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

User:   lacmarco@node028.cluster
Date:   Thu Mar 23 23:07:59 2023
Arch:   x86_64
Pid:    62182
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.18 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Au     Au             
              Pd      Pd     Au                   
        Pd             Pd             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 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 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 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 Au     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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 23:11:36  -178.513940
iter:   2 23:12:52  -166.754584  -1.29  -1.20
iter:   3 23:14:16  -161.044182  -1.60  -1.27
iter:   4 23:15:30  -195.329253  -0.69  -1.30
iter:   5 23:16:48  -149.488226  -0.95  -1.30
iter:   6 23:18:14  -142.991952  -1.81  -1.76
iter:   7 23:19:27  -142.194527  -2.23  -1.79
iter:   8 23:20:53  -138.609936  -1.92  -1.85
iter:   9 23:22:17  -138.212557  -2.59  -1.97
iter:  10 23:24:10  -138.337817  -2.56  -2.05
iter:  11 23:25:43  -138.077108c -3.12  -2.17
iter:  12 23:27:03  -138.164816c -3.13  -2.25
iter:  13 23:28:23  -137.845330c -3.13  -2.26
iter:  14 23:29:55  -137.731851  -3.50  -2.38
iter:  15 23:31:25  -137.649292c -3.23  -2.48
iter:  16 23:32:57  -137.654301c -3.58  -2.74
iter:  17 23:34:12  -137.611484c -3.79  -2.69
iter:  18 23:35:31  -137.620229c -4.17  -2.86
iter:  19 23:36:56  -137.587856c -4.11  -2.86
iter:  20 23:38:23  -137.584244c -4.77  -3.09
iter:  21 23:39:36  -137.584826c -5.04  -3.23
iter:  22 23:41:14  -137.584323c -5.08  -3.29
iter:  23 23:42:53  -137.585803c -5.26  -3.46
iter:  24 23:44:31  -137.583764c -5.46  -3.39
iter:  25 23:45:40  -137.583745c -6.13  -3.67
iter:  26 23:46:45  -137.583280c -5.97  -3.67
iter:  27 23:47:59  -137.583330c -6.14  -3.86
iter:  28 23:49:31  -137.583346c -6.43  -3.95
iter:  29 23:51:03  -137.583380c -6.47  -3.99
iter:  30 23:52:40  -137.583505c -6.61  -3.97
iter:  31 23:54:10  -137.583529c -6.62  -4.01c
iter:  32 23:55:17  -137.583434c -6.97  -4.11c
iter:  33 23:56:24  -137.583470c -7.31  -4.22c
iter:  34 23:57:33  -137.583445c -7.44c -4.34c

Converged after 34 iterations.

Dipole moment: (-157.618829, -0.393169, -0.055449) |e|*Ang

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

Kinetic:       -230.566272
Potential:      +28.147380
External:        +0.000000
XC:             +69.597699
Entropy (-ST):   -2.624434
Local:           -3.450035
--------------------------
Free energy:   -138.895662
Extrapolated:  -137.583445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37507    1.51153
  0   358     -0.36141    1.45937
  0   359     -0.32097    1.28608
  0   360     -0.29842    1.17958

  1   357     -0.30232    1.19840
  1   358     -0.29052    1.14112
  1   359     -0.27550    1.06683
  1   360     -0.26177    0.99833


Fermi level: -0.26211

No gap

Forces in eV/Ang:
  0 Pd   -0.05365   -0.04293    0.45157
  1 Pd   -0.00950   -0.05708    0.27627
  2 Pd    0.09454   -0.04966    0.07683
  3 Pd    0.14682    0.01791    0.01302
  4 Pd   -0.31573   -0.07181   -0.27628
  5 Pd   -0.07162    0.03494   -0.23609
  6 Au   -0.12271   -0.33079   -0.05262
  7 Pd   -0.24369    0.08213   -0.11210
  8 Pd    0.28197   -0.22215    0.13981
  9 Pd    0.12566    0.09914    0.19117
 10 Pd   -0.07754    0.17302    0.04423
 11 Pd   -0.04075    0.17201    0.03882
 12 Pd   -0.03142    0.01357   -0.12201
 13 Au   -0.00267    0.01079   -0.05246
 14 Pd    0.06347   -0.03021   -0.44551
 15 Pd    0.04774    0.14004   -0.22577
 16 Pd    0.06037   -0.16996   -0.11707
 17 Pd    0.03156    0.07916   -0.12901
 18 Pd   -0.06439   -0.14284    0.27013
 19 Au   -0.19591    0.19539    0.50588
 20 Au   -0.13968   -0.26862    0.44334
 21 Au   -0.01647    0.23019    0.38461
 22 Pd    0.05968   -0.13124   -0.32059
 23 Au    0.14403   -0.02377    0.10332
 24 Pd    0.15488   -0.13431    0.07662
 25 Pd    0.15970    0.01438    0.30810
 26 Au    0.00603    0.07674   -0.47831
 27 Pd   -0.21127   -0.04167    0.05722
 28 Pd    0.22533    0.34809   -0.40222
 29 Au   -0.34466    0.00800   -0.92398
 30 Pd   -0.00724    0.10867   -0.23006
 31 Au    0.46357    0.08091   -0.20311
 32 Pd   -0.20585   -0.11792    0.14493
 33 Pd    0.16884   -0.08774    0.06882
 34 Au   -0.04008    0.24531    0.45434
 35 Pd   -0.32987   -0.12598    0.33786
 36 Pd    0.12028   -0.09876    0.13643
 37 Pd    0.11252   -0.08166    0.12695
 38 Pd   -0.02009   -0.11900    0.03336
 39 Pd   -0.04229   -0.01264   -0.06235
 40 Pd   -0.04183    0.02705    0.14477
 41 Pd    0.19939   -0.14838    0.10564
 42 Pd    0.09695    0.23406    0.20541
 43 Pd    0.00248   -0.12787    0.32470
 44 Pd    0.03509    0.23607   -0.16448
 45 Pd   -0.03579   -0.15474   -0.13395
 46 Pd   -0.09070    0.16343   -0.32189
 47 Pd   -0.04193   -0.00021   -0.45845

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.275521   -0.004293   10.045157    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075122    2.192937   10.027627    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597561    4.025883   10.827070    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807602    1.833995   10.820689    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249313    3.657227   11.611145    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478538    1.469257   11.615165    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.961394    3.264888   12.452898    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154110    1.107536   12.446950    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718710    2.909312   13.291527    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907893    0.742795   13.296664    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375539    2.582388   14.101356    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584032    0.383642   14.100815    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072930    2.200002   14.904119    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280619    0.001079   14.911073    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799267    1.829183   15.691155    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592881    4.044854   15.713129    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491737    1.448768   16.543386    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284042    3.672324   16.542192    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172040    1.085038   17.401493    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.954074    3.317506   17.425068    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.881360    0.706019   18.238200    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.688866    2.954546   18.232327    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594075    0.353317   18.981193    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.397696    2.562709   19.023585    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886746    4.383859   10.007662    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682414    6.597373   10.030810    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.179082    8.435813   10.771555    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.362166    6.225327   10.825108    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.893791    8.096508   11.598551    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.041606    5.863853   11.546375    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.563313    7.706125   12.435154    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.815208    5.504704   12.437849    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260300    7.317025   13.292040    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502584    5.121398   13.284428    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.969657    6.986907   14.142367    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.145492    4.751133   14.130719    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678472    6.586059   14.929963    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882510    4.389124   14.929015    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381284    6.217594   15.739042    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174249    8.426875   15.729471    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071889    5.865758   16.569570    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891197    8.046861   16.565657    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778546    5.520018   17.395020    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564285    7.682471   17.406950    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489209    5.153779   18.177418    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277307    7.313343   18.180471    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.169409    4.780074   18.981064    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969472    6.962355   18.967408    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:59:34  -142.438906  -1.41
iter:   2 00:00:36  -140.291882  -1.95  -1.95
iter:   3 00:01:44  -142.929695  -2.22  -2.09
iter:   4 00:02:46  -138.308956  -2.65  -1.89
iter:   5 00:03:51  -138.099763  -3.12  -2.41
iter:   6 00:05:22  -138.006100c -3.32  -2.53
iter:   7 00:07:27  -137.935168c -3.67  -2.63
iter:   8 00:08:53  -137.922785c -3.74  -2.83
iter:   9 00:10:14  -137.918930c -4.41  -2.97
iter:  10 00:11:46  -137.913742c -4.36  -3.04
iter:  11 00:13:34  -137.919630c -4.61  -3.19
iter:  12 00:15:21  -137.916446c -4.97  -3.15
iter:  13 00:17:00  -137.915041c -5.19  -3.25
iter:  14 00:18:36  -137.912978c -5.17  -3.35
iter:  15 00:20:08  -137.912366c -5.33  -3.54
iter:  16 00:21:47  -137.912252c -5.59  -3.71
iter:  17 00:23:10  -137.912218c -5.94  -3.84
iter:  18 00:24:39  -137.912264c -6.16  -3.82
iter:  19 00:26:13  -137.912010c -6.31  -3.84
iter:  20 00:27:40  -137.911904c -6.37  -3.99
iter:  21 00:29:14  -137.911783c -6.55  -4.05c
iter:  22 00:31:02  -137.911801c -6.92  -4.18c
iter:  23 00:32:36  -137.911756c -7.14  -4.21c
iter:  24 00:33:58  -137.911809c -7.19  -4.27c
iter:  25 00:35:20  -137.911797c -7.15  -4.21c
iter:  26 00:36:41  -137.911786c -7.36  -4.33c
iter:  27 00:37:58  -137.911787c -7.49c -4.43c

Converged after 27 iterations.

Dipole moment: (-158.466481, -0.390269, -0.054877) |e|*Ang

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

Kinetic:       -238.814297
Potential:      +35.219636
External:        +0.000000
XC:             +70.398290
Entropy (-ST):   -2.623763
Local:           -3.403534
--------------------------
Free energy:   -139.223668
Extrapolated:  -137.911787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38023    1.50733
  0   358     -0.36608    1.45294
  0   359     -0.32230    1.26317
  0   360     -0.29901    1.15189

  1   357     -0.30983    1.20423
  1   358     -0.29999    1.15663
  1   359     -0.28152    1.06550
  1   360     -0.26624    0.98923


Fermi level: -0.26840

No gap

Forces in eV/Ang:
  0 Pd   -0.05678   -0.00291    0.19726
  1 Pd   -0.02193   -0.01443    0.09309
  2 Pd    0.06114   -0.10432    0.00192
  3 Pd    0.09300    0.02145    0.00575
  4 Pd   -0.13327   -0.02234   -0.15935
  5 Pd   -0.04442    0.05839   -0.16882
  6 Au   -0.01988    0.22430    0.07102
  7 Pd   -0.11616   -0.02154    0.03230
  8 Pd    0.07866    0.01649   -0.04921
  9 Pd   -0.03878   -0.10849   -0.10712
 10 Pd    0.00572   -0.01443   -0.00349
 11 Pd    0.10551   -0.04852   -0.05584
 12 Pd   -0.03033   -0.00240    0.09491
 13 Au   -0.03704   -0.00747    0.02165
 14 Pd   -0.03228    0.02559    0.19399
 15 Pd   -0.01700   -0.01955    0.05470
 16 Pd    0.00132    0.02574    0.02099
 17 Pd   -0.03351   -0.11105    0.02632
 18 Pd   -0.00226   -0.07550    0.13613
 19 Au    0.09004   -0.11634    0.24213
 20 Au   -0.04582    0.06970    0.10005
 21 Au   -0.04271    0.04864    0.05477
 22 Pd    0.04965   -0.02565   -0.21185
 23 Au    0.04700    0.02420   -0.03521
 24 Pd    0.13727   -0.12012    0.08156
 25 Pd    0.09382    0.01147    0.02852
 26 Au    0.05747    0.03052   -0.13252
 27 Pd   -0.12119   -0.01739    0.03251
 28 Pd   -0.01142    0.07866   -0.14680
 29 Au    0.03345   -0.02184   -0.25648
 30 Pd   -0.02915    0.11606    0.10230
 31 Au   -0.22515    0.02142    0.14185
 32 Pd    0.04476   -0.04068   -0.08521
 33 Pd    0.07415   -0.00185    0.00918
 34 Au    0.02439   -0.15552   -0.24078
 35 Pd    0.07975    0.03649   -0.07996
 36 Pd    0.06460    0.01682   -0.00556
 37 Pd   -0.01161    0.00684   -0.01097
 38 Pd   -0.03556    0.03549    0.03118
 39 Pd   -0.06408    0.09026    0.10540
 40 Pd    0.02327   -0.01173   -0.03188
 41 Pd    0.08446    0.05030    0.03240
 42 Pd    0.08064    0.02193    0.14305
 43 Pd    0.07953   -0.04096    0.17842
 44 Pd   -0.00373    0.03522   -0.08120
 45 Pd   -0.07527   -0.03992   -0.07596
 46 Pd   -0.14651    0.13116   -0.10844
 47 Pd   -0.01069   -0.05459   -0.20051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.267857   -0.005583   10.077705    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072412    2.190019   10.044396    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606635    4.012893   10.829004    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821471    1.836838   10.821634    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.227086    3.653080   11.586829    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471881    1.476687   11.590667    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.956390    3.283049   12.459812    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135440    1.106916   12.448126    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733964    2.906231   13.289044    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906283    0.732652   13.288731    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374459    2.584608   14.101946    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595138    0.381956   14.095321    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068773    2.200031   14.912205    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.276341    0.000470   14.912367    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797008    1.831424   15.703303    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592010    4.045753   15.714319    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493234    1.447906   16.543163    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280930    3.661443   16.542309    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170345    1.073250   17.423027    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.959956    3.308619   17.463937    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.873023    0.707961   18.259491    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683635    2.965224   18.247152    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601062    0.347465   18.949909    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.406263    2.564934   19.021881    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905838    4.367180   10.018662    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696665    6.599001   10.040937    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.185763    8.441002   10.745785    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.343647    6.222416   10.830088    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.897521    8.113238   11.572852    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.037721    5.861544   11.496537    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559832    7.721768   12.441668    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.799915    5.508950   12.449470    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260803    7.309760   13.285571    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.514798    5.119228   13.287010    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971540    6.974671   14.125087    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.147211    4.752476   14.129155    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688515    6.585771   14.932375    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883700    4.388079   14.930600    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376786    6.218979   15.743338    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166007    8.436873   15.740084    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073605    5.865026   16.569172    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905268    8.049277   16.571705    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789894    5.527741   17.415899    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573398    7.674951   17.434519    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489567    5.163060   18.164498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267936    7.305342   18.168830    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.150699    4.798661   18.961527    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967318    6.956134   18.934337    ( 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 00:39:32  -139.792163  -1.96
iter:   2 00:40:37  -143.508722  -2.03  -2.15
iter:   3 00:41:42  -139.808311  -2.33  -1.94
iter:   4 00:43:01  -138.107687  -3.04  -2.18
iter:   5 00:44:28  -138.043125  -3.51  -2.75
iter:   6 00:45:44  -138.021650c -4.18  -2.84
iter:   7 00:47:18  -138.014602c -4.42  -3.02
iter:   8 00:48:40  -138.011201c -4.31  -3.11
iter:   9 00:49:48  -138.008954c -4.88  -3.25
iter:  10 00:50:50  -138.008233c -5.13  -3.37
iter:  11 00:51:56  -138.008365c -5.11  -3.50
iter:  12 00:53:07  -138.008003c -5.64  -3.65
iter:  13 00:54:19  -138.007866c -5.86  -3.78
iter:  14 00:55:26  -138.007639c -5.70  -3.87
iter:  15 00:56:29  -138.007584c -6.24  -4.09c
iter:  16 00:57:43  -138.007594c -6.58  -4.19c
iter:  17 00:59:20  -138.007595c -6.84  -4.21c
iter:  18 01:00:49  -138.007592c -7.02  -4.27c
iter:  19 01:02:13  -138.007576c -7.02  -4.36c
iter:  20 01:03:44  -138.007591c -7.28  -4.47c
iter:  21 01:05:18  -138.007587c -7.45c -4.53c

Converged after 21 iterations.

Dipole moment: (-157.965935, -0.218186, -0.054023) |e|*Ang

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

Kinetic:       -239.707427
Potential:      +35.819315
External:        +0.000000
XC:             +70.637936
Entropy (-ST):   -2.614575
Local:           -3.450124
--------------------------
Free energy:   -139.314874
Extrapolated:  -138.007587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38663    1.50805
  0   358     -0.37021    1.44467
  0   359     -0.32675    1.25499
  0   360     -0.30561    1.15380

  1   357     -0.31466    1.19764
  1   358     -0.30703    1.16070
  1   359     -0.28710    1.06238
  1   360     -0.27180    0.98596


Fermi level: -0.27461

No gap

Forces in eV/Ang:
  0 Pd   -0.01084    0.00327    0.01896
  1 Pd    0.00682    0.01539    0.06007
  2 Pd   -0.05178    0.02045   -0.00859
  3 Pd   -0.03400    0.02509    0.00953
  4 Pd    0.03793    0.00329   -0.06122
  5 Pd   -0.01435    0.01928   -0.08270
  6 Au   -0.04049    0.05675    0.07673
  7 Pd    0.06351    0.04300    0.09935
  8 Pd   -0.06198    0.02595   -0.00648
  9 Pd   -0.05168   -0.02455   -0.05678
 10 Pd    0.04094   -0.03364   -0.02228
 11 Pd   -0.03373   -0.04953   -0.03752
 12 Pd    0.01940    0.00242    0.08522
 13 Au    0.02890   -0.00522    0.09575
 14 Pd   -0.02858   -0.00393    0.13126
 15 Pd   -0.04188   -0.05212    0.06691
 16 Pd    0.00365    0.05832    0.00609
 17 Pd    0.03625   -0.07609    0.00237
 18 Pd   -0.00754   -0.01927    0.06243
 19 Au    0.01692   -0.02880    0.09344
 20 Au    0.00526    0.03684    0.06071
 21 Au    0.04389   -0.00963    0.03968
 22 Pd    0.01619    0.04638   -0.05152
 23 Au   -0.02339    0.03199   -0.02237
 24 Pd    0.12501   -0.07870    0.03185
 25 Pd    0.00507   -0.04282    0.02250
 26 Au    0.01896   -0.01260   -0.03926
 27 Pd   -0.00145    0.01721    0.01748
 28 Pd   -0.03590   -0.03878   -0.06271
 29 Au    0.00458    0.00680   -0.14604
 30 Pd   -0.07950   -0.03551    0.15302
 31 Au   -0.06065    0.03232    0.04584
 32 Pd    0.09070    0.02376   -0.08413
 33 Pd   -0.05001    0.03175   -0.00509
 34 Au   -0.01652   -0.01401   -0.12756
 35 Pd    0.08666    0.03468   -0.10854
 36 Pd   -0.01302    0.01315    0.01007
 37 Pd   -0.01628   -0.01962    0.09350
 38 Pd    0.03125    0.02951   -0.05340
 39 Pd    0.05764    0.01408    0.00429
 40 Pd    0.06110   -0.05407   -0.16358
 41 Pd   -0.02987    0.02286   -0.17848
 42 Pd    0.02008   -0.05082    0.02495
 43 Pd    0.04698    0.02674    0.04702
 44 Pd   -0.03048   -0.08793    0.01174
 45 Pd   -0.00948    0.05476    0.00274
 46 Pd   -0.10058    0.05786   -0.01235
 47 Pd   -0.02673   -0.01586   -0.03523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.263342   -0.005983   10.095377    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072324    2.190555   10.060612    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603666    4.010800   10.829230    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.822967    1.841301   10.823343    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.221725    3.651454   11.567934    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467067    1.482072   11.569227    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948167    3.293577   12.471853    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135356    1.113209   12.460698    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733469    2.906566   13.288664    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900042    0.726918   13.280311    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378822    2.582499   14.099592    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593981    0.376413   14.088850    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069670    2.200490   14.925115    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278733   -0.000328   14.925062    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793042    1.831366   15.720662    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586589    4.040430   15.721505    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494789    1.453787   16.542798    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285014    3.648409   16.541451    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168167    1.065392   17.441095    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962335    3.303645   17.494158    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.869618    0.710990   18.278879    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.687574    2.969682   18.261021    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606120    0.350449   18.929554    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.407372    2.569717   19.019304    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.930338    4.349850   10.027309    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703614    6.593978   10.050224    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.190582    8.441783   10.727426    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.335266    6.223342   10.834621    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.896108    8.116949   11.552110    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.033788    5.861752   11.451703    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548009    7.723299   12.462067    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.791077    5.515438   12.457555    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271116    7.309383   13.273562    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.513816    5.121905   13.287845    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.969593    6.971015   14.106586    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156225    4.756359   14.117353    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691276    6.586496   14.935807    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882988    4.384348   14.944780    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379253    6.222254   15.737978    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170528    8.441977   15.743621    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081926    5.857833   16.548611    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907876    8.051735   16.550949    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797281    5.525759   17.428145    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582731    7.674792   17.453069    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485957    5.156678   18.160187    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263199    7.308501   18.164038    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.130183    4.814130   18.950312    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962642    6.951935   18.914257    ( 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 01:08:04  -138.457337  -2.25
iter:   2 01:09:28  -139.121869  -2.64  -2.45
iter:   3 01:10:52  -138.733839  -2.94  -2.28
iter:   4 01:12:28  -138.079627  -3.54  -2.35
iter:   5 01:14:00  -138.068004  -4.15  -3.00
iter:   6 01:15:20  -138.063870c -4.57  -3.12
iter:   7 01:17:05  -138.061339c -4.59  -3.22
iter:   8 01:18:40  -138.060740c -4.92  -3.38
iter:   9 01:20:00  -138.060763c -5.18  -3.50
iter:  10 01:21:22  -138.061339c -5.38  -3.58
iter:  11 01:22:40  -138.059860c -5.49  -3.51
iter:  12 01:24:06  -138.059677c -5.92  -3.83
iter:  13 01:25:44  -138.059688c -6.11  -3.88
iter:  14 01:27:16  -138.059577c -6.23  -3.96
iter:  15 01:28:58  -138.059489c -6.24  -4.11c
iter:  16 01:30:57  -138.059578c -6.59  -4.21c
iter:  17 01:32:33  -138.059437c -6.83  -4.10c
iter:  18 01:33:46  -138.059394c -7.11  -4.37c
iter:  19 01:34:53  -138.059405c -7.20  -4.43c
iter:  20 01:36:12  -138.059401c -7.25  -4.50c
iter:  21 01:37:40  -138.059404c -7.56c -4.62c

Converged after 21 iterations.

Dipole moment: (-157.447431, -0.119588, -0.052425) |e|*Ang

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

Kinetic:       -240.973401
Potential:      +36.791105
External:        +0.000000
XC:             +70.849967
Entropy (-ST):   -2.603989
Local:           -3.425080
--------------------------
Free energy:   -139.361399
Extrapolated:  -138.059404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39458    1.50897
  0   358     -0.37547    1.43478
  0   359     -0.33397    1.25267
  0   360     -0.31524    1.16317

  1   357     -0.31990    1.18574
  1   358     -0.31363    1.15529
  1   359     -0.29432    1.05997
  1   360     -0.27817    0.97927


Fermi level: -0.28231

No gap

Forces in eV/Ang:
  0 Pd    0.00541   -0.00451    0.00721
  1 Pd    0.01550    0.02060    0.02083
  2 Pd   -0.02047    0.05041    0.00722
  3 Pd   -0.06266   -0.01466    0.01682
  4 Pd    0.03921    0.02235   -0.01369
  5 Pd    0.01221   -0.01159   -0.00660
  6 Au    0.01121    0.02334    0.04103
  7 Pd    0.04126   -0.00745    0.06998
  8 Pd   -0.07195    0.00741    0.03298
  9 Pd   -0.01463    0.04334   -0.01061
 10 Pd    0.00219   -0.00256   -0.03809
 11 Pd   -0.05043    0.03163   -0.03087
 12 Pd    0.03546    0.00192    0.07410
 13 Au    0.04006   -0.00227    0.06694
 14 Pd   -0.01179   -0.01538    0.04785
 15 Pd    0.00764   -0.02634    0.00983
 16 Pd    0.00059    0.02105   -0.03149
 17 Pd    0.04534    0.01038   -0.03276
 18 Pd    0.01019    0.01296    0.03967
 19 Au   -0.02777    0.02166    0.05464
 20 Au    0.03542   -0.00149    0.03023
 21 Au    0.01338   -0.03848    0.04293
 22 Pd   -0.01802    0.02133   -0.00047
 23 Au   -0.01913    0.01581    0.01753
 24 Pd    0.05152   -0.02748    0.00284
 25 Pd   -0.02594   -0.02911    0.01012
 26 Au   -0.02037   -0.00124   -0.01911
 27 Pd    0.01933    0.02817    0.00666
 28 Pd   -0.02284   -0.04688   -0.04345
 29 Au    0.04177   -0.02801   -0.09357
 30 Pd   -0.01046   -0.00986    0.07395
 31 Au   -0.03506   -0.02347    0.01093
 32 Pd    0.02141    0.04167   -0.05612
 33 Pd   -0.03959   -0.00694    0.00847
 34 Au   -0.01053    0.01480   -0.09760
 35 Pd   -0.00411    0.00729   -0.08474
 36 Pd   -0.02935   -0.02017    0.05371
 37 Pd    0.01032   -0.01540    0.06026
 38 Pd    0.04857   -0.02592   -0.03668
 39 Pd    0.06029   -0.01986   -0.01016
 40 Pd    0.01464   -0.04222   -0.07874
 41 Pd   -0.02737   -0.01001   -0.08822
 42 Pd   -0.01304   -0.00660   -0.00930
 43 Pd   -0.01605    0.00700   -0.01412
 44 Pd   -0.01003   -0.03800    0.00666
 45 Pd    0.03064    0.03499   -0.00569
 46 Pd   -0.03374    0.02904   -0.00752
 47 Pd   -0.01717    0.00996   -0.03243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.260619   -0.007302   10.112011    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074223    2.193372   10.074799    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601524    4.015267   10.831178    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816676    1.841217   10.827055    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.220240    3.653434   11.552156    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465568    1.483979   11.553754    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.945500    3.304886   12.484713    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137197    1.114352   12.477099    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725550    2.906644   13.293816    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895206    0.729898   13.274001    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380356    2.582248   14.092582    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587631    0.379692   14.080064    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074884    2.201024   14.943949    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285316   -0.001122   14.941174    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789215    1.829221   15.736899    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585773    4.034601   15.725537    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495972    1.458869   16.537035    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293472    3.642927   16.535343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168503    1.061491   17.460247    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.959467    3.303811   17.525039    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871965    0.711652   18.297313    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689994    2.967997   18.277853    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606784    0.353414   18.913686    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.406973    2.574613   19.021141    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.952994    4.334511   10.033800    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705628    6.587654   10.058545    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.190556    8.443290   10.710087    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.330468    6.227614   10.838747    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.893204    8.115311   11.530012    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.037548    5.856603   11.405217    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541024    7.726205   12.483010    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.779444    5.515120   12.464641    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278136    7.314210   13.258520    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510137    5.120998   13.290362    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967452    6.969848   14.080383    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158462    4.759025   14.099236    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690066    6.583066   14.947004    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885021    4.379928   14.960841    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387195    6.219152   15.730942    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180253    8.442883   15.745596    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087771    5.847977   16.528045    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908097    8.051170   16.530155    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800774    5.526339   17.436605    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585674    7.673799   17.464948    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483109    5.150734   18.156223    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264264    7.313252   18.158203    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.112239    4.829566   18.939440    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957411    6.950569   18.892360    ( 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 01:39:49  -138.256950  -2.29
iter:   2 01:41:18  -138.185547  -2.97  -2.63
iter:   3 01:42:25  -138.097052c -3.60  -2.76
iter:   4 01:43:36  -138.094566c -4.08  -3.09
iter:   5 01:44:44  -138.107336c -4.31  -3.12
iter:   6 01:45:48  -138.087015c -4.48  -3.00
iter:   7 01:47:01  -138.086331c -4.74  -3.32
iter:   8 01:48:00  -138.085477c -5.01  -3.44
iter:   9 01:49:01  -138.085260c -5.23  -3.58
iter:  10 01:50:15  -138.084766c -5.38  -3.72
iter:  11 01:51:20  -138.085119c -5.61  -3.79
iter:  12 01:52:41  -138.084832c -5.97  -3.76
iter:  13 01:54:26  -138.084634c -6.26  -3.83
iter:  14 01:56:23  -138.084521c -6.29  -4.00c
iter:  15 01:57:50  -138.084542c -6.33  -4.15c
iter:  16 01:59:12  -138.084458c -6.70  -4.31c
iter:  17 02:00:47  -138.084475c -6.96  -4.38c
iter:  18 02:02:20  -138.084478c -7.13  -4.38c
iter:  19 02:03:55  -138.084472c -7.28  -4.39c
iter:  20 02:05:29  -138.084480c -7.31  -4.54c
iter:  21 02:07:05  -138.084523c -7.57c -4.64c

Converged after 21 iterations.

Dipole moment: (-157.196429, -0.009164, -0.052309) |e|*Ang

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

Kinetic:       -241.730220
Potential:      +37.357733
External:        +0.000000
XC:             +71.012941
Entropy (-ST):   -2.595025
Local:           -3.427465
--------------------------
Free energy:   -139.382036
Extrapolated:  -138.084523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40143    1.50565
  0   358     -0.38084    1.42510
  0   359     -0.34168    1.25255
  0   360     -0.32511    1.17350

  1   357     -0.32603    1.17794
  1   358     -0.31888    1.14312
  1   359     -0.30101    1.05469
  1   360     -0.28420    0.97073


Fermi level: -0.29006

No gap

Forces in eV/Ang:
  0 Pd    0.01342   -0.00771   -0.00630
  1 Pd    0.00926    0.02006    0.00583
  2 Pd    0.01251    0.02585    0.03725
  3 Pd   -0.03232   -0.03366    0.02704
  4 Pd    0.03453    0.01621    0.02375
  5 Pd   -0.00100   -0.00593    0.05518
  6 Au    0.00066   -0.04045    0.00677
  7 Pd    0.03380    0.00208    0.02826
  8 Pd   -0.03884    0.00549    0.02991
  9 Pd   -0.00089    0.04775    0.02472
 10 Pd   -0.00843   -0.00080   -0.02874
 11 Pd   -0.02254    0.03801   -0.01065
 12 Pd    0.03000    0.00937    0.02743
 13 Au    0.01252   -0.00954    0.02838
 14 Pd    0.00728   -0.00603    0.01612
 15 Pd    0.02980   -0.02158    0.00253
 16 Pd    0.00339    0.00364   -0.02274
 17 Pd    0.01199    0.03358   -0.02536
 18 Pd    0.01298    0.03696    0.01555
 19 Au   -0.00722    0.03132    0.02430
 20 Au    0.02172    0.00260   -0.01028
 21 Au   -0.01763   -0.01513    0.01359
 22 Pd   -0.02131   -0.00178    0.02857
 23 Au   -0.01143    0.00490    0.01532
 24 Pd   -0.01369    0.00769   -0.04455
 25 Pd   -0.03226   -0.00587    0.01203
 26 Au   -0.02769   -0.01598    0.00972
 27 Pd    0.03673    0.02440    0.00310
 28 Pd   -0.00477   -0.03458   -0.01040
 29 Au    0.01918   -0.00995   -0.04389
 30 Pd   -0.00130   -0.02745    0.01769
 31 Au    0.04839   -0.01631   -0.00174
 32 Pd   -0.01273    0.02358   -0.01396
 33 Pd   -0.04225   -0.00054    0.00208
 34 Au   -0.01865    0.02901   -0.02561
 35 Pd   -0.03523    0.00082   -0.04949
 36 Pd   -0.01815   -0.01508    0.02121
 37 Pd    0.00277   -0.00439    0.03100
 38 Pd    0.03308   -0.02695   -0.02460
 39 Pd    0.05020   -0.04435   -0.02876
 40 Pd   -0.00290   -0.00366   -0.03957
 41 Pd   -0.02773   -0.01907   -0.02578
 42 Pd   -0.02727   -0.01923   -0.01530
 43 Pd   -0.03178   -0.00195   -0.05336
 44 Pd   -0.00478   -0.00346   -0.00596
 45 Pd    0.02742    0.01472   -0.02262
 46 Pd    0.01602   -0.00062    0.01321
 47 Pd   -0.00275    0.01206   -0.00885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.261213   -0.008516   10.116178    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075596    2.196429   10.079412    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602885    4.018551   10.836194    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811999    1.837316   10.831291    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.223444    3.655689   11.550360    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464660    1.484262   11.555740    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944644    3.304492   12.489205    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141255    1.114910   12.484788    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719368    2.907761   13.298013    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893417    0.735272   13.274481    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379946    2.581671   14.087429    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584357    0.384252   14.076270    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079519    2.202300   14.952478    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.287988   -0.002589   14.948681    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788895    1.828280   15.744871    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588920    4.030181   15.727673    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496644    1.460990   16.533356    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296503    3.644540   16.531295    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170152    1.064636   17.467442    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.959046    3.306447   17.536682    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874800    0.713106   18.300699    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.688130    2.966089   18.283402    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604776    0.353871   18.912071    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.405683    2.576611   19.022901    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.957632    4.330965   10.030343    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702793    6.585528   10.061961    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.187720    8.441722   10.706694    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.333134    6.231472   10.840324    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.891627    8.110986   11.522858    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.041126    5.854223   11.387793    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538712    7.724077   12.491288    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.780708    5.513406   12.467468    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278968    7.317918   13.252497    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504390    5.120997   13.291124    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.964813    6.971666   14.068935    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155889    4.760257   14.087957    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688022    6.580800   14.951758    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885492    4.378496   14.968295    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392759    6.215742   15.726414    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188247    8.438392   15.743365    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089165    5.845169   16.517679    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905149    8.049331   16.522004    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798848    5.523785   17.437713    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583285    7.673211   17.462332    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481708    5.148818   18.154096    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267168    7.316065   18.153593    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.108844    4.833970   18.938069    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955806    6.951212   18.885147    ( 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 02:09:10  -138.142636  -2.96
iter:   2 02:10:33  -138.326701  -3.52  -2.88
iter:   3 02:12:03  -138.168013c -3.76  -2.56
iter:   4 02:13:37  -138.096657c -4.39  -2.79
iter:   5 02:15:30  -138.093533c -5.05  -3.28
iter:   6 02:17:31  -138.092175c -5.02  -3.44
iter:   7 02:19:01  -138.091902c -5.25  -3.61
iter:   8 02:20:20  -138.091877c -5.69  -3.73
iter:   9 02:21:49  -138.092893c -5.72  -3.82
iter:  10 02:23:20  -138.091749c -6.01  -3.65
iter:  11 02:24:49  -138.091543c -6.16  -4.00
iter:  12 02:26:24  -138.091552c -6.49  -4.17c
iter:  13 02:27:57  -138.091455c -6.78  -4.24c
iter:  14 02:29:23  -138.091422c -6.91  -4.34c
iter:  15 02:30:52  -138.091423c -6.96  -4.48c
iter:  16 02:32:06  -138.091414c -7.18  -4.39c
iter:  17 02:33:37  -138.091372c -7.51c -4.49c

Converged after 17 iterations.

Dipole moment: (-157.147352, 0.195164, -0.052295) |e|*Ang

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

Kinetic:       -241.848308
Potential:      +37.445909
External:        +0.000000
XC:             +71.025734
Entropy (-ST):   -2.592563
Local:           -3.418425
--------------------------
Free energy:   -139.387653
Extrapolated:  -138.091372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40242    1.50351
  0   358     -0.38188    1.42294
  0   359     -0.34363    1.25431
  0   360     -0.32818    1.18077

  1   357     -0.32752    1.17760
  1   358     -0.31924    1.13723
  1   359     -0.30181    1.05089
  1   360     -0.28514    0.96760


Fermi level: -0.29162

No gap

Forces in eV/Ang:
  0 Pd    0.00117    0.00180    0.00662
  1 Pd    0.00091   -0.00007   -0.00278
  2 Pd    0.01388   -0.00096    0.02910
  3 Pd   -0.00484   -0.01721    0.02250
  4 Pd    0.01319    0.00928    0.03103
  5 Pd    0.00350   -0.00785    0.05817
  6 Au    0.01072   -0.00923   -0.01475
  7 Pd    0.00040   -0.00933   -0.00510
  8 Pd   -0.00907    0.00599    0.02417
  9 Pd    0.00733    0.01449    0.02996
 10 Pd    0.00005    0.00262   -0.00651
 11 Pd   -0.00027    0.01098    0.00872
 12 Pd    0.00567    0.00656    0.01037
 13 Au    0.00960   -0.00149   -0.00320
 14 Pd    0.01129    0.00517   -0.00129
 15 Pd    0.01814   -0.00431   -0.00303
 16 Pd    0.00025   -0.00893    0.00722
 17 Pd    0.00300    0.02458   -0.01027
 18 Pd    0.01271    0.02712   -0.01185
 19 Au   -0.01215    0.02676    0.00136
 20 Au   -0.00022   -0.00534   -0.02353
 21 Au    0.00084    0.00130    0.00262
 22 Pd   -0.00938   -0.01354    0.01112
 23 Au   -0.01409    0.00416   -0.00763
 24 Pd   -0.01608    0.00453   -0.02356
 25 Pd   -0.00752    0.00463    0.00700
 26 Au   -0.01361   -0.00087    0.01705
 27 Pd    0.01238    0.00533    0.00110
 28 Pd   -0.00042   -0.01247    0.01251
 29 Au    0.01785   -0.00895   -0.00748
 30 Pd    0.01181   -0.00143   -0.01508
 31 Au    0.01545   -0.02312   -0.00864
 32 Pd   -0.02351    0.00141    0.00763
 33 Pd   -0.00512    0.00257    0.00798
 34 Au    0.00119    0.00763   -0.01270
 35 Pd   -0.02809   -0.00162   -0.02161
 36 Pd   -0.00886   -0.00936    0.00061
 37 Pd   -0.00300    0.00291   -0.00360
 38 Pd   -0.00057   -0.01496   -0.01489
 39 Pd    0.00731   -0.01605   -0.02088
 40 Pd   -0.01007    0.00135   -0.00209
 41 Pd   -0.00449   -0.00930    0.01089
 42 Pd   -0.01547   -0.01307   -0.01337
 43 Pd   -0.02165   -0.00544   -0.04728
 44 Pd   -0.00067    0.01494   -0.01455
 45 Pd    0.00767    0.00077   -0.03128
 46 Pd    0.02371    0.00039    0.00595
 47 Pd    0.00064    0.00699    0.00128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.261881   -0.008399   10.115649    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076022    2.197148   10.078589    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604600    4.019401   10.840620    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810002    1.834225   10.834804    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.226939    3.657495   11.555532    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465268    1.483012   11.565020    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946272    3.302992   12.487770    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142989    1.113659   12.485354    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716318    2.909208   13.301549    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893956    0.738220   13.278401    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379949    2.581533   14.085672    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583648    0.386251   14.076929    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081190    2.203340   14.954913    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.289626   -0.003059   14.949342    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790316    1.828789   15.746278    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591837    4.028657   15.727949    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496625    1.460456   16.533869    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297239    3.648313   16.529591    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172239    1.069382   17.465772    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.957738    3.310214   17.536302    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.875773    0.713147   18.296480    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.687886    2.965200   18.283233    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602856    0.352548   18.915071    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.403207    2.577352   19.022145    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.955001    4.332019   10.026022    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700520    6.585821   10.062432    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.185228    8.440967   10.710235    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.336265    6.232955   10.840412    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.890850    8.107526   11.525066    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.044718    5.852810   11.387793    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540085    7.722778   12.490627    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.782856    5.509895   12.466806    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276291    7.319115   13.252618    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502065    5.121535   13.292004    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.964508    6.972912   14.065485    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152276    4.760399   14.082970    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686054    6.579445   14.952162    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884930    4.378891   14.968558    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393746    6.213418   15.723707    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.190784    8.435168   15.740075    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088002    5.845073   16.515765    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903249    8.047997   16.522096    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795914    5.521014   17.435072    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579713    7.672853   17.454170    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481372    5.149853   18.152599    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269023    7.317052   18.149472    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.112383    4.833621   18.939980    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955871    6.952437   18.886215    ( 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 02:35:27  -138.147407  -3.36
iter:   2 02:36:35  -138.174102  -3.56  -2.84
iter:   3 02:37:58  -138.190846c -3.97  -2.86
iter:   4 02:39:26  -138.095260c -4.45  -2.74
iter:   5 02:41:02  -138.093717c -5.40  -3.45
iter:   6 02:42:34  -138.093476c -5.55  -3.63
iter:   7 02:44:02  -138.093443c -5.78  -3.79
iter:   8 02:45:05  -138.093631c -5.97  -3.93
iter:   9 02:46:25  -138.093625c -6.40  -4.04c
iter:  10 02:47:29  -138.093700c -6.49  -4.07c
iter:  11 02:48:28  -138.093612c -6.69  -4.07c
iter:  12 02:49:29  -138.093517c -6.71  -4.25c
iter:  13 02:50:34  -138.093483c -7.20  -4.46c
iter:  14 02:51:42  -138.093491c -7.40  -4.57c
iter:  15 02:52:52  -138.093480c -7.30  -4.66c
iter:  16 02:54:06  -138.093502c -7.70c -4.69c

Converged after 16 iterations.

Dipole moment: (-157.228407, 0.228858, -0.053978) |e|*Ang

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

Kinetic:       -241.266737
Potential:      +36.972698
External:        +0.000000
XC:             +70.920399
Entropy (-ST):   -2.593425
Local:           -3.423149
--------------------------
Free energy:   -139.390215
Extrapolated:  -138.093502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40157    1.50419
  0   358     -0.38127    1.42473
  0   359     -0.34289    1.25572
  0   360     -0.32802    1.18502

  1   357     -0.32706    1.18039
  1   358     -0.31818    1.13713
  1   359     -0.30021    1.04810
  1   360     -0.28428    0.96849


Fermi level: -0.29058

No gap

Forces in eV/Ang:
  0 Pd   -0.01254    0.00726    0.01480
  1 Pd   -0.00402   -0.00502    0.00096
  2 Pd    0.00363   -0.01739    0.01167
  3 Pd    0.01663    0.00312    0.01214
  4 Pd   -0.00354   -0.00000    0.01033
  5 Pd   -0.00389   -0.00104    0.03000
  6 Au   -0.00005   -0.00029   -0.00239
  7 Pd   -0.00462    0.00232   -0.00524
  8 Pd    0.00718    0.00041    0.01656
  9 Pd    0.00181   -0.00403    0.02060
 10 Pd    0.00555   -0.00256    0.01820
 11 Pd    0.01243   -0.01097    0.02018
 12 Pd   -0.00388    0.00824   -0.00508
 13 Au   -0.00255    0.00756   -0.00697
 14 Pd    0.00488    0.00754    0.00218
 15 Pd    0.00036    0.00111    0.00366
 16 Pd    0.00728   -0.00994    0.01052
 17 Pd   -0.00268    0.00250    0.00248
 18 Pd    0.00039    0.00561   -0.00610
 19 Au    0.00513    0.00238    0.00973
 20 Au   -0.01073    0.00587   -0.01332
 21 Au   -0.00529    0.00820    0.00734
 22 Pd    0.00506   -0.01241   -0.00106
 23 Au   -0.00102    0.00613   -0.00901
 24 Pd    0.00828   -0.01073   -0.00533
 25 Pd    0.00824    0.00166    0.00849
 26 Au    0.00569   -0.00022    0.01166
 27 Pd   -0.00288   -0.01053   -0.00030
 28 Pd    0.00157    0.00331    0.01095
 29 Au    0.00433    0.00365   -0.01030
 30 Pd   -0.00364    0.00257   -0.00644
 31 Au   -0.00258   -0.00381   -0.00377
 32 Pd   -0.00430   -0.00825    0.00950
 33 Pd    0.00334    0.00428    0.00248
 34 Au    0.00596   -0.01380   -0.00450
 35 Pd    0.00813   -0.00090    0.00087
 36 Pd   -0.00468   -0.00166   -0.01215
 37 Pd   -0.01112    0.00489   -0.01283
 38 Pd   -0.01134    0.00214   -0.00353
 39 Pd   -0.00897    0.00330   -0.00964
 40 Pd   -0.00303    0.00642   -0.00189
 41 Pd    0.00467   -0.00557    0.01097
 42 Pd   -0.00179   -0.00249    0.00038
 43 Pd   -0.00056    0.00001   -0.01502
 44 Pd    0.00450    0.01857   -0.00544
 45 Pd   -0.01292   -0.00461   -0.02346
 46 Pd   -0.00298    0.00746    0.00036
 47 Pd    0.00005    0.00002   -0.00601

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    53.427    53.426   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    152.919   152.919   1.1% |
Hamiltonian:                                34.277     0.116   0.0% |
 Atomic:                                    11.636    10.024   0.1% |
  XC Correction:                             1.612     1.612   0.0% |
 Calculate atomic Hamiltonians:             14.940    14.940   0.1% |
 Communicate:                                0.214     0.214   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 7.291     7.291   0.1% |
LCAO initialization:                       120.309     0.328   0.0% |
 LCAO eigensolver:                           8.502     0.002   0.0% |
  Calculate projections:                     0.054     0.054   0.0% |
  DenseAtomicCorrection:                     0.047     0.047   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.536     0.536   0.0% |
  Potential matrix:                          7.801     7.801   0.1% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                             110.005   110.005   0.8% |
 Set positions (LCAO WFS):                   1.474     0.375   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.794     0.794   0.0% |
  ST tci:                                    0.242     0.242   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.782     0.782   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                               13162.742  1404.400  10.3% |---|
 Davidson:                               10153.800  1887.614  13.9% |-----|
  Apply H:                                1039.908  1023.649   7.5% |--|
   HMM T:                                   16.259    16.259   0.1% |
  Subspace diag:                          1748.039     0.051   0.0% |
   calc_h_matrix:                         1294.540   282.698   2.1% ||
    Apply H:                              1011.842   993.831   7.3% |--|
     HMM T:                                 18.011    18.011   0.1% |
   diagonalize:                             35.642    35.642   0.3% |
   rotate_psi:                             417.806   417.806   3.1% ||
  calc. matrices:                         3764.175  1718.987  12.6% |----|
   Apply H:                               2045.188  2010.398  14.8% |-----|
    HMM T:                                  34.790    34.790   0.3% |
  diagonalize:                             917.402   917.402   6.7% |--|
  rotate_psi:                              796.663   796.663   5.9% |-|
 Density:                                 1011.546     0.009   0.0% |
  Atomic density matrices:                   2.357     2.357   0.0% |
  Mix:                                     380.977   380.977   2.8% ||
  Multipole moments:                         0.153     0.153   0.0% |
  Pseudo density:                          628.049   628.040   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              549.375     2.587   0.0% |
  Atomic:                                   85.206    53.498   0.4% |
   XC Correction:                           31.708    31.708   0.2% |
  Calculate atomic Hamiltonians:           313.818   313.818   2.3% ||
  Communicate:                               0.299     0.299   0.0% |
  Poisson:                                   1.355     1.355   0.0% |
  XC 3D grid:                              146.110   146.110   1.1% |
 Orthonormalize:                            43.621     0.004   0.0% |
  calc_s_matrix:                             6.734     6.734   0.0% |
  inverse-cholesky:                          1.847     1.847   0.0% |
  projections:                              25.086    25.086   0.2% |
  rotate_psi_s:                              9.950     9.950   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      68.529    68.529   0.5% |
-------------------------------------------------------------------
Total:                                             13593.029 100.0%

Memory usage: 1.34 GiB
Date: Fri Mar 24 02:54:32 2023
