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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 13:22:47 2023
Arch:   x86_64
Pid:    6341
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: -14094373.452967

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): 54566, 54666
  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: 54*54*125 grid
  Fine grid: 108*108*250 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 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.29 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au    AAu    APd    Pd     Au       
                                                            
            Au     Pd    PAu    PPd    Pd     Pd            
       Pd     Pd    PPd    APd    Pd     Pd                 
                          Pd     Pd     Pd     Au           
               Au    PPd    PPd    PAu    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:31:12  -238.406781
iter:   2 13:34:22  -223.569533  -1.31  -1.20
iter:   3 13:37:30  -245.393319  -1.30  -1.26
iter:   4 13:40:19  -206.969170  -1.21  -1.22
iter:   5 13:42:51  -199.137327  -0.76  -1.40
iter:   6 13:45:25  -190.426716  -1.86  -1.72
iter:   7 13:47:58  -187.765223  -2.31  -1.78
iter:   8 13:50:32  -185.295551  -2.03  -1.85
iter:   9 13:53:06  -185.583827  -2.34  -1.97
iter:  10 13:55:41  -185.299949c -2.59  -2.05
iter:  11 13:58:23  -184.884731  -3.15  -2.10
iter:  12 14:01:05  -184.535617  -3.16  -2.15
iter:  13 14:03:45  -184.370168  -2.97  -2.25
iter:  14 14:06:25  -184.305641c -3.29  -2.42
iter:  15 14:09:04  -184.264604c -3.75  -2.51
iter:  16 14:11:45  -184.334251c -3.80  -2.61
iter:  17 14:14:26  -184.292290c -3.75  -2.58
iter:  18 14:17:10  -184.188170c -3.94  -2.67
iter:  19 14:20:00  -184.171298c -4.08  -2.90
iter:  20 14:22:47  -184.165946c -4.65  -3.04
iter:  21 14:25:36  -184.163388c -4.82  -3.11
iter:  22 14:28:31  -184.165669c -4.79  -3.18
iter:  23 14:31:20  -184.165438c -4.88  -3.14
iter:  24 14:34:11  -184.158854c -5.28  -3.23
iter:  25 14:37:01  -184.158493c -5.69  -3.33
iter:  26 14:39:55  -184.158691c -5.58  -3.37
iter:  27 14:42:45  -184.159118c -5.73  -3.43
iter:  28 14:45:38  -184.158881c -5.94  -3.48
iter:  29 14:48:28  -184.160215c -6.02  -3.51
iter:  30 14:51:20  -184.159038c -6.07  -3.55
iter:  31 14:54:11  -184.159281c -6.15  -3.65
iter:  32 14:56:40  -184.159424c -6.01  -3.75
iter:  33 14:59:31  -184.159492c -6.38  -3.88
iter:  34 15:02:23  -184.159150c -6.65  -3.92
iter:  35 15:05:06  -184.159376c -6.93  -3.97
iter:  36 15:07:24  -184.158901c -6.74  -4.01c
iter:  37 15:10:06  -184.158843c -6.88  -4.08c
iter:  38 15:12:59  -184.158691c -7.02  -4.16c
iter:  39 15:15:51  -184.158596c -7.31  -4.23c
iter:  40 15:18:41  -184.158412c -7.44c -4.28c

Converged after 40 iterations.

Dipole moment: (-29.685506, 2.357394, -0.014212) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -304.921072
Potential:      +37.994705
External:        +0.000000
XC:             +88.736743
Entropy (-ST):   -3.467588
Local:           -4.234993
--------------------------
Free energy:   -185.892205
Extrapolated:  -184.158412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43329    1.43391
  0   476     -0.41983    1.37770
  0   477     -0.40283    1.30262
  0   478     -0.36771    1.13597

  1   475     -0.34993    1.04783
  1   476     -0.34568    1.02662
  1   477     -0.32884    0.94248
  1   478     -0.32449    0.92084


Fermi level: -0.34035

No gap

Forces in eV/Ang:
  0 Pd    0.14879   -0.01504    0.09097
  1 Pd   -0.03825    0.01476    0.08283
  2 Pd   -0.20943   -0.06191   -0.07552
  3 Pd   -0.06060    0.22514   -0.05676
  4 Pd    0.14619    0.14826   -0.08728
  5 Au   -0.26542    0.30123    0.18014
  6 Pd   -0.14108    0.11863   -0.11279
  7 Pd   -0.07719    0.05039   -0.28622
  8 Pd   -0.00405   -0.05591   -0.07589
  9 Au   -0.00465    0.01078   -0.67936
 10 Pd   -0.00500   -0.03447   -0.05311
 11 Pd    0.20030    0.11359   -0.27338
 12 Pd    0.05065    0.14203   -0.04147
 13 Pd    0.02222   -0.04467    0.14382
 14 Au    0.43839    0.26115    0.65349
 15 Au   -0.00490   -0.50461    0.64624
 16 Pd   -0.00206    0.00679    0.12570
 17 Pd    0.06624   -0.11362    0.07683
 18 Pd   -0.00100   -0.01071    0.13595
 19 Pd    0.03681    0.00592    0.11271
 20 Pd   -0.22631   -0.21712   -0.07546
 21 Pd    0.03422   -0.00803    0.04514
 22 Pd    0.02428   -0.11746   -0.27382
 23 Pd   -0.00003    0.07286   -0.10457
 24 Pd    0.12528   -0.01624   -0.24608
 25 Au    0.33885   -0.21351    0.02313
 26 Pd    0.08347   -0.14441   -0.07984
 27 Pd   -0.07998   -0.05928    0.23265
 28 Pd   -0.04693   -0.06897    0.05094
 29 Pd   -0.00123   -0.06140   -0.10846
 30 Pd    0.02256   -0.05699    0.06287
 31 Pd    0.07258   -0.01022    0.05011
 32 Au   -0.07929    0.06310   -0.81899
 33 Pd    0.03437    0.25438    0.01991
 34 Au    0.20270    0.00700   -0.45176
 35 Pd    0.06674    0.15073    0.08866
 36 Pd    0.02763    0.10285   -0.12789
 37 Pd    0.10842    0.08357   -0.28937
 38 Pd   -0.02118    0.13196   -0.11153
 39 Pd    0.16117    0.34769    0.02186
 40 Au   -0.40300    0.33614   -0.21698
 41 Pd    0.00534    0.40790   -0.22095
 42 Au    0.40004    0.33044   -0.21703
 43 Pd   -0.20425    0.11048   -0.25732
 44 Au   -0.43603    0.25616    0.65041
 45 Pd   -0.02573   -0.04570    0.14719
 46 Pd   -0.05403    0.11929   -0.03126
 47 Au    0.00217    0.16462    0.82792
 48 Pd    0.00741    0.01730    0.11269
 49 Pd   -0.13886   -0.19770   -0.08559
 50 Pd   -0.00652    0.01048    0.08639
 51 Pd    0.05551   -0.29418   -0.10391
 52 Pd    0.21204   -0.26325   -0.12351
 53 Pd    0.07084   -0.15441    0.04526
 54 Au   -0.01485   -0.47504    0.04358
 55 Pd   -0.10471   -0.15559    0.05348
 56 Pd   -0.11283   -0.22346    0.07731
 57 Au   -0.23043   -0.15360    0.22578
 58 Pd   -0.11120   -0.02747   -0.20620
 59 Au    0.00372   -0.45037   -0.00356
 60 Pd    0.08650   -0.12478    0.34399
 61 Pd    0.00087    0.14789    0.12521
 62 Pd   -0.07544   -0.12366    0.33279
 63 Pd   -0.08096   -0.01104    0.05357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717151   -0.001504   10.009097    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117211    2.458849   10.008283    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518858   -0.006191    9.992448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952505    2.479886    9.994324    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391949    3.291322   12.308105    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.932023    0.849247   12.334847    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.525693    3.288359   12.305554    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113317    0.824163   12.288210    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539396    1.632657   14.626076    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958100    4.096698   14.565730    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376829    1.634801   14.628355    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.816124    4.106979   14.606327    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219923    4.928947   16.946351    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798315    2.452905   16.964880    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.421168    4.940859   17.015847    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958075    2.406911   17.015121    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539594    4.915423   10.012570    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965189    7.360754   10.007683    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377230    4.913673   10.013595    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.799775    7.372708   10.011271    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.192228    8.169528   12.309286    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799516    5.733065   12.321347    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379758    8.179494   12.289451    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958562    5.741154   12.306375    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389857    6.551368   14.609057    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.829979    8.989014   14.635978    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223205    6.538551   14.625681    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625625    9.004437   14.656930    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372637   -0.006897   16.955591    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633500    7.365976   16.939652    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542056   -0.005699   16.956785    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803352    7.371095   16.955509    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.369401    0.006310    9.918101    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799531    2.482810   10.001991    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.885013    0.000700    9.954824    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290181    2.472445   10.008866    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705035    3.286781   12.304043    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294350    0.827481   12.287896    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212740    3.289692   12.305680    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.812211    0.853893   12.319019    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.174558    1.671862   14.611968    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634157    4.136410   14.611570    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.742275    1.671292   14.611962    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.100611    4.106668   14.607933    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.496197    4.940361   17.015539    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118463    2.452803   16.965216    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696868    4.926673   16.947371    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283725    2.473834   17.033290    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215599    4.916474   10.011269    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.619736    7.352346    9.991441    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701619    4.915793   10.008639    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126587    7.342698    9.989609    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561005    8.164916   12.304481    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128121    5.718428   12.321359    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.050903    8.143736   12.321190    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623151    5.718309   12.322181    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041104    6.530647   14.641396    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.448109    8.995004   14.656243    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528680    6.550246   14.613045    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958937    8.965327   14.633309    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710922   -0.012478   16.984897    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958652    7.386905   16.963019    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857199   -0.012366   16.983777    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112941    7.371013   16.955855    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:22:44  -207.762508  -1.28
iter:   2 15:25:37  -261.008803  -0.97  -1.64
iter:   3 15:28:31  -190.041086  -1.64  -1.40
iter:   4 15:31:18  -185.681881  -2.19  -2.03
iter:   5 15:34:14  -185.216922  -2.92  -2.27
iter:   6 15:37:12  -185.152191  -2.91  -2.33
iter:   7 15:40:10  -184.753727c -3.40  -2.32
iter:   8 15:43:08  -184.634287  -3.35  -2.53
iter:   9 15:46:06  -184.575662c -3.70  -2.70
iter:  10 15:49:02  -184.572797c -4.17  -2.90
iter:  11 15:51:56  -184.562170c -4.73  -2.95
iter:  12 15:54:53  -184.562737c -4.79  -3.03
iter:  13 15:57:50  -184.558786c -4.59  -3.07
iter:  14 16:00:44  -184.557596c -4.87  -3.10
iter:  15 16:03:39  -184.552194c -4.87  -3.23
iter:  16 16:06:30  -184.550727c -5.51  -3.34
iter:  17 16:09:29  -184.551357c -5.46  -3.45
iter:  18 16:12:27  -184.549910c -5.42  -3.43
iter:  19 16:15:23  -184.549573c -5.61  -3.61
iter:  20 16:18:16  -184.550063c -5.67  -3.57
iter:  21 16:21:13  -184.549080c -6.10  -3.74
iter:  22 16:24:10  -184.549416c -5.96  -3.85
iter:  23 16:27:10  -184.549186c -6.45  -3.96
iter:  24 16:30:09  -184.549401c -6.62  -4.05c
iter:  25 16:33:09  -184.549206c -6.88  -4.09c
iter:  26 16:36:07  -184.549516c -7.09  -4.16c
iter:  27 16:39:04  -184.549303c -7.01  -4.16c
iter:  28 16:42:01  -184.549524c -6.96  -4.23c
iter:  29 16:44:59  -184.549467c -7.20  -4.37c
iter:  30 16:48:57  -184.549620c -7.42c -4.39c

Converged after 30 iterations.

Dipole moment: (-23.235597, 4.175070, -0.028384) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -319.220271
Potential:      +49.552958
External:        +0.000000
XC:             +91.134263
Entropy (-ST):   -3.476743
Local:           -4.278198
--------------------------
Free energy:   -186.287992
Extrapolated:  -184.549620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43948    1.42395
  0   476     -0.43014    1.38489
  0   477     -0.41112    1.30109
  0   478     -0.37268    1.11798

  1   475     -0.36135    1.06180
  1   476     -0.35363    1.02326
  1   477     -0.33824    0.94635
  1   478     -0.33541    0.93227


Fermi level: -0.34898

No gap

Forces in eV/Ang:
  0 Pd    0.05792   -0.02334   -0.03483
  1 Pd   -0.00980    0.03513   -0.01145
  2 Pd   -0.00009   -0.02914   -0.02196
  3 Pd   -0.02463    0.07232   -0.01111
  4 Pd    0.07425    0.04277   -0.13514
  5 Au    0.10374   -0.13334   -0.16753
  6 Pd   -0.10912    0.04744   -0.13352
  7 Pd   -0.05445   -0.04910   -0.08242
  8 Pd    0.05712    0.08794    0.12392
  9 Au   -0.00708   -0.00254    0.33355
 10 Pd   -0.13135    0.06498    0.09978
 11 Pd   -0.06710    0.13593    0.03461
 12 Pd    0.08219    0.03571   -0.05670
 13 Pd   -0.00144    0.00694    0.03955
 14 Au   -0.10669   -0.05438    0.14461
 15 Au   -0.00490    0.14149    0.18867
 16 Pd   -0.00264    0.00351    0.03430
 17 Pd    0.04358   -0.06677   -0.04482
 18 Pd    0.01543    0.03596    0.05309
 19 Pd    0.01416   -0.05203   -0.00470
 20 Pd    0.02262   -0.02709   -0.05242
 21 Pd    0.00103    0.00175   -0.02977
 22 Pd    0.02351    0.01446   -0.06008
 23 Pd    0.03687    0.04718   -0.12458
 24 Pd    0.05706   -0.14432   -0.00435
 25 Au   -0.06207    0.01400   -0.02154
 26 Pd    0.02629   -0.03612   -0.03863
 27 Pd    0.02401   -0.05270   -0.01030
 28 Pd    0.00479   -0.07071    0.09594
 29 Pd   -0.01309   -0.02981   -0.04471
 30 Pd   -0.04427   -0.06929    0.08732
 31 Pd    0.05608    0.04109    0.01231
 32 Au   -0.04273   -0.00686   -0.20344
 33 Pd    0.01564    0.07290   -0.01755
 34 Au   -0.01362   -0.02120   -0.21974
 35 Pd    0.03248    0.10046    0.01777
 36 Pd   -0.04425    0.05938   -0.10574
 37 Pd    0.00611   -0.01676    0.01018
 38 Pd    0.07547    0.08171   -0.11478
 39 Pd   -0.06177   -0.12248   -0.25113
 40 Au    0.29481   -0.02207    0.16818
 41 Pd   -0.00337   -0.06386    0.03199
 42 Au   -0.22295   -0.06886    0.10875
 43 Pd    0.07043    0.10459    0.04591
 44 Au    0.10878   -0.05897    0.14737
 45 Pd    0.00052    0.00144    0.03625
 46 Pd   -0.08379    0.00904   -0.02146
 47 Au   -0.00355   -0.01850    0.21322
 48 Pd   -0.01005    0.03596    0.04322
 49 Pd   -0.03866   -0.06193   -0.02725
 50 Pd   -0.00281    0.02341    0.04713
 51 Pd    0.00398   -0.07954   -0.04411
 52 Pd   -0.01836    0.04616   -0.12244
 53 Pd    0.01113   -0.06922   -0.01546
 54 Au   -0.03426    0.12318   -0.14682
 55 Pd   -0.04823   -0.06420   -0.05863
 56 Pd   -0.02618   -0.05641    0.03405
 57 Au   -0.00259   -0.01034   -0.03086
 58 Pd   -0.06071   -0.16492    0.04319
 59 Au    0.05228    0.22361    0.00351
 60 Pd    0.00627    0.00978    0.01953
 61 Pd    0.00390   -0.02265    0.04973
 62 Pd    0.02120    0.02509    0.05766
 63 Pd   -0.05620    0.02288    0.05810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.725307   -0.004089   10.007009    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115628    2.462617   10.008423    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515580   -0.010091    9.989057    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949078    2.490684    9.992319    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.401708    3.297944   12.293132    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.938328    0.840520   12.320786    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.512501    3.294989   12.290347    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106629    0.820004   12.275442    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545085    1.640641   14.637372    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.957315    4.096611   14.588718    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363523    1.640807   14.637575    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.812492    4.122441   14.605546    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228991    4.934761   16.939993    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798517    2.452906   16.971107    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.417266    4.939458   17.040610    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.957505    2.413285   17.044209    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539297    4.915882   10.017986    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970612    7.352257   10.004369    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378768    4.917127   10.021063    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801775    7.367560   10.012557    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.190974    8.163411   12.302829    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800154    5.733116   12.319053    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382505    8.179117   12.279126    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962275    5.747043   12.292196    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.397559    6.536580   14.604778    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.829017    8.987091   14.634169    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227155    6.532660   14.620545    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626794    8.998204   14.659524    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372387   -0.015095   16.966049    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632162    7.362016   16.933456    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.537950   -0.013566   16.966560    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810132    7.375073   16.957530    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.363860    0.006605    9.884830    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801642    2.494122   10.000534    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.886805   -0.001326    9.925642    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294494    2.484915   10.012039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701009    3.294366   12.291398    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296657    0.827098   12.284405    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220010    3.299981   12.292379    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.808506    0.846984   12.294068    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.197958    1.674886   14.625519    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633901    4.136345   14.611343    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.726065    1.669514   14.619527    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104516    4.118926   14.608541    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.500347    4.938420   17.040532    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118113    2.452234   16.971165    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687586    4.929446   16.944722    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283401    2.474540   17.067686    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214702    4.920366   10.017381    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613675    7.343023    9.987360    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701234    4.918314   10.014734    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127854    7.330096    9.983545    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.562465    8.165456   12.290222    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130347    5.709046   12.320508    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.047220    8.148728   12.307084    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.616659    5.709415   12.317111    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.036706    6.521478   14.646032    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.444251    8.991565   14.656659    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.520830    6.533208   14.614176    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.964261    8.980818   14.633606    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712904   -0.013440   16.992232    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959058    7.386932   16.969981    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858157   -0.011769   16.994778    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106018    7.373145   16.962542    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:53:17  -188.225034  -2.11
iter:   2 16:56:07  -202.858989  -1.77  -2.05
iter:   3 16:59:00  -185.761069  -2.26  -1.74
iter:   4 17:01:51  -184.758671  -3.00  -2.38
iter:   5 17:04:37  -184.680326  -3.58  -2.75
iter:   6 17:07:28  -184.650759c -3.96  -2.82
iter:   7 17:10:19  -184.634186c -4.54  -2.99
iter:   8 17:13:09  -184.632633c -4.54  -3.11
iter:   9 17:15:57  -184.624639c -4.70  -3.15
iter:  10 17:18:46  -184.624471c -5.15  -3.36
iter:  11 17:21:38  -184.623245c -5.43  -3.43
iter:  12 17:24:30  -184.623353c -5.27  -3.55
iter:  13 17:27:19  -184.622933c -5.69  -3.68
iter:  14 17:30:08  -184.622878c -6.13  -3.60
iter:  15 17:32:58  -184.622056c -6.19  -3.83
iter:  16 17:35:48  -184.621936c -6.13  -3.82
iter:  17 17:38:40  -184.621727c -6.37  -4.05c
iter:  18 17:41:31  -184.621611c -6.67  -4.00c
iter:  19 17:44:23  -184.621510c -6.80  -4.20c
iter:  20 17:47:11  -184.621935c -6.51  -4.21c
iter:  21 17:50:03  -184.621553c -7.17  -4.24c
iter:  22 17:52:56  -184.621634c -7.32  -4.49c
iter:  23 17:55:52  -184.621621c -7.79c -4.56c

Converged after 23 iterations.

Dipole moment: (-23.951292, 5.307990, -0.034752) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -325.501690
Potential:      +54.747791
External:        +0.000000
XC:             +92.205813
Entropy (-ST):   -3.482175
Local:           -4.332448
--------------------------
Free energy:   -186.362709
Extrapolated:  -184.621621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44448    1.42392
  0   476     -0.43475    1.38318
  0   477     -0.41386    1.29073
  0   478     -0.37540    1.10666

  1   475     -0.36620    1.06097
  1   476     -0.35825    1.02129
  1   477     -0.34383    0.94925
  1   478     -0.33865    0.92344


Fermi level: -0.35399

No gap

Forces in eV/Ang:
  0 Pd   -0.01650   -0.01088   -0.08234
  1 Pd   -0.00671    0.00819   -0.07339
  2 Pd    0.03951   -0.01216   -0.04410
  3 Pd   -0.00621    0.01215   -0.02586
  4 Pd   -0.04359   -0.01641    0.05057
  5 Au    0.03044   -0.02297   -0.06694
  6 Pd    0.04779   -0.04643    0.05631
  7 Pd    0.01592    0.00899    0.07301
  8 Pd   -0.02826    0.02840    0.02800
  9 Au   -0.00184   -0.01075    0.13224
 10 Pd    0.04115    0.02441    0.02535
 11 Pd   -0.03559   -0.05148    0.05318
 12 Pd   -0.00353   -0.00468   -0.01559
 13 Pd   -0.00184    0.01520    0.00370
 14 Au   -0.04103   -0.02088    0.10185
 15 Au   -0.00339    0.06199    0.15183
 16 Pd   -0.00274    0.01148   -0.05145
 17 Pd    0.01797   -0.00295   -0.09912
 18 Pd    0.01812    0.03171   -0.04518
 19 Pd    0.00534   -0.03924   -0.05864
 20 Pd    0.04828    0.00911   -0.00276
 21 Pd   -0.00343    0.02490   -0.01484
 22 Pd   -0.00719    0.01427    0.03560
 23 Pd    0.00893   -0.02951    0.05821
 24 Pd   -0.04626    0.00294    0.04502
 25 Au   -0.03944    0.04755   -0.03557
 26 Pd    0.00509    0.03385   -0.04240
 27 Pd    0.00552   -0.00509   -0.05249
 28 Pd   -0.01224   -0.01423    0.06782
 29 Pd   -0.01099    0.00028    0.00814
 30 Pd   -0.00603   -0.01264    0.05607
 31 Pd    0.00666   -0.00576    0.00099
 32 Au   -0.01757   -0.01294   -0.15075
 33 Pd    0.01630   -0.00181   -0.07525
 34 Au   -0.00009   -0.00185   -0.14617
 35 Pd    0.00567    0.01033   -0.04436
 36 Pd   -0.01460   -0.02919    0.05322
 37 Pd   -0.05891   -0.00852   -0.02945
 38 Pd    0.00854   -0.06407    0.04818
 39 Pd    0.00749   -0.05879   -0.07081
 40 Au   -0.02174   -0.00174    0.03044
 41 Pd    0.01067   -0.11451    0.03783
 42 Au   -0.00069    0.02530    0.06612
 43 Pd    0.02419   -0.06168    0.07451
 44 Au    0.04235   -0.02946    0.11315
 45 Pd   -0.01060    0.01405    0.01024
 46 Pd    0.00210   -0.02750    0.02263
 47 Au    0.00681   -0.01657    0.15209
 48 Pd   -0.01748    0.03523   -0.05258
 49 Pd    0.00539   -0.00967   -0.04291
 50 Pd    0.00510    0.03668   -0.02741
 51 Pd   -0.01191   -0.01070   -0.04337
 52 Pd   -0.03953    0.05585   -0.03112
 53 Pd   -0.03893    0.06948    0.00201
 54 Au    0.00458    0.03318   -0.08705
 55 Pd    0.03225    0.05021   -0.01112
 56 Pd    0.00310    0.04005   -0.06911
 57 Au    0.06186    0.04500   -0.07714
 58 Pd    0.03905    0.02422    0.04796
 59 Au   -0.02450   -0.02224    0.00214
 60 Pd   -0.00402    0.01316    0.01173
 61 Pd    0.00105   -0.01619   -0.02609
 62 Pd    0.01177    0.00913    0.01847
 63 Pd   -0.00715   -0.00551    0.04346

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.726763   -0.006400    9.996535    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114098    2.465022    9.999810    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518455   -0.013203    9.982171    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946867    2.496872    9.988228    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400415    3.298860   12.293634    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.943313    0.835715   12.308247    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.513099    3.292126   12.291371    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105895    0.819803   12.278732    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543651    1.646760   14.644551    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.956792    4.095305   14.610570    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363777    1.645811   14.643773    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807590    4.122101   14.610747    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231992    4.936797   16.935659    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798447    2.454597   16.974323    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.412492    4.937379   17.064358    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.956868    2.421258   17.075587    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538847    4.917475   10.014103    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.974995    7.348434    9.991353    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381530    4.922199   10.018719    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803280    7.360944   10.006269    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.195582    8.161526   12.299901    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800090    5.736148   12.316587    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382699    8.180288   12.278763    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964694    5.745813   12.293851    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395125    6.531591   14.607833    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.825117    8.991419   14.629261    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.229502    6.534151   14.613227    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627589    8.995132   14.654903    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370626   -0.020024   16.978270    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630336    7.360405   16.931831    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535828   -0.018138   16.977146    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.813642    7.375753   16.958561    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.359434    0.005364    9.851443    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804518    2.498896    9.990887    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.888192   -0.002251    9.895648    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296978    2.491200   10.008081    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697888    3.293894   12.292904    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290685    0.826230   12.278475    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223574    3.296321   12.293096    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.808699    0.838625   12.276570    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.202164    1.677010   14.633277    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635134    4.123846   14.615061    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.721678    1.673206   14.629505    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108107    4.116182   14.616907    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.505380    4.935081   17.065733    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116596    2.453578   16.975094    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.684322    4.927521   16.946425    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.284126    2.473381   17.101672    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212273    4.926129   10.013560    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.611648    7.337768    9.980336    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701696    4.923739   10.013885    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127058    7.323182    9.975685    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.558948    8.171494   12.280857    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126649    5.713608   12.320618    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.046408    8.152796   12.291559    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.617889    5.711791   12.314138    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.035091    6.522260   14.639529    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.449574    8.995264   14.648220    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522381    6.529973   14.619675    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.963184    8.981957   14.633960    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713444   -0.012642   16.997574    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959335    7.385515   16.969749    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859658   -0.010902   17.002213    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102365    7.373193   16.970447    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:59:58  -185.646847  -2.52
iter:   2 18:02:48  -186.547623  -2.49  -2.30
iter:   3 18:05:36  -186.037014  -2.78  -2.21
iter:   4 18:08:24  -184.697396  -3.63  -2.27
iter:   5 18:11:11  -184.677987  -4.32  -2.99
iter:   6 18:14:03  -184.670764c -4.40  -3.09
iter:   7 18:16:53  -184.665284c -4.87  -3.19
iter:   8 18:19:42  -184.662023c -4.88  -3.32
iter:   9 18:22:33  -184.661175c -5.44  -3.47
iter:  10 18:25:29  -184.661115c -5.72  -3.55
iter:  11 18:28:24  -184.663042c -5.45  -3.62
iter:  12 18:31:16  -184.661594c -5.72  -3.44
iter:  13 18:34:11  -184.660094c -5.97  -3.71
iter:  14 18:37:05  -184.660095c -6.41  -3.89
iter:  15 18:40:00  -184.659858c -6.64  -3.99
iter:  16 18:42:57  -184.659631c -6.65  -4.02c
iter:  17 18:45:52  -184.659435c -6.55  -4.12c
iter:  18 18:48:47  -184.660351c -6.52  -4.04c
iter:  19 18:51:43  -184.659481c -6.69  -3.97
iter:  20 18:54:39  -184.659458c -6.94  -4.38c
iter:  21 18:57:34  -184.659478c -7.38  -4.51c
iter:  22 19:00:30  -184.659506c -7.68c -4.59c

Converged after 22 iterations.

Dipole moment: (-24.133544, 6.090967, -0.036436) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -333.623176
Potential:      +61.549510
External:        +0.000000
XC:             +93.492323
Entropy (-ST):   -3.477232
Local:           -4.339547
--------------------------
Free energy:   -186.398122
Extrapolated:  -184.659506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44863    1.42437
  0   476     -0.43804    1.38001
  0   477     -0.41608    1.28239
  0   478     -0.37836    1.10136

  1   475     -0.36957    1.05766
  1   476     -0.36127    1.01623
  1   477     -0.34832    0.95152
  1   478     -0.34037    0.91198


Fermi level: -0.35802

No gap

Forces in eV/Ang:
  0 Pd   -0.01117   -0.00252   -0.03929
  1 Pd   -0.00149   -0.01095   -0.02848
  2 Pd    0.00728   -0.00329   -0.03187
  3 Pd    0.01198   -0.00386   -0.02375
  4 Pd   -0.03224   -0.03326    0.06704
  5 Au    0.01141    0.02512    0.00770
  6 Pd    0.04822   -0.02245    0.07632
  7 Pd    0.01588    0.02608    0.02657
  8 Pd    0.02508   -0.03475    0.02239
  9 Au   -0.00424   -0.01044    0.04539
 10 Pd    0.01856   -0.03319    0.00944
 11 Pd   -0.01066   -0.04079    0.03498
 12 Pd   -0.03737   -0.02084   -0.00876
 13 Pd   -0.00306    0.00501    0.01617
 14 Au    0.02529    0.01796    0.06394
 15 Au   -0.00061   -0.04152    0.07899
 16 Pd    0.00581    0.00610   -0.02453
 17 Pd   -0.00352    0.02195   -0.05121
 18 Pd    0.00088   -0.00158   -0.04421
 19 Pd   -0.00227    0.01476   -0.04856
 20 Pd    0.00899    0.03482   -0.01887
 21 Pd    0.00018   -0.01104    0.01594
 22 Pd   -0.02372    0.01098   -0.00083
 23 Pd   -0.03003   -0.02424    0.06971
 24 Pd   -0.02149    0.03036    0.05713
 25 Au   -0.00182    0.02794    0.01432
 26 Pd   -0.02280    0.00818   -0.01956
 27 Pd    0.01465    0.05863   -0.02877
 28 Pd   -0.00961    0.01931   -0.00564
 29 Pd    0.00041    0.00367    0.00221
 30 Pd    0.01330    0.02691   -0.00173
 31 Pd   -0.02227   -0.02022   -0.02594
 32 Au    0.01612   -0.00059   -0.09828
 33 Pd    0.00222   -0.02170   -0.04660
 34 Au   -0.00555    0.00010   -0.07803
 35 Pd   -0.00636   -0.01404   -0.04348
 36 Pd    0.03047   -0.03498    0.05005
 37 Pd   -0.03442   -0.01851   -0.04312
 38 Pd   -0.04722   -0.04603    0.04141
 39 Pd    0.00890    0.00570   -0.04601
 40 Au   -0.07446   -0.02495   -0.00259
 41 Pd   -0.00051   -0.02673    0.04147
 42 Au    0.01476   -0.01056    0.03464
 43 Pd    0.01484   -0.01995    0.05169
 44 Au   -0.02471    0.01777    0.07299
 45 Pd    0.00201    0.00366    0.03557
 46 Pd    0.03467   -0.01572    0.01379
 47 Au   -0.00798   -0.01362    0.08966
 48 Pd   -0.00185   -0.00623   -0.04418
 49 Pd    0.01394    0.02181   -0.06639
 50 Pd    0.00015    0.00518   -0.03245
 51 Pd    0.00500    0.03524   -0.05751
 52 Pd    0.00571    0.01603   -0.04921
 53 Pd    0.00897    0.03261    0.02188
 54 Au    0.02022    0.03184   -0.05306
 55 Pd    0.02073    0.01221    0.00758
 56 Pd    0.03106    0.03374   -0.04273
 57 Au    0.00278    0.03076   -0.01202
 58 Pd    0.01325    0.03960    0.04014
 59 Au   -0.02079   -0.03591   -0.00638
 60 Pd   -0.00268   -0.00084    0.00383
 61 Pd   -0.00001   -0.00854   -0.01935
 62 Pd   -0.00739   -0.00359   -0.00231
 63 Pd    0.01250   -0.01039   -0.01336

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.728002   -0.008645    9.984595    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112698    2.465405    9.991220    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520029   -0.016319    9.972739    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946877    2.502211    9.981822    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397397    3.295645   12.300510    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.949564    0.834933   12.299517    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.517427    3.289104   12.299984    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106191    0.822783   12.280795    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549060    1.646116   14.655088    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.955601    4.092935   14.635454    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362828    1.644307   14.651025    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802382    4.119873   14.618845    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229823    4.935921   16.930296    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797949    2.456210   16.980350    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.413197    4.938915   17.093017    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.956308    2.420029   17.111500    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539539    4.919345   10.009894    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977995    7.347851    9.975906    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383374    4.925249   10.012500    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804166    7.358913    9.995649    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198853    8.164777   12.293433    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800276    5.735631   12.317452    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379627    8.182604   12.275359    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961848    5.742994   12.301944    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392788    6.529878   14.617617    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822606    8.997553   14.628948    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227876    6.534409   14.605138    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630828    9.001763   14.648704    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.368179   -0.021468   16.985941    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.629183    7.359103   16.929598    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535839   -0.018042   16.984539    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.813514    7.373895   16.955237    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.358516    0.004777    9.810166    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.806800    2.500746    9.978313    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.888313   -0.003281    9.860365    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298316    2.495431    9.999950    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700385    3.290111   12.298106    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282918    0.822553   12.267649    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219460    3.290109   12.296274    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809026    0.833551   12.253240    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.199034    1.674487   14.640636    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635503    4.113602   14.623753    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.716909    1.672290   14.642241    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113536    4.115415   14.629645    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.504963    4.935867   17.096633    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116175    2.454630   16.984622    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.685854    4.924829   16.948683    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.282990    2.470701   17.142105    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210608    4.928818   10.006283    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.611282    7.336323    9.964795    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701805    4.927780   10.009904    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127923    7.322298    9.960665    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.558713    8.177168   12.264005    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127209    5.718245   12.324070    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.048315    8.161804   12.271312    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.619942    5.712176   12.312486    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038310    6.525538   14.630877    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.451288    9.001085   14.642497    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522886    6.529888   14.629342    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.960876    8.981531   14.633133    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713804   -0.012668   17.002682    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959582    7.383375   16.968503    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859411   -0.010870   17.008364    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100739    7.372136   16.973731    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:04:38  -185.973386  -2.38
iter:   2 19:07:16  -186.128389  -2.43  -2.22
iter:   3 19:09:54  -186.199070c -2.83  -2.33
iter:   4 19:12:32  -184.730122  -3.48  -2.21
iter:   5 19:15:10  -184.704341  -4.31  -2.92
iter:   6 19:17:45  -184.693944c -4.28  -3.04
iter:   7 19:20:19  -184.688082c -4.66  -3.15
iter:   8 19:22:58  -184.685599c -4.97  -3.32
iter:   9 19:25:32  -184.686597c -5.46  -3.41
iter:  10 19:28:13  -184.685413c -5.39  -3.46
iter:  11 19:30:53  -184.684824c -5.43  -3.47
iter:  12 19:33:34  -184.684337c -6.03  -3.77
iter:  13 19:35:56  -184.684141c -6.16  -3.85
iter:  14 19:38:34  -184.683637c -6.06  -3.92
iter:  15 19:41:13  -184.683879c -6.41  -4.03c
iter:  16 19:43:50  -184.683324c -6.70  -4.03c
iter:  17 19:46:28  -184.683467c -6.96  -4.21c
iter:  18 19:49:04  -184.683351c -6.93  -4.23c
iter:  19 19:51:41  -184.683332c -7.17  -4.41c
iter:  20 19:54:19  -184.683288c -7.05  -4.47c
iter:  21 19:57:00  -184.683390c -7.71c -4.63c

Converged after 21 iterations.

Dipole moment: (-23.942113, 6.809144, -0.036406) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -341.991305
Potential:      +68.445741
External:        +0.000000
XC:             +94.959478
Entropy (-ST):   -3.468599
Local:           -4.363004
--------------------------
Free energy:   -186.417689
Extrapolated:  -184.683390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45336    1.42365
  0   476     -0.44163    1.37435
  0   477     -0.41963    1.27611
  0   478     -0.38283    1.09913

  1   475     -0.37391    1.05484
  1   476     -0.36488    1.00971
  1   477     -0.35406    0.95568
  1   478     -0.34313    0.90131


Fermi level: -0.36293

No gap

Forces in eV/Ang:
  0 Pd   -0.01081    0.01311    0.00224
  1 Pd    0.01211   -0.00963    0.03068
  2 Pd   -0.00047    0.02040   -0.00338
  3 Pd    0.01734   -0.02464    0.00592
  4 Pd   -0.02056   -0.00917    0.03919
  5 Au   -0.01733    0.04231    0.00383
  6 Pd    0.02959    0.00359    0.04821
  7 Pd    0.01172    0.02230   -0.00470
  8 Pd    0.00770   -0.03493    0.01121
  9 Au    0.00771    0.00069    0.01507
 10 Pd    0.01115   -0.02531   -0.00462
 11 Pd   -0.00199   -0.02911    0.01460
 12 Pd   -0.02087   -0.02284    0.00771
 13 Pd   -0.00857   -0.00553    0.02445
 14 Au    0.01408    0.00219    0.01961
 15 Au    0.00582   -0.03723    0.00974
 16 Pd    0.00333   -0.00124    0.02847
 17 Pd   -0.01119    0.01662    0.00468
 18 Pd   -0.01130   -0.01917    0.01218
 19 Pd   -0.00739    0.03041   -0.00681
 20 Pd   -0.02162    0.02505   -0.01984
 21 Pd   -0.01847   -0.01331    0.00136
 22 Pd    0.00143   -0.01746   -0.01408
 23 Pd   -0.01532   -0.00943    0.03906
 24 Pd   -0.00601    0.03104    0.01736
 25 Au    0.02836   -0.01290    0.00787
 26 Pd   -0.00004    0.01574    0.00227
 27 Pd   -0.00218    0.01484   -0.00809
 28 Pd    0.00357    0.01821   -0.04291
 29 Pd    0.00591    0.00423   -0.03401
 30 Pd    0.01450    0.01871   -0.03185
 31 Pd   -0.01436   -0.00580   -0.02764
 32 Au    0.01171    0.01537   -0.02996
 33 Pd   -0.01350   -0.01929   -0.01019
 34 Au    0.00611    0.01105   -0.02418
 35 Pd   -0.01235   -0.02641   -0.00451
 36 Pd    0.02442   -0.01661    0.02938
 37 Pd    0.00334    0.00588   -0.02588
 38 Pd   -0.03062   -0.00744    0.01439
 39 Pd    0.00877    0.03846    0.00201
 40 Au   -0.05856   -0.01685   -0.03299
 41 Pd   -0.00044    0.03418    0.01535
 42 Au    0.02635   -0.00164   -0.00098
 43 Pd   -0.00800   -0.01731    0.02067
 44 Au   -0.01836    0.01361    0.02690
 45 Pd    0.00564   -0.00483    0.03590
 46 Pd    0.01844   -0.00028    0.00178
 47 Au   -0.00991   -0.00520   -0.00195
 48 Pd    0.01237   -0.02769    0.00196
 49 Pd    0.01675    0.03114   -0.03915
 50 Pd    0.00424   -0.01942    0.00492
 51 Pd    0.00949    0.03868   -0.04426
 52 Pd    0.01414   -0.02358   -0.01882
 53 Pd    0.02068    0.00387   -0.00525
 54 Au    0.01663   -0.01199   -0.01810
 55 Pd    0.01551   -0.00867   -0.00286
 56 Pd    0.00040    0.02620   -0.01273
 57 Au   -0.01705   -0.01373   -0.01053
 58 Pd    0.00212    0.04386    0.00831
 59 Au   -0.02007   -0.03384   -0.02525
 60 Pd   -0.00843   -0.00726   -0.00126
 61 Pd   -0.00573    0.00450    0.00341
 62 Pd   -0.01514   -0.01235   -0.02028
 63 Pd    0.00876    0.00304   -0.04689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.727206   -0.007725    9.981864    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113796    2.464761    9.992718    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520717   -0.014703    9.970304    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948636    2.500807    9.981262    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394667    3.294349   12.305461    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.949697    0.838312   12.296256    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521121    3.288989   12.306340    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107320    0.825490   12.280673    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550827    1.643099   14.659396    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.956291    4.092547   14.645572    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363327    1.642062   14.652728    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800324    4.116712   14.622706    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227813    4.933350   16.929769    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796809    2.456024   16.984523    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.413354    4.938539   17.101914    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.956846    2.417649   17.121260    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539962    4.919626   10.012447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977715    7.349065    9.972696    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382648    4.924121   10.013112    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803602    7.361257    9.992633    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.197539    8.168052   12.289653    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798021    5.734331   12.317209    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379561    8.181112   12.273115    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960145    5.741563   12.307244    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391693    6.532010   14.621508    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.824569    8.997550   14.629132    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228021    6.536461   14.603408    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631276    9.003762   14.646119    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.368179   -0.020366   16.983637    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.629467    7.359153   16.924851    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.537065   -0.016652   16.983285    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.812429    7.373296   16.951619    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.359129    0.006319    9.797146    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805840    2.499370    9.974268    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.888948   -0.002309    9.848715    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297399    2.493929    9.997952    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702995    3.287821   12.301994    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281590    0.822529   12.262831    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.216129    3.288359   12.297932    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809627    0.835533   12.247051    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.194186    1.671916   14.639663    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635616    4.114223   14.627534    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.717285    1.671677   14.645726    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114278    4.113399   14.635238    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.504362    4.936612   17.106880    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116658    2.454387   16.990675    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687454    4.924170   16.949283    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.281712    2.469330   17.151270    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211550    4.926664   10.005316    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612943    7.339137    9.957234    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702377    4.926689   10.010102    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.129053    7.325893    9.952368    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559660    8.176255   12.257950    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129342    5.719573   12.323732    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.050284    8.163140   12.263886    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622043    5.711234   12.311185    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038521    6.529107   14.627623    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.450279    9.000665   14.639106    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.523145    6.533873   14.632649    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958335    8.979279   14.630034    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712838   -0.013273   17.003556    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958972    7.383208   16.968903    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857923   -0.011989   17.007541    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100921    7.372527   16.969669    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:00:48  -184.989885  -3.18
iter:   2 20:03:26  -187.521694  -2.78  -2.57
iter:   3 20:06:03  -184.762865  -3.16  -2.13
iter:   4 20:08:41  -184.697283  -4.08  -2.94
iter:   5 20:11:27  -184.695623c -4.66  -3.36
iter:   6 20:14:10  -184.691861c -5.30  -3.35
iter:   7 20:16:57  -184.691017c -5.38  -3.55
iter:   8 20:19:44  -184.690321c -5.68  -3.71
iter:   9 20:22:33  -184.690403c -6.23  -3.81
iter:  10 20:25:25  -184.690011c -6.37  -3.89
iter:  11 20:28:13  -184.690440c -6.08  -3.92
iter:  12 20:31:04  -184.689914c -6.60  -4.13c
iter:  13 20:33:51  -184.690160c -6.75  -4.12c
iter:  14 20:36:40  -184.690040c -7.01  -4.27c
iter:  15 20:39:27  -184.690087c -7.12  -4.40c
iter:  16 20:42:28  -184.689873c -7.24  -4.39c
iter:  17 20:45:09  -184.689928c -7.44c -4.62c

Converged after 17 iterations.

Dipole moment: (-23.686516, 6.610694, -0.035629) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -344.187545
Potential:      +70.267722
External:        +0.000000
XC:             +95.330807
Entropy (-ST):   -3.465654
Local:           -4.368085
--------------------------
Free energy:   -186.422754
Extrapolated:  -184.689928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45493    1.42322
  0   476     -0.44316    1.37373
  0   477     -0.42110    1.27518
  0   478     -0.38424    1.09783

  1   475     -0.37575    1.05567
  1   476     -0.36626    1.00826
  1   477     -0.35623    0.95811
  1   478     -0.34434    0.89902


Fermi level: -0.36461

No gap

Forces in eV/Ang:
  0 Pd   -0.00581    0.01394    0.01205
  1 Pd    0.01277    0.00424    0.03374
  2 Pd   -0.00219    0.02074   -0.00348
  3 Pd    0.00794   -0.00989    0.00215
  4 Pd   -0.00513    0.00918    0.02050
  5 Au   -0.00459    0.00491    0.01477
  6 Pd    0.00854    0.01962    0.03454
  7 Pd   -0.00261    0.00231    0.00168
  8 Pd    0.00370   -0.01011    0.00117
  9 Au   -0.00410    0.00830    0.00731
 10 Pd   -0.00801   -0.01308   -0.00992
 11 Pd    0.00958    0.00403    0.00351
 12 Pd   -0.00694   -0.00958    0.01242
 13 Pd    0.00112   -0.01128    0.01711
 14 Au    0.00823    0.00466    0.00422
 15 Au    0.00211   -0.02128   -0.00849
 16 Pd    0.00340   -0.00710    0.02972
 17 Pd   -0.00694    0.00357    0.01802
 18 Pd   -0.01082   -0.01276    0.02339
 19 Pd   -0.00111    0.01084    0.00345
 20 Pd   -0.00679   -0.00008   -0.01568
 21 Pd   -0.00194   -0.00553    0.00648
 22 Pd    0.00716   -0.00934   -0.00521
 23 Pd   -0.00049   -0.00281    0.02433
 24 Pd    0.00772    0.00671   -0.00319
 25 Au   -0.00180   -0.00914   -0.01220
 26 Pd   -0.00351   -0.01070   -0.01152
 27 Pd    0.00066    0.00184   -0.02620
 28 Pd    0.00646    0.00484   -0.03490
 29 Pd    0.00258    0.00020   -0.01966
 30 Pd    0.00863    0.00220   -0.01927
 31 Pd   -0.00417   -0.00555   -0.00919
 32 Au    0.01125    0.01409   -0.00157
 33 Pd   -0.01334   -0.00935    0.00580
 34 Au    0.00217    0.00929    0.00492
 35 Pd   -0.00435   -0.01466    0.01012
 36 Pd    0.00573    0.00349    0.01761
 37 Pd    0.01050    0.00137   -0.00180
 38 Pd   -0.00576    0.01647    0.00545
 39 Pd    0.00439    0.01540    0.00242
 40 Au   -0.00459   -0.00011   -0.02282
 41 Pd   -0.00779    0.02343   -0.00619
 42 Au   -0.00101   -0.00860   -0.00717
 43 Pd   -0.00280    0.00869    0.00423
 44 Au   -0.01302    0.00894    0.00404
 45 Pd   -0.00022   -0.00560    0.02545
 46 Pd    0.00315    0.00522    0.00044
 47 Au   -0.00727   -0.00339   -0.03557
 48 Pd    0.00994   -0.01162    0.01670
 49 Pd    0.00380    0.01419   -0.01457
 50 Pd    0.00727   -0.01974    0.01271
 51 Pd    0.00916    0.02144   -0.02859
 52 Pd    0.00887   -0.00969   -0.01400
 53 Pd    0.01031   -0.01005    0.00171
 54 Au   -0.00330   -0.00549   -0.01198
 55 Pd   -0.00332   -0.00276   -0.00487
 56 Pd   -0.00132   -0.00623   -0.01435
 57 Au   -0.01893   -0.01229   -0.02512
 58 Pd   -0.00703   -0.00487   -0.00758
 59 Au    0.00834    0.00099   -0.02600
 60 Pd   -0.01070   -0.00719   -0.01102
 61 Pd   -0.00348    0.00828    0.01160
 62 Pd   -0.00916   -0.00691   -0.02500
 63 Pd    0.00065    0.00187   -0.03248

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.608    54.608   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    292.868   292.868   1.1% |
Hamiltonian:                                38.512     0.169   0.0% |
 Atomic:                                    12.845    11.192   0.0% |
  XC Correction:                             1.654     1.654   0.0% |
 Calculate atomic Hamiltonians:             18.643    18.643   0.1% |
 Communicate:                                0.046     0.046   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.086     0.086   0.0% |
 XC 3D grid:                                 6.720     6.720   0.0% |
LCAO initialization:                       302.357     0.416   0.0% |
 LCAO eigensolver:                          14.230     0.008   0.0% |
  Calculate projections:                     0.214     0.214   0.0% |
  DenseAtomicCorrection:                     0.182     0.182   0.0% |
  Distribute overlap matrix:                 0.042     0.042   0.0% |
  Orbital Layouts:                           3.655     3.655   0.0% |
  Potential matrix:                          9.958     9.958   0.0% |
  Sum over cells:                            0.171     0.171   0.0% |
 LCAO to grid:                             285.039   285.039   1.1% |
 Set positions (LCAO WFS):                   2.671     0.589   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.561     1.561   0.0% |
  ST tci:                                    0.422     0.422   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                1.288     1.288   0.0% |
Redistribute:                                0.104     0.104   0.0% |
SCF-cycle:                               25793.498  2068.112   7.8% |--|
 Davidson:                               21132.680  4048.829  15.2% |-----|
  Apply H:                                1869.837  1829.213   6.9% |--|
   HMM T:                                   40.624    40.624   0.2% |
  Subspace diag:                          3494.227     0.059   0.0% |
   calc_h_matrix:                         2513.320   647.212   2.4% ||
    Apply H:                              1866.107  1821.207   6.9% |--|
     HMM T:                                 44.900    44.900   0.2% |
   diagonalize:                             67.676    67.676   0.3% |
   rotate_psi:                             913.173   913.173   3.4% ||
  calc. matrices:                         7476.806  3794.680  14.3% |-----|
   Apply H:                               3682.126  3600.247  13.5% |----|
    HMM T:                                  81.879    81.879   0.3% |
  diagonalize:                            2532.818  2532.818   9.5% |---|
  rotate_psi:                             1710.163  1710.163   6.4% |--|
 Density:                                 1584.841     0.011   0.0% |
  Atomic density matrices:                   4.042     4.042   0.0% |
  Mix:                                     609.763   609.763   2.3% ||
  Multipole moments:                         0.190     0.190   0.0% |
  Pseudo density:                          970.835   970.826   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              937.788     4.184   0.0% |
  Atomic:                                  284.086   243.011   0.9% |
   XC Correction:                           41.075    41.075   0.2% |
  Calculate atomic Hamiltonians:           485.293   485.293   1.8% ||
  Communicate:                               0.882     0.882   0.0% |
  Poisson:                                   2.038     2.038   0.0% |
  XC 3D grid:                              161.305   161.305   0.6% |
 Orthonormalize:                            70.078     0.004   0.0% |
  calc_s_matrix:                            11.968    11.968   0.0% |
  inverse-cholesky:                          0.969     0.969   0.0% |
  projections:                              39.901    39.901   0.2% |
  rotate_psi_s:                             17.236    17.236   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     100.602   100.602   0.4% |
-------------------------------------------------------------------
Total:                                             26583.840 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:45:51 2023
