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

User:   lacmarco@node030.cluster
Date:   Wed Mar 22 16:52:06 2023
Arch:   x86_64
Pid:    53001
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 ...

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

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

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: 225.50 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                 
                                        Pd        
                   Pd             Pd              
             Au     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd    Pd       Pd                
          Au                                      
                          Pd                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     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 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 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 Au     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 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 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 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 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     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 16:54:30  -174.154214
iter:   2 16:55:19  -162.255126  -1.30  -1.20
iter:   3 16:56:09  -154.771902  -1.60  -1.27
iter:   4 16:56:58  -147.303409  -0.61  -1.32
iter:   5 16:57:48  -149.447485  -1.32  -1.62
iter:   6 16:58:38  -138.259373  -2.00  -1.67
iter:   7 16:59:28  -135.844159  -2.27  -1.85
iter:   8 17:00:18  -134.803971  -2.11  -1.92
iter:   9 17:01:10  -134.730775  -2.44  -2.03
iter:  10 17:01:59  -134.615025c -2.81  -2.11
iter:  11 17:02:50  -134.705431c -3.19  -2.18
iter:  12 17:03:40  -134.344124  -2.72  -2.21
iter:  13 17:04:31  -134.237999  -3.44  -2.38
iter:  14 17:05:21  -134.272936c -3.91  -2.53
iter:  15 17:06:12  -134.203791c -3.72  -2.56
iter:  16 17:07:02  -134.195997c -3.86  -2.78
iter:  17 17:07:52  -134.183336c -3.94  -2.96
iter:  18 17:08:43  -134.180781c -4.84  -3.29
iter:  19 17:09:32  -134.178739c -5.25  -3.33
iter:  20 17:10:23  -134.177840c -5.27  -3.43
iter:  21 17:11:14  -134.177533c -5.53  -3.45
iter:  22 17:12:04  -134.177452c -5.66  -3.51
iter:  23 17:12:54  -134.177138c -5.93  -3.56
iter:  24 17:13:45  -134.177219c -5.80  -3.68
iter:  25 17:14:35  -134.177057c -5.99  -3.78
iter:  26 17:15:25  -134.177021c -6.51  -3.92
iter:  27 17:16:16  -134.177002c -6.63  -3.96
iter:  28 17:17:06  -134.176874c -6.73  -4.05c
iter:  29 17:17:57  -134.176793c -6.64  -4.15c
iter:  30 17:18:47  -134.176786c -7.25  -4.27c
iter:  31 17:19:38  -134.176767c -7.25  -4.34c
iter:  32 17:20:28  -134.176762c -7.57c -4.37c

Converged after 32 iterations.

Dipole moment: (-156.053579, 1.268087, 0.120728) |e|*Ang

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

Kinetic:       -221.164973
Potential:      +24.173764
External:        +0.000000
XC:             +67.484252
Entropy (-ST):   -2.544835
Local:           -3.397388
--------------------------
Free energy:   -135.449180
Extrapolated:  -134.176762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43929    1.46087
  0   350     -0.42673    1.40998
  0   351     -0.41585    1.36372
  0   352     -0.38133    1.20561

  1   349     -0.38027    1.20054
  1   350     -0.37594    1.17967
  1   351     -0.34535    1.02867
  1   352     -0.33059    0.95492


Fermi level: -0.33961

No gap

Forces in eV/Ang:
  0 Au   -0.20507    0.00260   -0.12950
  1 Pd   -0.05209    0.13570    0.32202
  2 Au    0.20282    0.07347   -0.37706
  3 Au    0.07727   -0.07718   -0.41035
  4 Pd    0.09265    0.02459   -0.19139
  5 Pd    0.04960   -0.04985   -0.08185
  6 Pd   -0.16679    0.23142   -0.06437
  7 Pd   -0.24570    0.35845    0.00146
  8 Pd    0.01476   -0.11084    0.21187
  9 Pd    0.34232    0.06660    0.09309
 10 Pd   -0.06483   -0.09264   -0.09562
 11 Pd    0.02102   -0.02724    0.13620
 12 Au   -0.07949    0.22191   -0.08515
 13 Pd   -0.39417   -0.03455   -0.01613
 14 Pd    0.09124   -0.07694   -0.15043
 15 Au    0.07942    0.16144   -0.20781
 16 Pd    0.21921   -0.28751    0.01165
 17 Pd    0.10771   -0.00255    0.38604
 18 Pd   -0.14503    0.07700    0.41379
 19 Pd   -0.01149   -0.08419    0.16330
 20 Pd    0.00880   -0.06058    0.06478
 21 Au   -0.15672   -0.00525    0.58182
 22 Pd   -0.02307   -0.05368   -0.45510
 23 Pd   -0.13481   -0.12674   -0.54063
 24 Pd   -0.06538    0.07489    0.38916
 25 Pd   -0.03189    0.01296    0.36436
 26 Au    0.28533   -0.13896   -0.52952
 27 Pd   -0.02868   -0.18374   -0.03582
 28 Pd    0.15062   -0.12834   -0.15529
 29 Pd    0.14359   -0.21235   -0.26521
 30 Pd   -0.34686    0.00599    0.07955
 31 Pd   -0.19380    0.17914    0.08442
 32 Au   -0.13023   -0.26600    0.02240
 33 Pd    0.05823   -0.03443    0.04339
 34 Pd    0.38425   -0.02274   -0.19267
 35 Pd   -0.03962   -0.09402   -0.07436
 36 Pd   -0.05933    0.16956   -0.14729
 37 Pd    0.02093    0.09248   -0.22662
 38 Pd   -0.21231   -0.02675    0.18497
 39 Au    0.02100    0.09944    0.23518
 40 Au   -0.02095   -0.40047    0.55937
 41 Pd    0.31847    0.02182    0.12019
 42 Pd   -0.03763    0.16626    0.30701
 43 Pd    0.06532   -0.05744    0.24411
 44 Pd    0.13277    0.15129   -0.12725
 45 Pd   -0.14923   -0.02164   -0.07177
 46 Pd    0.11281    0.34619   -0.45438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.260379    0.000260    9.987050    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070863    2.212215   10.032202    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608389    4.038196   10.781681    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.800648    1.824486   10.778352    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290151    3.666868   11.619634    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490659    1.460779   11.630588    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956986    3.321109   12.451723    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153909    1.135167   12.458306    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691990    2.920443   13.298733    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929559    0.739542   13.286855    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376810    2.555822   14.087371    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590209    0.363717   14.110553    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068123    2.220836   14.907805    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.241469   -0.003455   14.914707    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802044    1.824511   15.720664    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.596049    4.046993   15.714926    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507620    1.437012   16.556258    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291657    3.664154   16.593697    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.163976    1.107023   17.415858    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972516    3.289549   17.390810    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896207    0.726823   18.200344    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.674842    2.931001   18.252048    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585800    0.361073   18.967743    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369812    2.552411   18.959190    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864720    4.404779   10.038916    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663256    6.597231   10.036436    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.207012    8.414243   10.766435    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380424    6.211120   10.815805    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.886320    8.048864   11.623245    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.090431    5.841819   11.612252    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529352    7.695857   12.466114    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749471    5.514526   12.466601    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.267863    7.302217   13.279786    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491523    5.126729   13.281885    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.012090    6.960102   14.077666    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174517    4.754329   14.089497    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660512    6.612891   14.901591    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873351    4.406538   14.893657    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362062    6.226820   15.754204    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180579    8.438083   15.759224    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.073978    5.823006   16.611030    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903105    8.063881   16.567112    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765089    5.513239   17.405181    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570570    7.689514   17.398890    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498977    5.145301   18.181141    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265963    7.326653   18.186689    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.984946    6.996995   18.967815    ( 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 17:21:40  -140.535885  -1.46
iter:   2 17:22:25  -168.764061  -1.31  -1.86
iter:   3 17:23:16  -137.886702  -1.84  -1.51
iter:   4 17:24:25  -135.082359  -2.35  -2.06
iter:   5 17:25:18  -134.713377  -2.98  -2.40
iter:   6 17:26:09  -134.590949  -3.06  -2.53
iter:   7 17:27:02  -134.564994c -3.81  -2.70
iter:   8 17:27:54  -134.591369c -3.76  -2.76
iter:   9 17:28:47  -134.537104c -3.98  -2.72
iter:  10 17:29:40  -134.531359c -4.35  -2.95
iter:  11 17:30:33  -134.528947c -4.81  -3.06
iter:  12 17:31:25  -134.526946c -4.57  -3.14
iter:  13 17:32:29  -134.527012c -4.88  -3.28
iter:  14 17:33:23  -134.527816c -5.23  -3.43
iter:  15 17:34:15  -134.534001c -5.20  -3.45
iter:  16 17:35:06  -134.526670c -5.40  -3.25
iter:  17 17:35:58  -134.526256c -5.58  -3.65
iter:  18 17:36:49  -134.525836c -5.76  -3.76
iter:  19 17:37:41  -134.525775c -6.01  -3.89
iter:  20 17:38:31  -134.525630c -6.38  -3.97
iter:  21 17:39:16  -134.526044c -6.27  -4.02c
iter:  22 17:40:01  -134.525595c -6.53  -3.85
iter:  23 17:40:52  -134.525549c -6.83  -4.14c
iter:  24 17:41:43  -134.525541c -6.95  -4.24c
iter:  25 17:42:34  -134.525562c -7.28  -4.29c
iter:  26 17:43:38  -134.525552c -7.28  -4.38c
iter:  27 17:44:35  -134.525662c -7.23  -4.44c
iter:  28 17:45:27  -134.525614c -7.45c -4.31c

Converged after 28 iterations.

Dipole moment: (-158.000615, 1.380415, 0.115266) |e|*Ang

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

Kinetic:       -234.850043
Potential:      +36.231514
External:        +0.000000
XC:             +68.707006
Entropy (-ST):   -2.530006
Local:           -3.349088
--------------------------
Free energy:   -135.790617
Extrapolated:  -134.525614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44844    1.44829
  0   350     -0.43470    1.39178
  0   351     -0.43012    1.37221
  0   352     -0.39193    1.19743

  1   349     -0.39288    1.20198
  1   350     -0.38501    1.16395
  1   351     -0.35899    1.03529
  1   352     -0.34542    0.96751


Fermi level: -0.35192

No gap

Forces in eV/Ang:
  0 Au   -0.02464   -0.03545    0.02291
  1 Pd   -0.03114    0.03509    0.20607
  2 Au    0.03546   -0.06630   -0.11104
  3 Au    0.10200   -0.00035   -0.16008
  4 Pd   -0.04239    0.07696   -0.15185
  5 Pd   -0.09178    0.03568   -0.08355
  6 Pd    0.04795    0.00271    0.01065
  7 Pd    0.02567   -0.06449   -0.02621
  8 Pd    0.00028   -0.00048   -0.16571
  9 Pd    0.00768   -0.05947   -0.12121
 10 Pd   -0.05848    0.00734    0.01290
 11 Pd   -0.02328    0.03313    0.03028
 12 Au   -0.03853   -0.03789    0.07313
 13 Pd    0.01665   -0.01698    0.00440
 14 Pd    0.10221    0.06728    0.12629
 15 Au   -0.05497   -0.06111    0.17159
 16 Pd    0.01738    0.04563   -0.07133
 17 Pd    0.02075   -0.02760    0.13683
 18 Pd    0.02480   -0.01550    0.18675
 19 Pd    0.11109   -0.16214    0.08640
 20 Pd   -0.03284    0.03152    0.01874
 21 Au   -0.09424    0.10540    0.14556
 22 Pd    0.02084   -0.02399   -0.22242
 23 Pd   -0.14034   -0.06804   -0.27993
 24 Pd    0.02299    0.03389    0.22341
 25 Pd   -0.01997   -0.00920    0.21213
 26 Au    0.03445   -0.10508   -0.14761
 27 Pd    0.03491    0.01373   -0.00757
 28 Pd   -0.02174    0.04060   -0.15783
 29 Pd   -0.04611    0.02100   -0.17638
 30 Pd   -0.03809    0.04419    0.01534
 31 Pd    0.05805   -0.08033    0.02601
 32 Au    0.06246    0.12344   -0.04342
 33 Pd   -0.05387   -0.06822   -0.10188
 34 Pd   -0.05616    0.02583    0.07291
 35 Pd   -0.04332    0.05859    0.06996
 36 Pd   -0.00650    0.00525    0.03613
 37 Pd    0.01482    0.07164    0.02056
 38 Pd    0.01834    0.06031    0.03634
 39 Au   -0.02029   -0.06793   -0.02055
 40 Au   -0.04729   -0.11457    0.10365
 41 Pd    0.04968   -0.07261   -0.12558
 42 Pd    0.10287   -0.03306    0.13175
 43 Pd    0.07613   -0.07119    0.19316
 44 Pd    0.00480    0.01284   -0.04641
 45 Pd   -0.08467    0.02443    0.00328
 46 Pd    0.05883    0.28261   -0.19429

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.252254   -0.004144    9.986767    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065664    2.219959   10.066052    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617823    4.031640   10.758459    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.815393    1.822552   10.748134    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287077    3.677167   11.595814    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480308    1.464054   11.618056    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958945    3.327115   12.451489    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151128    1.135816   12.455038    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692387    2.917670   13.283038    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.938908    0.733678   13.273860    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367854    2.554479   14.086656    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587789    0.367225   14.117704    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.061322    2.221493   14.914935    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.233917   -0.006441   14.914867    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817158    1.831106   15.732896    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.591066    4.043245   15.731460    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515176    1.435725   16.547554    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296909    3.660613   16.620389    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.163551    1.106955   17.449521    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986233    3.267057   17.405695    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892285    0.729312   18.204292    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.659129    2.944154   18.284634    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587862    0.356736   18.928575    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348827    2.540735   18.910681    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866017    4.410883   10.076594    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659959    6.596389   10.072087    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218338    8.397600   10.734871    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384121    6.208352   10.813974    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.887268    8.050839   11.599554    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088136    5.839267   11.583534    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.516061    7.701572   12.469995    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752042    5.508789   12.471946    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.272546    7.311260   13.274863    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486160    5.117289   13.270109    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.014419    6.962801   14.082137    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168088    4.759411   14.096493    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658241    6.617703   14.902538    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875731    4.417829   14.890700    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359176    6.233765   15.763311    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178536    8.431957   15.762392    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.067505    5.798765   16.637784    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.917162    8.055265   16.554229    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777130    5.513144   17.429300    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581762    7.679137   17.429207    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.502832    5.150623   18.172178    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.251640    7.329202   18.185345    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.995121    7.041082   18.932209    ( 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 17:46:44  -137.484422  -1.83
iter:   2 17:47:36  -151.245109  -1.65  -2.02
iter:   3 17:48:28  -135.969041  -2.11  -1.70
iter:   4 17:49:20  -134.831805  -2.79  -2.26
iter:   5 17:50:14  -134.703549  -3.35  -2.64
iter:   6 17:51:06  -134.690699c -3.76  -2.75
iter:   7 17:51:59  -134.655093c -4.14  -2.85
iter:   8 17:52:51  -134.648200c -4.30  -3.01
iter:   9 17:53:44  -134.646295c -4.44  -3.14
iter:  10 17:54:37  -134.647131c -5.00  -3.28
iter:  11 17:55:30  -134.645292c -5.26  -3.29
iter:  12 17:56:22  -134.644455c -4.75  -3.39
iter:  13 17:57:15  -134.644463c -5.39  -3.65
iter:  14 17:58:14  -134.644064c -5.87  -3.58
iter:  15 17:59:08  -134.643747c -5.72  -3.76
iter:  16 18:00:16  -134.643665c -5.81  -3.92
iter:  17 18:01:07  -134.643621c -6.28  -4.03c
iter:  18 18:01:58  -134.643470c -6.49  -4.04c
iter:  19 18:02:49  -134.643355c -6.52  -4.19c
iter:  20 18:03:39  -134.643404c -6.98  -4.37c
iter:  21 18:04:29  -134.643339c -7.08  -4.41c
iter:  22 18:05:20  -134.643359c -7.29  -4.51c
iter:  23 18:06:12  -134.643385c -7.48c -4.66c

Converged after 23 iterations.

Dipole moment: (-157.975607, 1.740732, 0.108661) |e|*Ang

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

Kinetic:       -235.817971
Potential:      +36.865508
External:        +0.000000
XC:             +68.918890
Entropy (-ST):   -2.505503
Local:           -3.357060
--------------------------
Free energy:   -135.896136
Extrapolated:  -134.643385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45698    1.43673
  0   350     -0.44778    1.39877
  0   351     -0.43985    1.36491
  0   352     -0.40620    1.21104

  1   349     -0.40415    1.20125
  1   350     -0.39366    1.15044
  1   351     -0.37151    1.04081
  1   352     -0.35841    0.97533


Fermi level: -0.36334

No gap

Forces in eV/Ang:
  0 Au    0.02826   -0.02170    0.04569
  1 Pd    0.01747   -0.03573    0.06962
  2 Au    0.01310   -0.04360   -0.08827
  3 Au   -0.00989   -0.03152   -0.10392
  4 Pd   -0.03504    0.02979   -0.01947
  5 Pd   -0.01482    0.01752   -0.04771
  6 Pd    0.01381   -0.06743    0.14672
  7 Pd    0.03049   -0.07839    0.02489
  8 Pd   -0.02560    0.01636   -0.08492
  9 Pd   -0.05736    0.00047   -0.08630
 10 Pd    0.00650    0.05439   -0.00466
 11 Pd   -0.04202    0.03720   -0.05391
 12 Au    0.03179   -0.06470    0.05845
 13 Pd    0.10134   -0.00128    0.03616
 14 Pd   -0.01728    0.02098    0.04290
 15 Au   -0.01502   -0.02621    0.03959
 16 Pd   -0.02243    0.03477   -0.12183
 17 Pd    0.03936   -0.00491   -0.04637
 18 Pd    0.07212   -0.07522    0.04222
 19 Pd    0.05008   -0.07368    0.02493
 20 Pd   -0.03178    0.04748   -0.02101
 21 Au   -0.05005    0.06111    0.09623
 22 Pd    0.02752    0.04718   -0.07282
 23 Pd   -0.11965   -0.02430    0.00429
 24 Pd    0.05495   -0.00516    0.03015
 25 Pd    0.01000   -0.03042    0.05397
 26 Au   -0.02555    0.00020   -0.08504
 27 Pd    0.00781    0.06823   -0.00742
 28 Pd   -0.07570    0.03614   -0.05628
 29 Pd   -0.06550    0.07575   -0.02050
 30 Pd    0.06709    0.04393    0.04859
 31 Pd    0.04623   -0.02935    0.08413
 32 Au    0.02245    0.06158   -0.05558
 33 Pd   -0.01915   -0.00126   -0.00654
 34 Pd   -0.11443   -0.00654    0.02006
 35 Pd   -0.03767    0.04629    0.03094
 36 Pd    0.06091   -0.07387    0.06611
 37 Pd   -0.01443   -0.00939    0.09912
 38 Pd    0.02576   -0.00116   -0.09746
 39 Au    0.03209    0.00242   -0.03435
 40 Au    0.01274   -0.03585    0.00956
 41 Pd   -0.04800   -0.06014   -0.19108
 42 Pd    0.02723   -0.03502    0.05605
 43 Pd    0.02084   -0.00135    0.08602
 44 Pd   -0.00653   -0.04043    0.06238
 45 Pd    0.02068    0.03545    0.06006
 46 Pd    0.01201    0.13877   -0.02916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.251417   -0.008217    9.991297    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066043    2.218803   10.088406    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.624618    4.024911   10.735625    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818847    1.816775   10.720928    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282664    3.684218   11.584558    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476223    1.466668   11.607257    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959235    3.322388   12.470645    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151471    1.129803   12.457606    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689182    2.917786   13.270041    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.937821    0.733060   13.259879    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365598    2.560387   14.084628    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581689    0.372871   14.113919    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.062894    2.215630   14.923692    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.240820   -0.007827   14.919641    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819875    1.834712   15.740031    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588723    4.040728   15.738538    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516841    1.436512   16.528811    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305004    3.658991   16.625857    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171457    1.097639   17.469242    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996487    3.250097   17.415022    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887039    0.735676   18.203265    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.646241    2.955845   18.313567    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591862    0.361373   18.902724    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.325344    2.532788   18.891854    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873030    4.412708   10.095401    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660066    6.592181   10.093305    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.221388    8.391553   10.708390    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385786    6.214631   10.812034    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879078    8.054667   11.583762    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080409    5.846268   11.569934    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.517395    7.709129   12.478639    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756577    5.505551   12.485882    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.275184    7.318660   13.266279    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482887    5.114231   13.266707    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.004248    6.962323   14.083608    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160776    4.765865   14.101596    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665217    6.611007   14.909952    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874642    4.420644   14.900606    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359267    6.235073   15.754703    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.182651    8.431950   15.761490    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.067300    5.782527   16.653090    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.918275    8.045094   16.526315    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783500    5.510435   17.447085    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588336    7.675534   17.451899    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.504616    5.148393   18.176761    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.248862    7.334430   18.192290    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.000826    7.075838   18.913254    ( 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 18:07:26  -135.015387  -2.21
iter:   2 18:08:07  -136.043008  -2.66  -2.48
iter:   3 18:08:54  -135.067108  -2.94  -2.21
iter:   4 18:09:37  -134.707615  -3.68  -2.47
iter:   5 18:10:23  -134.707804  -4.06  -3.06
iter:   6 18:11:13  -134.697881c -4.35  -3.06
iter:   7 18:12:04  -134.696886c -4.45  -3.23
iter:   8 18:12:55  -134.695776c -4.92  -3.36
iter:   9 18:13:46  -134.695010c -5.05  -3.48
iter:  10 18:14:36  -134.695446c -5.22  -3.62
iter:  11 18:15:27  -134.694567c -5.63  -3.66
iter:  12 18:16:18  -134.694384c -5.84  -3.77
iter:  13 18:17:09  -134.694407c -5.98  -3.92
iter:  14 18:17:59  -134.694281c -6.11  -4.06c
iter:  15 18:18:51  -134.694333c -6.39  -4.19c
iter:  16 18:19:55  -134.694230c -6.71  -4.20c
iter:  17 18:20:49  -134.694254c -7.04  -4.26c
iter:  18 18:21:42  -134.694254c -6.94  -4.29c
iter:  19 18:22:34  -134.694247c -7.09  -4.37c
iter:  20 18:23:34  -134.694279c -7.33  -4.47c
iter:  21 18:24:26  -134.694297c -7.42c -4.55c

Converged after 21 iterations.

Dipole moment: (-157.153919, 1.962428, 0.104655) |e|*Ang

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

Kinetic:       -237.704191
Potential:      +38.393798
External:        +0.000000
XC:             +69.200276
Entropy (-ST):   -2.487136
Local:           -3.340611
--------------------------
Free energy:   -135.937865
Extrapolated:  -134.694297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46693    1.43397
  0   350     -0.45987    1.40487
  0   351     -0.44857    1.35659
  0   352     -0.42032    1.22764

  1   349     -0.41451    1.19993
  1   350     -0.40326    1.14539
  1   351     -0.38228    1.04152
  1   352     -0.36809    0.97056


Fermi level: -0.37397

No gap

Forces in eV/Ang:
  0 Au    0.02422   -0.00091    0.02339
  1 Pd    0.02850   -0.02410    0.00672
  2 Au    0.00311   -0.01405   -0.03143
  3 Au   -0.02589   -0.00436   -0.04213
  4 Pd    0.00570   -0.00079    0.05052
  5 Pd    0.01314    0.00093   -0.01121
  6 Pd   -0.01456   -0.00944    0.07111
  7 Pd    0.00487   -0.01617    0.04551
  8 Pd   -0.01907    0.01959   -0.03375
  9 Pd   -0.05190    0.01972   -0.05607
 10 Pd    0.04172    0.02771   -0.03262
 11 Pd    0.00076   -0.01137   -0.09057
 12 Au    0.00260   -0.02041    0.02906
 13 Pd    0.04876    0.00258    0.03306
 14 Pd   -0.00900    0.00453   -0.01622
 15 Au    0.01149   -0.03393    0.01985
 16 Pd   -0.02075    0.01947   -0.06990
 17 Pd   -0.00379   -0.02862   -0.07351
 18 Pd   -0.01225   -0.02478   -0.01826
 19 Pd   -0.02682    0.02390    0.00521
 20 Pd    0.01965    0.03420   -0.01524
 21 Au   -0.01424    0.01867    0.03783
 22 Pd   -0.01109    0.06167   -0.03487
 23 Pd   -0.03768   -0.00654    0.06742
 24 Pd    0.02447   -0.02802    0.01362
 25 Pd    0.01658   -0.02469   -0.00163
 26 Au   -0.03868    0.03752   -0.05476
 27 Pd   -0.02681    0.02557   -0.01159
 28 Pd   -0.02637   -0.00272    0.02168
 29 Pd   -0.00026    0.00389    0.05029
 30 Pd    0.01926    0.01825    0.04768
 31 Pd   -0.00172    0.01254    0.05404
 32 Au    0.00655    0.02346   -0.03281
 33 Pd   -0.00811    0.02076   -0.02142
 34 Pd   -0.04897   -0.03484   -0.03154
 35 Pd    0.00837   -0.00368   -0.00522
 36 Pd    0.02520   -0.01839    0.03365
 37 Pd   -0.01939   -0.02321    0.08553
 38 Pd    0.05048   -0.01521   -0.01542
 39 Au    0.02843   -0.04727   -0.02278
 40 Au    0.01133    0.04414   -0.00567
 41 Pd   -0.02765   -0.02282   -0.08966
 42 Pd   -0.01624    0.00989    0.01314
 43 Pd   -0.01533    0.00943   -0.01191
 44 Pd    0.01777   -0.03245    0.04002
 45 Pd    0.06317   -0.01776    0.02000
 46 Pd    0.00239    0.02366    0.03245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.253385   -0.009403    9.994860    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069246    2.216381   10.096474    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.627284    4.021499   10.725151    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.817502    1.814962   10.707675    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282522    3.686243   11.586806    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476390    1.467444   11.602776    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957339    3.321244   12.482909    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151556    1.127285   12.463618    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686242    2.919927   13.262431    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932267    0.735076   13.249292    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369715    2.564697   14.079881    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580582    0.372622   14.102435    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.062777    2.212395   14.929413    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.247027   -0.008041   14.924694    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.820637    1.836372   15.739999    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589487    4.035833   15.743445    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515428    1.438625   16.515905    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306491    3.654712   16.620211    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170955    1.092988   17.473764    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995942    3.248228   17.418808    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888360    0.741284   18.201571    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.640631    2.961367   18.327011    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591251    0.369641   18.889780    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.314503    2.529398   18.892326    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877381    4.410049   10.104200    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661885    6.588236   10.100326    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218324    8.393706   10.693338    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382893    6.218469   10.810000    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874607    8.054947   11.581594    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079085    5.847410   11.571220    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518426    7.713262   12.486693    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757063    5.506378   12.495779    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.276697    7.323341   13.260208    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480902    5.115512   13.262396    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996989    6.957956   14.079904    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160005    4.766785   14.102288    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669348    6.608184   14.915403    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872199    4.419255   14.912706    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365230    6.233906   15.752345    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.186855    8.425456   15.759021    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.068123    5.782778   16.658095    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916598    8.039717   16.509112    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783482    5.511488   17.454333    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588544    7.675147   17.457197    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.507738    5.144525   18.181713    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.255062    7.333209   18.195810    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.003152    7.089108   18.910460    ( 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 18:25:42  -134.748843  -2.77
iter:   2 18:26:52  -134.837818  -3.54  -2.92
iter:   3 18:27:45  -134.754288c -3.86  -2.69
iter:   4 18:28:37  -134.713177c -4.46  -2.88
iter:   5 18:29:29  -134.712002c -4.80  -3.34
iter:   6 18:30:20  -134.711545c -4.78  -3.43
iter:   7 18:31:13  -134.711139c -5.26  -3.60
iter:   8 18:32:08  -134.711232c -5.56  -3.68
iter:   9 18:33:00  -134.711391c -5.65  -3.79
iter:  10 18:34:14  -134.710793c -5.80  -3.66
iter:  11 18:35:19  -134.710479c -6.09  -3.88
iter:  12 18:36:24  -134.710410c -6.38  -4.09c
iter:  13 18:37:15  -134.710365c -6.63  -4.17c
iter:  14 18:38:06  -134.710421c -6.81  -4.25c
iter:  15 18:38:57  -134.710324c -6.85  -4.34c
iter:  16 18:39:47  -134.710367c -7.06  -4.27c
iter:  17 18:40:38  -134.710336c -7.30  -4.44c
iter:  18 18:41:29  -134.710322c -7.49c -4.60c

Converged after 18 iterations.

Dipole moment: (-157.015127, 2.093528, 0.103142) |e|*Ang

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

Kinetic:       -237.775937
Potential:      +38.396777
External:        +0.000000
XC:             +69.253447
Entropy (-ST):   -2.483335
Local:           -3.342942
--------------------------
Free energy:   -135.951990
Extrapolated:  -134.710322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47160    1.43570
  0   350     -0.46417    1.40511
  0   351     -0.45303    1.35752
  0   352     -0.42595    1.23421

  1   349     -0.41897    1.20097
  1   350     -0.40767    1.14619
  1   351     -0.38633    1.04053
  1   352     -0.37157    0.96678


Fermi level: -0.37822

No gap

Forces in eV/Ang:
  0 Au   -0.00116    0.00697    0.02246
  1 Pd    0.00359    0.00617    0.00158
  2 Au    0.01087   -0.00871   -0.00148
  3 Au    0.00497   -0.00774   -0.00870
  4 Pd    0.00876   -0.00177    0.03241
  5 Pd    0.00804   -0.00072   -0.01602
  6 Pd   -0.00786    0.00711    0.03003
  7 Pd   -0.00490    0.00281    0.02007
  8 Pd   -0.00222    0.01189   -0.01315
  9 Pd   -0.02421    0.01546   -0.03195
 10 Pd    0.00592    0.01241   -0.03479
 11 Pd   -0.00719   -0.00175   -0.05846
 12 Au    0.02086   -0.02904    0.03315
 13 Pd    0.02111   -0.00894    0.03337
 14 Pd   -0.01506   -0.01786   -0.02490
 15 Au    0.00784    0.00630   -0.00103
 16 Pd   -0.01869   -0.00214   -0.03603
 17 Pd   -0.01223   -0.02134   -0.02336
 18 Pd   -0.01898   -0.01560   -0.01666
 19 Pd   -0.03720    0.02742    0.01283
 20 Pd    0.00785    0.02941   -0.03662
 21 Au   -0.01961    0.02192    0.00733
 22 Pd   -0.01878    0.03576   -0.04020
 23 Pd    0.00250   -0.00521    0.02676
 24 Pd    0.00238   -0.01359    0.02156
 25 Pd    0.00344   -0.00825    0.01017
 26 Au   -0.00976   -0.00191   -0.02319
 27 Pd   -0.01098    0.00167   -0.00263
 28 Pd   -0.01519   -0.01055    0.00661
 29 Pd    0.00059    0.00365    0.02838
 30 Pd    0.00585    0.00060    0.01411
 31 Pd   -0.00161    0.00804    0.02941
 32 Au   -0.00765   -0.00837   -0.02945
 33 Pd   -0.00488    0.01966   -0.00446
 34 Pd   -0.01289   -0.02292   -0.03623
 35 Pd    0.00427    0.00264   -0.00021
 36 Pd    0.02458   -0.01875    0.02751
 37 Pd    0.00034   -0.01720    0.06658
 38 Pd    0.01495   -0.02870    0.01082
 39 Au    0.01494    0.00574   -0.00641
 40 Au    0.00547    0.01334    0.00402
 41 Pd   -0.00094    0.01299   -0.03490
 42 Pd   -0.00524    0.01840    0.01658
 43 Pd   -0.00125   -0.00099   -0.01977
 44 Pd    0.01870   -0.01390    0.00971
 45 Pd    0.03675   -0.01193    0.00700
 46 Pd    0.01876    0.00855    0.02956

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.255676   -0.010782    9.999006    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072975    2.213563   10.105863    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630387    4.017527   10.712962    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.815937    1.812853   10.692251    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282356    3.688599   11.589421    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476584    1.468347   11.597563    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955133    3.319912   12.497182    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151655    1.124355   12.470615    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682821    2.922418   13.253576    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925803    0.737423   13.236973    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374506    2.569713   14.074357    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579294    0.372331   14.089070    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.062641    2.208630   14.936071    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254251   -0.008290   14.930575    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.821525    1.838304   15.739961    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.590376    4.030137   15.749154    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513783    1.441085   16.500886    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308221    3.649732   16.613640    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170371    1.087577   17.479027    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995307    3.246053   17.423213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889898    0.747810   18.199600    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.634102    2.967792   18.342656    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590539    0.379263   18.874715    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.301887    2.525453   18.892875    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882444    4.406954   10.114440    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664001    6.583645   10.108497    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.214759    8.396212   10.675823    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379527    6.222936   10.807634    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869404    8.055273   11.579072    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077544    5.848739   11.572716    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.519626    7.718072   12.496066    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757628    5.507339   12.507296    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278458    7.328788   13.253143    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478593    5.117003   13.257380    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988542    6.952874   14.075594    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159108    4.767855   14.103094    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674156    6.604900   14.921747    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869357    4.417638   14.926787    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372170    6.232549   15.749601    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.191748    8.417898   15.756148    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.069082    5.783071   16.663919    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.914646    8.033459   16.489093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783462    5.512715   17.462768    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588786    7.674696   17.463362    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511372    5.140023   18.187477    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262276    7.331788   18.199907    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.005859    7.104550   18.907208    ( 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 18:42:44  -134.757172  -2.64
iter:   2 18:43:32  -134.756238  -3.50  -2.89
iter:   3 18:44:17  -134.825967c -3.80  -2.91
iter:   4 18:45:00  -134.717624c -4.22  -2.69
iter:   5 18:45:51  -134.716465c -4.66  -3.27
iter:   6 18:46:41  -134.715142c -4.80  -3.36
iter:   7 18:47:31  -134.715125c -5.00  -3.47
iter:   8 18:48:22  -134.714822c -5.41  -3.60
iter:   9 18:49:12  -134.715586c -5.50  -3.71
iter:  10 18:50:03  -134.714583c -5.61  -3.56
iter:  11 18:50:54  -134.714026c -5.89  -3.76
iter:  12 18:51:44  -134.713841c -6.19  -4.00
iter:  13 18:52:34  -134.713906c -6.47  -4.09c
iter:  14 18:53:24  -134.713887c -6.61  -4.15c
iter:  15 18:54:15  -134.713811c -6.69  -4.28c
iter:  16 18:55:05  -134.713847c -6.88  -4.21c
iter:  17 18:55:56  -134.713814c -7.17  -4.38c
iter:  18 18:56:47  -134.713772c -7.26  -4.55c
iter:  19 18:57:38  -134.713808c -7.49c -4.62c

Converged after 19 iterations.

Dipole moment: (-156.787218, 2.250222, 0.101960) |e|*Ang

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

Kinetic:       -238.034940
Potential:      +38.579843
External:        +0.000000
XC:             +69.321566
Entropy (-ST):   -2.478457
Local:           -3.341049
--------------------------
Free energy:   -135.953037
Extrapolated:  -134.713808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47754    1.43814
  0   350     -0.46951    1.40510
  0   351     -0.45869    1.35893
  0   352     -0.43249    1.23989

  1   349     -0.42483    1.20348
  1   350     -0.41326    1.14742
  1   351     -0.39132    1.03878
  1   352     -0.37613    0.96287


Fermi level: -0.38356

No gap

Forces in eV/Ang:
  0 Au   -0.02949    0.01677    0.01284
  1 Pd   -0.02405    0.03752   -0.00610
  2 Au    0.01996   -0.00478    0.02834
  3 Au    0.04382   -0.01312    0.02551
  4 Pd    0.01365   -0.00631    0.01349
  5 Pd    0.00252   -0.00255   -0.01823
  6 Pd   -0.00164    0.03260   -0.02809
  7 Pd   -0.01764    0.03101   -0.01186
  8 Pd    0.01838    0.00146    0.02354
  9 Pd    0.01136    0.00838    0.01006
 10 Pd   -0.03477   -0.00893   -0.03072
 11 Pd   -0.01468    0.00748   -0.01401
 12 Au    0.03863   -0.03539    0.03119
 13 Pd   -0.01941   -0.02027    0.02538
 14 Pd   -0.02203   -0.04446   -0.04510
 15 Au    0.00807    0.05511   -0.03185
 16 Pd   -0.01007   -0.03248    0.01392
 17 Pd   -0.02508   -0.00569    0.02971
 18 Pd   -0.03097    0.00129   -0.01899
 19 Pd   -0.05100    0.04343    0.01756
 20 Pd   -0.00492    0.01155   -0.05414
 21 Au   -0.02408    0.03053   -0.02547
 22 Pd   -0.03320    0.00061   -0.04199
 23 Pd    0.05971    0.00444   -0.01623
 24 Pd   -0.02260   -0.00068    0.03107
 25 Pd   -0.00922    0.01392    0.01721
 26 Au    0.02399   -0.04451    0.00890
 27 Pd    0.00739   -0.02928    0.00497
 28 Pd    0.00269   -0.01918   -0.00412
 29 Pd    0.00583   -0.00281    0.00888
 30 Pd   -0.00952   -0.02624   -0.03037
 31 Pd   -0.00915    0.00555   -0.00448
 32 Au   -0.02524   -0.04691   -0.01784
 33 Pd    0.00243    0.01888    0.02042
 34 Pd    0.03499   -0.00975   -0.03849
 35 Pd    0.00502    0.00627    0.00312
 36 Pd    0.01657   -0.01387    0.01098
 37 Pd    0.02375   -0.00424    0.02807
 38 Pd   -0.02523   -0.04515    0.04205
 39 Au   -0.00008    0.05956    0.00827
 40 Au   -0.00140   -0.01840    0.00869
 41 Pd    0.03069    0.05432    0.05021
 42 Pd    0.00343    0.02668    0.01101
 43 Pd    0.01241   -0.01444   -0.03821
 44 Pd    0.01967    0.01056   -0.02368
 45 Pd    0.00323   -0.00848   -0.00687
 46 Pd    0.03328   -0.01996    0.02723

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.253598   -0.009249    9.999897    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070926    2.216482   10.103542    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.631228    4.017451   10.717284    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819245    1.812207   10.696748    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283401    3.687694   11.591032    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476829    1.468100   11.596885    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955421    3.322255   12.493733    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150682    1.126510   12.469175    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684550    2.922581   13.256018    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926498    0.737869   13.238779    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371629    2.568724   14.072478    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578306    0.372861   14.088620    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065883    2.205775   14.938056    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252826   -0.009786   14.932148    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819403    1.834650   15.736410    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.590900    4.034700   15.746361    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512623    1.438827   16.503390    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305722    3.649662   16.615495    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168035    1.088087   17.475841    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991008    3.250286   17.423763    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889518    0.748268   18.195289    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.633235    2.969504   18.337799    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587882    0.378708   18.873903    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.308315    2.526519   18.893163    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880274    4.406897   10.114963    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663200    6.585125   10.108056    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.216277    8.392960   10.679333    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380332    6.220519   10.808299    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869854    8.053857   11.579641    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078028    5.848676   11.574239    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.519450    7.715465   12.492690    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757094    5.507503   12.505723    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.276475    7.324950   13.252345    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478934    5.118591   13.259402    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991405    6.952462   14.073085    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159822    4.768291   14.103276    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675142    6.603815   14.922312    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871410    4.417118   14.928323    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370089    6.229012   15.752932    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.191314    8.423011   15.756583    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.068987    5.782758   16.662781    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916559    8.038425   16.494840    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783603    5.514527   17.462053    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589447    7.673808   17.458841    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.512413    5.140908   18.185394    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262465    7.331122   18.199085    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.007966    7.100374   18.910988    ( 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 18:58:53  -134.752522  -3.47
iter:   2 18:59:43  -135.089635  -3.59  -2.98
iter:   3 19:00:34  -134.724694  -3.92  -2.45
iter:   4 19:01:43  -134.718149  -4.95  -3.29
iter:   5 19:02:34  -134.717534c -5.36  -3.56
iter:   6 19:03:39  -134.717061c -5.59  -3.68
iter:   7 19:04:31  -134.716994c -5.73  -3.81
iter:   8 19:05:21  -134.717077c -6.04  -3.94
iter:   9 19:06:25  -134.717549c -6.29  -4.03c
iter:  10 19:07:30  -134.717105c -6.58  -3.91
iter:  11 19:08:37  -134.717170c -6.58  -4.19c
iter:  12 19:09:45  -134.717127c -6.91  -4.30c
iter:  13 19:10:36  -134.717148c -7.16  -4.40c
iter:  14 19:11:28  -134.717129c -7.33  -4.53c
iter:  15 19:12:51  -134.717191c -7.26  -4.69c
iter:  16 19:13:58  -134.717146c -7.68c -4.58c

Converged after 16 iterations.

Dipole moment: (-156.850810, 2.262940, 0.103503) |e|*Ang

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

Kinetic:       -237.862947
Potential:      +38.454391
External:        +0.000000
XC:             +69.290617
Entropy (-ST):   -2.480995
Local:           -3.358710
--------------------------
Free energy:   -135.957644
Extrapolated:  -134.717146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47661    1.43965
  0   350     -0.46806    1.40454
  0   351     -0.45759    1.35984
  0   352     -0.43084    1.23826

  1   349     -0.42352    1.20347
  1   350     -0.41195    1.14743
  1   351     -0.38986    1.03803
  1   352     -0.37483    0.96291


Fermi level: -0.38225

No gap

Forces in eV/Ang:
  0 Au   -0.00836    0.00691    0.00202
  1 Pd   -0.00040    0.00824   -0.00068
  2 Au    0.00681    0.00556    0.01197
  3 Au    0.00917   -0.01094    0.00771
  4 Pd    0.00423    0.00239    0.00849
  5 Pd    0.00186   -0.00642   -0.01408
  6 Pd    0.00238    0.01059    0.00397
  7 Pd   -0.00285    0.01051    0.00496
  8 Pd    0.00304    0.00545    0.02056
  9 Pd   -0.00130   -0.00561   -0.00161
 10 Pd   -0.00626   -0.01166    0.00041
 11 Pd    0.00274   -0.01150   -0.00771
 12 Au   -0.00740    0.01344   -0.00531
 13 Pd   -0.01594   -0.01576   -0.01204
 14 Pd    0.00903    0.00303   -0.02644
 15 Au   -0.00262   -0.00321   -0.01679
 16 Pd   -0.00712    0.00295   -0.00055
 17 Pd   -0.01038   -0.00845   -0.00334
 18 Pd   -0.01526   -0.00581   -0.00402
 19 Pd   -0.02552    0.01937    0.02016
 20 Pd   -0.00949    0.00317   -0.02506
 21 Au   -0.00145    0.01992   -0.02311
 22 Pd   -0.01528    0.01721   -0.02139
 23 Pd    0.01770   -0.00106   -0.01134
 24 Pd   -0.00163   -0.00402    0.01853
 25 Pd   -0.00432   -0.00048    0.00488
 26 Au    0.00751   -0.00883   -0.00744
 27 Pd    0.00265   -0.02005   -0.01354
 28 Pd    0.00576   -0.01041   -0.00631
 29 Pd    0.00269   -0.00528   -0.00096
 30 Pd   -0.00847   -0.01025   -0.00368
 31 Pd    0.00117   -0.00296    0.00329
 32 Au   -0.01318   -0.00799    0.01842
 33 Pd    0.00235    0.00777    0.01009
 34 Pd    0.01966    0.00862    0.00534
 35 Pd    0.00897   -0.01749    0.01495
 36 Pd   -0.01175    0.01516   -0.00695
 37 Pd    0.00987   -0.00406    0.00506
 38 Pd    0.01293   -0.00131    0.01357
 39 Au   -0.00272   -0.02387   -0.01105
 40 Au   -0.00136    0.01801    0.00073
 41 Pd    0.00698    0.00587    0.01160
 42 Pd    0.00236    0.02095    0.00827
 43 Pd    0.01075   -0.00999   -0.01775
 44 Pd    0.00723    0.00655    0.00183
 45 Pd    0.00445    0.00213   -0.00452
 46 Pd    0.01608   -0.00498    0.00759

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    27.878    27.878   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    104.438   104.438   1.2% |
Hamiltonian:                                17.691     0.095   0.0% |
 Atomic:                                     2.659     1.752   0.0% |
  XC Correction:                             0.907     0.907   0.0% |
 Calculate atomic Hamiltonians:              9.608     9.608   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 5.266     5.266   0.1% |
LCAO initialization:                        85.320     0.293   0.0% |
 LCAO eigensolver:                           5.694     0.002   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.449     0.449   0.0% |
  Potential matrix:                          5.108     5.108   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              78.274    78.274   0.9% |
 Set positions (LCAO WFS):                   1.059     0.244   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.544     0.544   0.0% |
  ST tci:                                    0.214     0.214   0.0% |
  mktci:                                     0.054     0.054   0.0% |
PWDescriptor:                                0.464     0.464   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                8251.143   507.856   6.0% |-|
 Davidson:                                6703.088  1306.613  15.3% |-----|
  Apply H:                                 660.238   647.473   7.6% |--|
   HMM T:                                   12.764    12.764   0.1% |
  Subspace diag:                          1182.908     0.032   0.0% |
   calc_h_matrix:                          873.388   207.160   2.4% ||
    Apply H:                               666.229   653.140   7.7% |--|
     HMM T:                                 13.089    13.089   0.2% |
   diagonalize:                             24.457    24.457   0.3% |
   rotate_psi:                             285.030   285.030   3.3% ||
  calc. matrices:                         2560.340  1247.877  14.6% |-----|
   Apply H:                               1312.463  1286.990  15.1% |-----|
    HMM T:                                  25.472    25.472   0.3% |
  diagonalize:                             448.695   448.695   5.3% |-|
  rotate_psi:                              544.294   544.294   6.4% |--|
 Density:                                  630.814     0.006   0.0% |
  Atomic density matrices:                   5.083     5.083   0.1% |
  Mix:                                     250.835   250.835   2.9% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          374.789   374.783   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              382.655     1.761   0.0% |
  Atomic:                                   68.829    50.287   0.6% |
   XC Correction:                           18.542    18.542   0.2% |
  Calculate atomic Hamiltonians:           204.933   204.933   2.4% ||
  Communicate:                               0.718     0.718   0.0% |
  Poisson:                                   0.969     0.969   0.0% |
  XC 3D grid:                              105.444   105.444   1.2% |
 Orthonormalize:                            26.729     0.002   0.0% |
  calc_s_matrix:                             4.749     4.749   0.1% |
  inverse-cholesky:                          0.612     0.612   0.0% |
  projections:                              14.614    14.614   0.2% |
  rotate_psi_s:                              6.752     6.752   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      41.220    41.220   0.5% |
-------------------------------------------------------------------
Total:                                              8528.192 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 19:14:14 2023
