00641
 29 Pd    0.03026   -0.01874    0.01416
 30 Pd    0.00817   -0.01191    0.01018
 31 Au    0.01616   -0.00662    0.03595
 32 Pd   -0.02193    0.02719    0.02142
 33 Pd   -0.03060    0.02627   -0.02984
 34 Pd    0.01088   -0.00790   -0.02863
 35 Au   -0.03250    0.03339   -0.04357
 36 Au   -0.00883   -0.00181    0.02212
 37 Pd    0.00001    0.00344    0.04839
 38 Au    0.03548   -0.02650    0.01438
 39 Pd    0.03020   -0.02954    0.01237
 40 Pd    0.01943    0.04002   -0.07223
 41 Pd   -0.00459    0.02901   -0.02698
 42 Pd    0.00990    0.03248   -0.01687
 43 Au   -0.02291    0.01227    0.00050
 44 Pd    0.04277   -0.02482    0.00374
 45 Pd    0.02269   -0.03476    0.01711
 46 Pd    0.02200   -0.00035    0.03828

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319570   -0.014228   10.101607    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136077    2.125347   10.065928    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564458    4.029148   10.776253    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783158    1.845339   10.811630    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.262523    3.665278   11.395422    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481701    1.473984   11.517266    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937139    3.289646   12.474052    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153195    1.124457   12.490266    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699242    2.916519   13.271488    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881931    0.719696   13.290111    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398417    2.555534   14.074848    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587459    0.367677   14.078015    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079546    2.185984   14.948283    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297646    0.023702   14.921633    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787257    1.822197   15.746819    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610820    4.000437   15.742039    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513306    1.442163   16.492584    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327613    3.649274   16.602634    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174879    1.090051   17.438199    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.953661    3.327678   17.549033    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.836774    0.762801   18.314025    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692662    2.953429   18.161622    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.524359    0.440836   18.912891    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.293619    2.523186   18.868797    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869841    4.344080   10.063073    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.754168    6.569169   10.051430    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156667    8.436143   10.840843    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371392    6.255320   10.827904    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.856645    8.093888   11.424221    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.032291    5.885788   11.511691    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548553    7.734408   12.483359    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.718826    5.524120   12.451741    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274231    7.350051   13.261365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503765    5.120637   13.240020    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.944378    6.984182   14.080710    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.193815    4.761497   14.074858    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.661155    6.595184   14.955443    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864003    4.380999   14.972396    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.404454    6.234939   15.753599    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.190561    8.433309   15.745175    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102391    5.821797   16.617725    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.868436    8.054634   16.520421    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789627    5.482965   17.464506    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.583641    7.696533   17.629297    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.515236    5.095100   18.177307    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.332238    7.300614   18.191091    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.012553    7.037569   18.896784    ( 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 20:02:04  -134.319398  -2.75
iter:   2 20:03:36  -134.446578  -3.55  -3.01
iter:   3 20:05:10  -134.319789c -3.92  -2.64
iter:   4 20:06:43  -134.298352c -4.53  -3.01
iter:   5 20:08:15  -134.297217c -4.91  -3.35
iter:   6 20:09:47  -134.296333c -4.99  -3.42
iter:   7 20:11:18  -134.296219c -5.10  -3.59
iter:   8 20:12:50  -134.296205c -5.53  -3.77
iter:   9 20:14:22  -134.297002c -5.69  -3.84
iter:  10 20:15:56  -134.296002c -5.92  -3.70
iter:  11 20:17:30  -134.295828c -6.09  -3.97
iter:  12 20:19:02  -134.295736c -6.32  -4.12c
iter:  13 20:20:34  -134.295671c -6.66  -4.22c
iter:  14 20:22:06  -134.295645c -6.86  -4.34c
iter:  15 20:23:36  -134.295799c -6.76  -4.44c
iter:  16 20:25:10  -134.295655c -7.11  -4.19c
iter:  17 20:26:42  -134.295677c -7.43c -4.54c

Converged after 17 iterations.

Dipole moment: (-155.186428, 1.566441, 0.036321) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.124115
Potential:      +37.109829
External:        +0.000000
XC:             +68.340076
Entropy (-ST):   -2.544998
Local:           -3.348968
--------------------------
Free energy:   -135.568176
Extrapolated:  -134.295677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44355    1.44450
  0   350     -0.43280    1.40038
  0   351     -0.40343    1.27036
  0   352     -0.38932    1.20380

  1   349     -0.38682    1.19178
  1   350     -0.37682    1.14319
  1   351     -0.35149    1.01752
  1   352     -0.33431    0.93176


Fermi level: -0.34798

No gap

Forces in eV/Ang:
  0 Pd   -0.00916   -0.00125    0.01417
  1 Pd   -0.00035   -0.00092    0.00441
  2 Pd    0.01161   -0.00218    0.02328
  3 Pd   -0.00565   -0.01430    0.01981
  4 Au    0.00034   -0.00869    0.02200
  5 Pd    0.00103   -0.00375    0.01660
  6 Pd    0.00556   -0.02184   -0.00736
  7 Pd    0.02326   -0.02386   -0.01405
  8 Au   -0.01103   -0.00317    0.01328
  9 Pd   -0.01646   -0.00245    0.02599
 10 Pd   -0.01312   -0.02442   -0.02162
 11 Pd    0.00178    0.00428   -0.01256
 12 Pd   -0.00666   -0.00432   -0.00543
 13 Pd    0.00020    0.01396   -0.00804
 14 Pd    0.00443    0.00032   -0.00255
 15 Pd    0.01401    0.00277   -0.01122
 16 Pd   -0.01573    0.01680    0.00636
 17 Pd   -0.02071   -0.02577   -0.03465
 18 Pd   -0.01541   -0.00547    0.00848
 19 Au   -0.03337    0.02610    0.01305
 20 Au   -0.01022    0.00338   -0.01966
 21 Pd    0.00750    0.00804   -0.02463
 22 Pd    0.00073    0.00818   -0.01779
 23 Pd    0.01848    0.00176   -0.00432
 24 Pd   -0.00609    0.01828    0.00712
 25 Pd   -0.02119   -0.00384   -0.00652
 26 Pd   -0.00246   -0.00044    0.02109
 27 Pd    0.00968    0.00121    0.00921
 28 Au    0.00796   -0.00191    0.02204
 29 Pd    0.01061   -0.00851    0.02586
 30 Pd    0.02923    0.00350   -0.02448
 31 Au    0.01440   -0.02456   -0.00622
 32 Pd   -0.00364    0.01330    0.01462
 33 Pd   -0.00788    0.02075    0.00397
 34 Pd   -0.00056    0.01718   -0.00974
 35 Au    0.00560   -0.00731   -0.01690
 36 Au    0.00429    0.01449   -0.01163
 37 Pd   -0.01817   -0.00352    0.00719
 38 Au    0.00886   -0.00774    0.00894
 39 Pd   -0.00317   -0.00087   -0.01108
 40 Pd    0.01754    0.04279   -0.02013
 41 Pd   -0.00831    0.02430    0.00849
 42 Pd   -0.00088    0.00764   -0.00387
 43 Au    0.00882   -0.00313   -0.01557
 44 Pd    0.02152   -0.00290   -0.00056
 45 Pd   -0.00290   -0.02915    0.00794
 46 Pd    0.00669   -0.01284   -0.00301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317972   -0.014278   10.102455    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135792    2.125418   10.065005    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565150    4.029438   10.779755    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782977    1.843274   10.814398    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263529    3.664008   11.399029    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481710    1.473940   11.519548    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938030    3.287493   12.474058    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156036    1.121717   12.489866    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696765    2.917225   13.273625    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880087    0.719966   13.292907    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396985    2.553286   14.070133    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586791    0.368226   14.073854    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079143    2.186060   14.949946    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297597    0.024216   14.922544    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787894    1.822432   15.746782    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613706    4.000417   15.739853    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511269    1.443791   16.491738    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324625    3.646149   16.596046    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172232    1.088845   17.439033    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.948953    3.331631   17.550753    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.834853    0.763081   18.311363    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692987    2.954727   18.157881    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.523763    0.441999   18.910999    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.296560    2.523403   18.869530    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868774    4.347183   10.063432    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.750842    6.568420   10.049960    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.157103    8.435362   10.844101    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372827    6.255202   10.829152    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.858456    8.091886   11.427706    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.034637    5.884050   11.515597    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551385    7.734099   12.481543    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.720932    5.521200   12.452533    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273076    7.352046   13.263943    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501568    5.123487   13.239742    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.944903    6.985419   14.078465    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.193387    4.761612   14.071194    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.661918    6.596510   14.955440    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862130    4.380789   14.974626    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.405807    6.233385   15.754701    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191224    8.432157   15.744676    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104867    5.827454   16.612487    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867468    8.057983   16.520359    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789980    5.485017   17.462946    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.584039    7.696088   17.626416    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.518935    5.094462   18.177476    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.332452    7.296521   18.192761    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.013985    7.036186   18.898389    ( 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 20:28:53  -134.375365  -3.45
iter:   2 20:30:27  -134.979011  -3.30  -2.81
iter:   3 20:31:59  -134.384957  -3.56  -2.32
iter:   4 20:33:31  -134.299690  -4.40  -2.76
iter:   5 20:35:06  -134.298007c -5.43  -3.47
iter:   6 20:36:41  -134.297636c -5.62  -3.69
iter:   7 20:38:15  -134.297568c -5.82  -3.85
iter:   8 20:39:50  -134.297657c -6.09  -3.98
iter:   9 20:41:24  -134.297723c -6.47  -4.10c
iter:  10 20:42:55  -134.297994c -6.54  -4.10c
iter:  11 20:44:27  -134.297688c -6.58  -3.99
iter:  12 20:45:59  -134.297654c -6.97  -4.43c
iter:  13 20:47:30  -134.297613c -7.32  -4.46c
iter:  14 20:49:02  -134.297602c -7.53c -4.59c

Converged after 14 iterations.

Dipole moment: (-155.228176, 1.550281, 0.035580) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.402586
Potential:      +36.491807
External:        +0.000000
XC:             +68.242094
Entropy (-ST):   -2.546144
Local:           -3.355845
--------------------------
Free energy:   -135.570674
Extrapolated:  -134.297602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44250    1.44490
  0   350     -0.43155    1.39992
  0   351     -0.40238    1.27079
  0   352     -0.38826    1.20421

  1   349     -0.38560    1.19142
  1   350     -0.37569    1.14327
  1   351     -0.35075    1.01957
  1   352     -0.33367    0.93427


Fermi level: -0.34684

No gap

Forces in eV/Ang:
  0 Pd    0.00408   -0.00233    0.00387
  1 Pd    0.00611   -0.00482    0.00939
  2 Pd    0.00935   -0.01016    0.00736
  3 Pd   -0.00749   -0.00119    0.00965
  4 Au   -0.00508   -0.00565    0.00796
  5 Pd   -0.00568    0.00308    0.00639
  6 Pd    0.00340   -0.01751   -0.00874
  7 Pd    0.01006   -0.00454   -0.01537
  8 Au   -0.00015   -0.00801    0.00203
  9 Pd   -0.00340    0.00306    0.01441
 10 Pd   -0.00180   -0.01306   -0.00347
 11 Pd    0.01188   -0.00383    0.01453
 12 Pd   -0.00770   -0.00059   -0.01018
 13 Pd   -0.00573    0.01275   -0.00648
 14 Pd   -0.01056    0.01213    0.00384
 15 Pd   -0.01034    0.01591   -0.00167
 16 Pd   -0.00175    0.00506    0.00825
 17 Pd    0.00027   -0.00870   -0.02054
 18 Pd    0.00184   -0.00836    0.00111
 19 Au   -0.01107    0.01114    0.00609
 20 Au   -0.00180    0.00688   -0.01523
 21 Pd   -0.00056    0.00714   -0.01132
 22 Pd    0.00041    0.00759   -0.01587
 23 Pd   -0.00439    0.00067   -0.01071
 24 Pd    0.00006   -0.00610    0.00358
 25 Pd    0.00025   -0.00720   -0.00133
 26 Pd   -0.00005    0.00435    0.00188
 27 Pd    0.00191   -0.00209   -0.00227
 28 Au   -0.00372    0.00855    0.01128
 29 Pd   -0.00466    0.00309    0.01029
 30 Pd    0.01361   -0.00077   -0.01274
 31 Au    0.00594   -0.00988    0.00071
 32 Pd   -0.00009   -0.00766    0.00768
 33 Pd    0.00753    0.00557    0.01333
 34 Pd    0.00942    0.00371    0.00302
 35 Au    0.00576   -0.01552    0.00823
 36 Au   -0.00616    0.01513   -0.01149
 37 Pd   -0.00882   -0.00115    0.00140
 38 Au    0.00565    0.00175   -0.00056
 39 Pd   -0.02115    0.00918    0.00450
 40 Pd    0.00304    0.01086   -0.00595
 41 Pd    0.00606    0.00743    0.00729
 42 Pd    0.00690   -0.00720   -0.00092
 43 Au    0.00467   -0.00128   -0.01028
 44 Pd    0.00045   -0.00261    0.00102
 45 Pd   -0.00106   -0.01158    0.00596
 46 Pd    0.00427    0.00139   -0.01109

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    39.048    39.047   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    180.493   180.493   1.2% |
Hamiltonian:                                25.389     0.129   0.0% |
 Atomic:                                     3.553     2.356   0.0% |
  XC Correction:                             1.197     1.197   0.0% |
 Calculate atomic Hamiltonians:             14.712    14.712   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 6.906     6.906   0.0% |
LCAO initialization:                       132.988     0.427   0.0% |
 LCAO eigensolver:                           8.694     0.003   0.0% |
  Calculate projections:                     0.096     0.096   0.0% |
  DenseAtomicCorrection:                     0.078     0.078   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           1.035     1.035   0.0% |
  Potential matrix:                          7.422     7.422   0.1% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                             121.973   121.973   0.8% |
 Set positions (LCAO WFS):                   1.894     0.451   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.963     0.963   0.0% |
  ST tci:                                    0.383     0.383   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.753     0.753   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                               14327.230   463.859   3.1% ||
 Davidson:                               12311.885  2560.358  17.3% |------|
  Apply H:                                1060.277  1043.806   7.1% |--|
   HMM T:                                   16.471    16.471   0.1% |
  Subspace diag:                          2060.868     0.044   0.0% |
   calc_h_matrix:                         1434.999   369.887   2.5% ||
    Apply H:                              1065.112  1047.920   7.1% |--|
     HMM T:                                 17.192    17.192   0.1% |
   diagonalize:                             36.694    36.694   0.2% |
   rotate_psi:                             589.132   589.132   4.0% |-|
  calc. matrices:                         4489.639  2373.925  16.1% |-----|
   Apply H:                               2115.713  2082.707  14.1% |-----|
    HMM T:                                  33.007    33.007   0.2% |
  diagonalize:                             955.004   955.004   6.5% |--|
  rotate_psi:                             1185.739  1185.739   8.0% |--|
 Density:                                  959.632     0.010   0.0% |
  Atomic density matrices:                   2.092     2.092   0.0% |
  Mix:                                     354.409   354.409   2.4% ||
  Multipole moments:                         0.175     0.175   0.0% |
  Pseudo density:                          602.945   602.936   4.1% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              541.728     2.771   0.0% |
  Atomic:                                   71.870    45.929   0.3% |
   XC Correction:                           25.941    25.941   0.2% |
  Calculate atomic Hamiltonians:           316.532   316.532   2.1% ||
  Communicate:                               0.140     0.140   0.0% |
  Poisson:                                   1.836     1.836   0.0% |
  XC 3D grid:                              148.578   148.578   1.0% |
 Orthonormalize:                            50.126     0.004   0.0% |
  calc_s_matrix:                             8.669     8.669   0.1% |
  inverse-cholesky:                          0.822     0.822   0.0% |
  projections:                              27.057    27.057   0.2% |
  rotate_psi_s:                             13.574    13.574   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      65.290    65.290   0.4% |
-------------------------------------------------------------------
Total:                                             14771.241 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 20:49:28 2023
