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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 12:57:16 2023
Arch:   x86_64
Pid:    79617
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: -13714996.335761

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: 251.93 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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 Au     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 Pd     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 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Pd     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 Au    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 Au     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 Pd    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 Au    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 Pd     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 Pd     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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    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 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     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 Au    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 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     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 13:05:53  -239.211783
iter:   2 13:08:56  -222.504526  -1.33  -1.20
iter:   3 13:11:59  -230.049426  -1.20  -1.27
iter:   4 13:15:05  -217.282097  -0.92  -1.29
iter:   5 13:18:15  -200.142648  -0.99  -1.43
iter:   6 13:21:19  -190.691601  -1.89  -1.74
iter:   7 13:24:21  -187.607912  -2.11  -1.81
iter:   8 13:27:28  -186.884014  -2.42  -1.85
iter:   9 13:30:32  -187.023955  -2.21  -1.92
iter:  10 13:33:35  -185.275834  -2.59  -1.99
iter:  11 13:36:26  -185.082241  -2.98  -2.10
iter:  12 13:39:21  -185.000550c -3.01  -2.18
iter:  13 13:42:14  -184.785537c -3.00  -2.26
iter:  14 13:45:07  -184.743789c -3.20  -2.44
iter:  15 13:48:02  -184.745344c -3.80  -2.57
iter:  16 13:50:57  -184.865660c -3.73  -2.62
iter:  17 13:53:56  -184.686471c -3.90  -2.52
iter:  18 13:56:57  -184.659621c -4.12  -2.81
iter:  19 14:00:00  -184.658237c -4.13  -2.94
iter:  20 14:03:02  -184.654082c -4.64  -3.03
iter:  21 14:06:00  -184.655529c -4.88  -3.13
iter:  22 14:09:00  -184.660445c -4.90  -3.17
iter:  23 14:12:03  -184.653810c -5.03  -3.15
iter:  24 14:15:08  -184.652021c -5.21  -3.38
iter:  25 14:18:14  -184.652074c -5.76  -3.56
iter:  26 14:21:10  -184.651746c -5.60  -3.60
iter:  27 14:24:08  -184.651942c -5.86  -3.73
iter:  28 14:27:03  -184.652047c -6.12  -3.76
iter:  29 14:30:00  -184.651804c -6.47  -3.74
iter:  30 14:32:58  -184.651531c -6.30  -3.87
iter:  31 14:35:56  -184.651698c -6.39  -3.99
iter:  32 14:38:53  -184.651496c -6.45  -4.11c
iter:  33 14:41:47  -184.651503c -6.82  -4.23c
iter:  34 14:44:41  -184.651485c -7.00  -4.32c
iter:  35 14:47:35  -184.651481c -7.17  -4.15c
iter:  36 14:50:34  -184.651400c -7.20  -4.42c
iter:  37 14:53:31  -184.651418c -7.40c -4.58c

Converged after 37 iterations.

Dipole moment: (-27.777201, 0.219949, -0.005932) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -302.207589
Potential:      +31.432599
External:        +0.000000
XC:             +92.356701
Entropy (-ST):   -3.505197
Local:           -4.480531
--------------------------
Free energy:   -186.404017
Extrapolated:  -184.651418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45303    1.46832
  0   478     -0.43700    1.40345
  0   479     -0.42810    1.36554
  0   480     -0.42196    1.33861

  1   477     -0.40031    1.23956
  1   478     -0.38031    1.14330
  1   479     -0.36602    1.07269
  1   480     -0.33153    0.90072


Fermi level: -0.35145

No gap

Forces in eV/Ang:
  0 Pd   -0.15849    0.09899   -0.06085
  1 Pd   -0.06558    0.11326    0.10107
  2 Au   -0.08762    0.32640   -0.67272
  3 Pd    0.05227    0.14029    0.07194
  4 Pd   -0.08529    0.24354   -0.11460
  5 Pd   -0.14706    0.46053   -0.07873
  6 Pd    0.00642    0.01469    0.01022
  7 Pd   -0.04742    0.34734    0.05483
  8 Pd   -0.10460    0.15882   -0.08122
  9 Pd   -0.01324   -0.15555   -0.39592
 10 Au    0.00712    0.24811    0.20419
 11 Pd    0.19926    0.09432   -0.21537
 12 Pd    0.00327   -0.01558   -0.05810
 13 Pd    0.15682   -0.08173    0.05184
 14 Au    0.20729    0.00754    0.47238
 15 Pd   -0.08320   -0.15740    0.08475
 16 Pd    0.00163    0.00910    0.14691
 17 Pd   -0.07315   -0.03743   -0.01558
 18 Pd    0.02969   -0.01243    0.09935
 19 Pd   -0.20615   -0.21745   -0.21123
 20 Au   -0.30314   -0.17441    0.25278
 21 Pd   -0.02449   -0.33685    0.08876
 22 Au   -0.24692   -0.03430   -0.01859
 23 Pd   -0.02678   -0.18277   -0.08295
 24 Pd    0.18842    0.05207   -0.08433
 25 Pd   -0.10893   -0.05878    0.26162
 26 Pd   -0.08015   -0.21222    0.09190
 27 Au   -0.12534   -0.07875    0.41275
 28 Pd    0.09945   -0.04811    0.14269
 29 Pd   -0.06916    0.02076    0.03285
 30 Pd   -0.07320    0.03408    0.02846
 31 Pd    0.03918    0.10896   -0.09108
 32 Pd    0.14044    0.17764   -0.22536
 33 Pd   -0.00342    0.10791   -0.01550
 34 Pd    0.06522   -0.03048   -0.06680
 35 Pd    0.02621    0.01850    0.11188
 36 Pd   -0.00890    0.08094   -0.10270
 37 Pd    0.01419    0.11177   -0.09266
 38 Pd    0.07380    0.16723    0.00758
 39 Au    0.24185    0.15643   -0.22275
 40 Pd    0.08548    0.04836    0.08412
 41 Pd   -0.21132    0.07798   -0.22149
 42 Au    0.00626   -0.01040    0.00469
 43 Pd    0.00290   -0.15978   -0.39837
 44 Au   -0.00281   -0.15413    0.65491
 45 Pd    0.07782   -0.19142    0.07559
 46 Au   -0.21468    0.00985    0.48102
 47 Pd   -0.14385   -0.06930    0.05360
 48 Pd   -0.07447   -0.13819    0.06564
 49 Au    0.09541   -0.31847   -0.84191
 50 Pd    0.05053   -0.11920    0.07025
 51 Pd    0.22417   -0.06487   -0.06267
 52 Pd    0.11039   -0.08923   -0.09146
 53 Pd    0.05407   -0.20440   -0.07214
 54 Au    0.40850   -0.20386    0.00628
 55 Pd    0.00482   -0.44646    0.20439
 56 Pd   -0.09610   -0.11277   -0.07179
 57 Pd    0.25295   -0.04532    0.25913
 58 Au   -0.01037    0.19432   -0.23453
 59 Pd   -0.03739    0.04156    0.10315
 60 Pd   -0.01989   -0.08523    0.01047
 61 Pd    0.08743    0.29805    0.06453
 62 Pd   -0.00900    0.00821   -0.05457
 63 Pd   -0.06293    0.27003    0.08973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686422    0.009899    9.993915    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114478    2.468698   10.010107    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.531039    0.032640    9.932728    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963792    2.471401   10.007194    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368801    3.300850   12.305373    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943859    0.865177   12.308960    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540443    3.277965   12.317854    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116294    0.853858   12.322316    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529340    1.654130   14.625543    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957241    4.080065   14.594073    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.378041    1.663059   14.654084    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.816020    4.105052   14.612129    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215185    4.913186   16.944688    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811776    2.449199   16.955682    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.398058    4.915498   16.997736    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950245    2.441632   16.958972    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539963    4.915654   10.014691    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951250    7.368373    9.998442    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380299    4.913501   10.009935    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775479    7.350371    9.978877    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.184544    8.173799   12.342110    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793644    5.700183   12.325709    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.352638    8.187810   12.314974    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955887    5.715591   12.308538    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396171    6.558200   14.625232    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785201    9.004487   14.659827    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206843    6.531770   14.642855    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.621089    9.002489   14.674940    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387274   -0.004811   16.964767    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626707    7.374192   16.953782    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532480    0.003408   16.953343    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800011    7.383012   16.941390    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.391374    0.017764    9.977464    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795752    2.468163    9.998450    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871265   -0.003048    9.993320    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.286128    2.459222   10.011188    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701381    3.284590   12.306562    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284927    0.830301   12.307566    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.222238    3.293219   12.317591    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.820279    0.834767   12.294558    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223406    1.643084   14.642078    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.612490    4.103419   14.611516    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702898    1.637208   14.634134    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121327    4.079642   14.593829    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539520    4.899331   17.015989    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128818    2.438230   16.958056    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.680803    4.915729   16.998599    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.269122    2.450442   16.955857    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207411    4.900925   10.006564    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643163    7.340269    9.915809    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707325    4.902824   10.007025    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143453    7.365629    9.993733    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550840    8.182317   12.307687    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126443    5.713428   12.309619    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.093237    8.170854   12.317461    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634104    5.689222   12.337272    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042777    6.541715   14.626486    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.496447    9.005833   14.659578    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.538763    6.572424   14.610212    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954826    9.014520   14.643981    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700283   -0.008523   16.951545    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.967308    7.401921   16.956951    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863843    0.000821   16.945041    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114743    7.399119   16.959471    ( 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 14:58:06  -193.754607  -1.44
iter:   2 15:01:15  -209.334295  -1.56  -1.86
iter:   3 15:04:28  -186.990714  -1.99  -1.66
iter:   4 15:07:38  -185.594287  -2.78  -2.17
iter:   5 15:10:44  -185.555040  -2.98  -2.40
iter:   6 15:13:50  -185.092765  -3.29  -2.36
iter:   7 15:16:58  -185.015218  -3.42  -2.66
iter:   8 15:20:05  -184.983860c -3.73  -2.79
iter:   9 15:23:09  -184.978076c -4.13  -2.94
iter:  10 15:26:17  -184.975848c -4.70  -3.03
iter:  11 15:29:27  -184.968169c -4.78  -3.06
iter:  12 15:32:37  -184.969535c -4.73  -3.19
iter:  13 15:35:54  -184.968735c -4.80  -3.19
iter:  14 15:39:02  -184.965597c -5.37  -3.33
iter:  15 15:42:10  -184.965630c -5.51  -3.41
iter:  16 15:45:18  -184.965343c -5.50  -3.46
iter:  17 15:48:30  -184.963809c -5.54  -3.53
iter:  18 15:51:41  -184.963398c -5.86  -3.65
iter:  19 15:54:52  -184.963236c -5.97  -3.66
iter:  20 15:58:06  -184.962997c -6.12  -3.77
iter:  21 16:01:22  -184.962898c -6.15  -3.80
iter:  22 16:04:38  -184.963227c -6.01  -3.92
iter:  23 16:07:48  -184.962992c -6.65  -3.96
iter:  24 16:11:03  -184.962962c -6.89  -4.12c
iter:  25 16:14:11  -184.963153c -7.06  -4.17c
iter:  26 16:17:22  -184.963104c -7.04  -4.15c
iter:  27 16:20:30  -184.963201c -7.16  -4.25c
iter:  28 16:23:35  -184.963331c -7.26  -4.30c
iter:  29 16:26:43  -184.963311c -7.27  -4.30c
iter:  30 16:29:55  -184.963311c -7.34  -4.44c
iter:  31 16:33:07  -184.963415c -7.63c -4.51c

Converged after 31 iterations.

Dipole moment: (-27.243523, -0.884037, -0.005621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -318.436709
Potential:      +45.272832
External:        +0.000000
XC:             +94.439089
Entropy (-ST):   -3.514404
Local:           -4.481424
--------------------------
Free energy:   -186.720617
Extrapolated:  -184.963415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45396    1.45124
  0   478     -0.44309    1.40690
  0   479     -0.43579    1.37602
  0   480     -0.42007    1.30661

  1   477     -0.41235    1.27124
  1   478     -0.38439    1.13751
  1   479     -0.36838    1.05828
  1   480     -0.33924    0.91287


Fermi level: -0.35671

No gap

Forces in eV/Ang:
  0 Pd   -0.03385    0.02581   -0.01295
  1 Pd   -0.02565    0.08488    0.03452
  2 Au   -0.00633   -0.06128   -0.22415
  3 Pd    0.02530    0.11589   -0.01591
  4 Pd    0.04021   -0.00183   -0.05090
  5 Pd    0.00300   -0.05975   -0.02265
  6 Pd   -0.03118    0.03077   -0.09034
  7 Pd    0.00487    0.00233   -0.06492
  8 Pd   -0.01729   -0.00390   -0.00224
  9 Pd   -0.01980    0.12975    0.08088
 10 Au    0.07271   -0.04713   -0.02234
 11 Pd   -0.02741   -0.00450    0.02907
 12 Pd   -0.00165   -0.02853   -0.02286
 13 Pd    0.06348   -0.00990    0.04453
 14 Au   -0.00290   -0.02293    0.12211
 15 Pd   -0.02177   -0.03405    0.04810
 16 Pd    0.01389   -0.00905    0.03457
 17 Pd   -0.02091   -0.04006   -0.06578
 18 Pd    0.00116    0.01866   -0.01462
 19 Pd   -0.02210   -0.03748   -0.03885
 20 Au    0.11668    0.01315   -0.20592
 21 Pd   -0.02380   -0.03982   -0.03193
 22 Au   -0.01556    0.02432   -0.05271
 23 Pd   -0.00398   -0.03269   -0.03963
 24 Pd   -0.01446   -0.08766    0.04505
 25 Pd   -0.07713    0.03115    0.05040
 26 Pd   -0.00721   -0.05616    0.05815
 27 Au    0.05905    0.05669   -0.07625
 28 Pd    0.04288    0.01730    0.12714
 29 Pd   -0.03006   -0.03134    0.09254
 30 Pd   -0.04607    0.05384    0.09790
 31 Pd    0.02072    0.02778   -0.00021
 32 Pd   -0.00616    0.00169   -0.05842
 33 Pd    0.01247    0.08440   -0.03732
 34 Pd    0.04556   -0.02629   -0.09758
 35 Pd   -0.01104    0.02006    0.04717
 36 Pd   -0.01916   -0.02322   -0.03461
 37 Pd    0.03630    0.06191    0.00013
 38 Pd    0.00088   -0.05060   -0.03591
 39 Au   -0.03529    0.05985    0.05469
 40 Pd    0.01412    0.02684   -0.02701
 41 Pd    0.04504   -0.05068    0.07646
 42 Au   -0.06900    0.03577    0.05728
 43 Pd   -0.02639    0.06427    0.07333
 44 Au   -0.00344    0.01654    0.14483
 45 Pd   -0.02443   -0.04153    0.01406
 46 Au    0.00604   -0.04530    0.14416
 47 Pd   -0.01398   -0.01573    0.00611
 48 Pd   -0.02242   -0.04840    0.02169
 49 Au   -0.02419   -0.00071   -0.22623
 50 Pd    0.01744   -0.03642    0.00735
 51 Pd    0.08356   -0.03433   -0.08315
 52 Pd    0.06356    0.01532   -0.07813
 53 Pd    0.02582   -0.10576   -0.06177
 54 Au   -0.16698    0.03392   -0.09032
 55 Pd    0.00772    0.05232   -0.08638
 56 Pd   -0.00798   -0.12222    0.07472
 57 Pd   -0.02009    0.12673    0.00871
 58 Au    0.04124   -0.16669    0.15302
 59 Pd    0.02892    0.06515   -0.00534
 60 Pd   -0.02110    0.01287    0.05867
 61 Pd    0.00922    0.03026   -0.01665
 62 Pd    0.01794    0.03685    0.05106
 63 Pd   -0.00719   -0.00115    0.03374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.680907    0.013839    9.991803    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110962    2.479073   10.014996    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.529303    0.030113    9.900788    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967110    2.485392   10.006383    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372026    3.303617   12.298584    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942389    0.864443   12.305601    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537216    3.281406   12.308402    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116233    0.858329   12.316101    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526235    1.655648   14.624318    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954981    4.091928   14.597832    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.385835    1.661080   14.654198    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.815537    4.105722   14.612591    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215051    4.909972   16.941558    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820412    2.447156   16.961033    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.400271    4.913159   17.016424    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946925    2.436109   16.965101    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541455    4.914805   10.020143    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948144    7.363672    9.991280    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380783    4.915328   10.009594    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.770630    7.343754    9.972190    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.193226    8.173072   12.323356    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790824    5.691866   12.323403    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.347986    8.189971   12.309160    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955139    5.709904   12.303328    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396929    6.549541   14.628982    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.775701    9.007074   14.668350    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205104    6.523237   14.650137    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625824    9.007541   14.671876    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393028   -0.003562   16.979979    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622680    7.371122   16.963991    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.526707    0.009530   16.964067    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802684    7.387282   16.940260    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392428    0.020104    9.968531    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797033    2.478422    9.994306    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876888   -0.006205    9.982164    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285276    2.461573   10.017549    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699242    3.283112   12.301645    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288947    0.838223   12.306453    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223229    3.289889   12.313876    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.819479    0.843014   12.297646    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225942    1.646517   14.640238    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.614695    4.098995   14.616928    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.695660    1.640873   14.640263    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118564    4.084512   14.596758    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539121    4.899211   17.039305    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127174    2.431501   16.960466    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.678834    4.911047   17.019729    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.265891    2.447933   16.957157    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204129    4.894115   10.009661    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.641759    7.336322    9.881591    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709788    4.897513   10.008658    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.155036    7.361202    9.984157    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.558919    8.182856   12.298293    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129838    5.699732   12.302194    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.080504    8.171970   12.307963    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634981    5.689340   12.330601    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040763    6.527389   14.633534    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.497393    9.018716   14.663653    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.543008    6.557118   14.623581    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957437    9.021932   14.644669    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697805   -0.008195   16.957891    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969348    7.408753   16.955971    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865635    0.004827   16.949790    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113216    7.402281   16.964138    ( 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 16:37:43  -186.410576  -2.34
iter:   2 16:40:56  -185.650387  -2.51  -2.25
iter:   3 16:44:07  -186.723088  -2.93  -2.46
iter:   4 16:47:21  -185.047344  -3.45  -2.19
iter:   5 16:50:45  -185.030204  -4.22  -2.95
iter:   6 16:54:07  -185.017569c -4.30  -3.06
iter:   7 16:57:25  -185.014156c -4.72  -3.20
iter:   8 17:00:40  -185.012105c -4.87  -3.30
iter:   9 17:04:03  -185.013009c -5.20  -3.43
iter:  10 17:07:25  -185.012432c -5.59  -3.41
iter:  11 17:10:45  -185.010864c -5.71  -3.45
iter:  12 17:14:02  -185.010397c -5.76  -3.64
iter:  13 17:17:18  -185.010373c -5.84  -3.72
iter:  14 17:20:42  -185.010355c -6.31  -3.82
iter:  15 17:24:06  -185.010406c -6.39  -3.87
iter:  16 17:27:29  -185.011287c -6.16  -3.81
iter:  17 17:31:08  -185.010169c -6.20  -3.75
iter:  18 17:34:52  -185.010040c -6.53  -4.10c
iter:  19 17:38:21  -185.010034c -6.89  -4.14c
iter:  20 17:41:32  -185.010026c -7.09  -4.24c
iter:  21 17:44:47  -185.010009c -7.09  -4.30c
iter:  22 17:48:01  -185.010655c -6.54  -4.35c
iter:  23 17:51:08  -185.010043c -6.95  -3.96
iter:  24 17:54:16  -185.010035c -7.78c -4.64c

Converged after 24 iterations.

Dipole moment: (-27.291631, -0.726677, -0.008428) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -324.234974
Potential:      +50.100958
External:        +0.000000
XC:             +95.420196
Entropy (-ST):   -3.515196
Local:           -4.538617
--------------------------
Free energy:   -186.767633
Extrapolated:  -185.010035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45666    1.44705
  0   478     -0.44704    1.40777
  0   479     -0.43982    1.37720
  0   480     -0.42184    1.29762

  1   477     -0.41665    1.27378
  1   478     -0.38717    1.13278
  1   479     -0.37008    1.04805
  1   480     -0.34292    0.91252


Fermi level: -0.36046

No gap

Forces in eV/Ang:
  0 Pd    0.00901    0.01307   -0.02112
  1 Pd    0.00786    0.00848   -0.02648
  2 Au   -0.00538   -0.01361   -0.12638
  3 Pd    0.00228    0.02776   -0.03263
  4 Pd   -0.00293   -0.03951    0.02677
  5 Pd   -0.01155   -0.04457   -0.06300
  6 Pd    0.01223   -0.02270    0.01450
  7 Pd    0.03048   -0.06559   -0.04821
  8 Pd    0.01037    0.01165   -0.00613
  9 Pd    0.00942   -0.00018    0.10596
 10 Au   -0.02567    0.03133    0.01909
 11 Pd   -0.04545   -0.03740    0.04772
 12 Pd   -0.00524   -0.02755    0.02186
 13 Pd    0.01170    0.00561    0.03539
 14 Au   -0.02084   -0.02161    0.07720
 15 Pd    0.01216   -0.00677    0.00834
 16 Pd    0.01674    0.00153   -0.04937
 17 Pd    0.01790   -0.03065   -0.07442
 18 Pd   -0.00344    0.03249   -0.05776
 19 Pd   -0.00393   -0.00412   -0.02214
 20 Au    0.00549    0.00955   -0.11163
 21 Pd    0.00791    0.05943   -0.00627
 22 Au    0.08794   -0.01098   -0.00420
 23 Pd    0.00533    0.03144    0.01272
 24 Pd   -0.01676   -0.03043    0.02276
 25 Pd    0.02208   -0.00668   -0.06104
 26 Pd    0.01886    0.05688   -0.03602
 27 Au   -0.00762   -0.02029   -0.00711
 28 Pd   -0.00569    0.01088    0.07993
 29 Pd   -0.01000    0.01109    0.04554
 30 Pd    0.00815    0.00653    0.05047
 31 Pd    0.00409    0.00262    0.02861
 32 Pd    0.00063    0.00315   -0.02021
 33 Pd    0.00941    0.00654   -0.04487
 34 Pd   -0.00366    0.01364   -0.04292
 35 Pd   -0.02023    0.00424   -0.01328
 36 Pd   -0.02086   -0.01307    0.05230
 37 Pd    0.00325    0.01346    0.00616
 38 Pd    0.00646   -0.01209    0.01915
 39 Au   -0.02202   -0.04438   -0.03876
 40 Pd   -0.00049    0.03180   -0.01521
 41 Pd    0.03774   -0.02290    0.04513
 42 Au    0.01435    0.03375    0.01044
 43 Pd   -0.01579    0.00950    0.11174
 44 Au   -0.00399    0.00255    0.10735
 45 Pd   -0.02835    0.00934    0.02203
 46 Au    0.02907   -0.03611    0.10659
 47 Pd    0.00664   -0.00280    0.04548
 48 Pd    0.00765    0.00252   -0.01217
 49 Au    0.00408   -0.00205   -0.14935
 50 Pd   -0.01243    0.02053   -0.03718
 51 Pd   -0.00116   -0.01456   -0.04101
 52 Pd   -0.06619   -0.00615    0.02550
 53 Pd   -0.01170    0.05369    0.01659
 54 Au   -0.01453   -0.01924   -0.07093
 55 Pd   -0.00138    0.06937   -0.06373
 56 Pd    0.01323   -0.01166    0.03502
 57 Pd   -0.00136   -0.03083   -0.04302
 58 Au   -0.02346    0.01463    0.05583
 59 Pd   -0.02130   -0.01856   -0.02959
 60 Pd   -0.02226    0.02120    0.08145
 61 Pd    0.00471   -0.00704   -0.00141
 62 Pd    0.01759    0.01616    0.05531
 63 Pd   -0.00567   -0.01981    0.01332

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.678798    0.017927    9.987659    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110070    2.485634   10.014170    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.527349    0.028588    9.865471    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969223    2.496399   10.001904    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372752    3.300683   12.298492    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939446    0.860180   12.295100    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537388    3.280011   12.305968    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120124    0.853137   12.306884    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525697    1.658681   14.622531    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955135    4.096767   14.612156    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.386052    1.665554   14.657792    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810062    4.101396   14.618291    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214290    4.904646   16.942784    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.826794    2.446578   16.968599    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.399444    4.909159   17.037894    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946628    2.431859   16.969513    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544439    4.914656   10.016686    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948774    7.357123    9.977731    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380682    4.920544   10.002050    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.766858    7.339071    9.965056    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.196653    8.173218   12.300541    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790456    5.694460   12.321877    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.356592    8.189339   12.305767    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955387    5.710648   12.302219    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395884    6.541573   14.633447    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773720    9.007112   14.665287    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206476    6.525959   14.649100    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.626439    9.006799   14.671382    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395426   -0.001719   16.998656    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.619105    7.371279   16.975134    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524755    0.013456   16.976100    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804680    7.390153   16.943191    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.393660    0.022456    9.960536    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798898    2.484639    9.986190    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879340   -0.005981    9.970774    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282250    2.463341   10.019259    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695362    3.281017   12.305956    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291347    0.844299   12.306336    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.224914    3.287455   12.314763    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.817234    0.841595   12.292804    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227465    1.652677   14.637696    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.619878    4.094164   14.624577    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.694229    1.647133   14.644588    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115133    4.087355   14.611464    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.538378    4.898786   17.067896    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122912    2.428714   16.964943    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.680858    4.903984   17.046381    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.264605    2.446049   16.964193    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203277    4.890610   10.009772    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.642094    7.332709    9.841298    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709494    4.897248   10.004704    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.161372    7.356839    9.973789    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554246    8.181861   12.296909    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130097    5.699628   12.300618    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.074430    8.168938   12.293889    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635229    5.696747   12.319753    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041165    6.518538   14.641275    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.498827    9.020385   14.660930    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.541773    6.552799   14.636369    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955600    9.023093   14.641453    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.693524   -0.005557   16.971988    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971354    7.412395   16.955618    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868825    0.008946   16.959283    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111435    7.402332   16.968560    ( 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 17:58:57  -186.276667  -2.44
iter:   2 18:02:03  -187.223250  -2.40  -2.24
iter:   3 18:05:15  -186.687752  -2.71  -2.18
iter:   4 18:08:22  -185.071888  -3.54  -2.22
iter:   5 18:11:31  -185.056429  -4.27  -3.00
iter:   6 18:14:41  -185.048016c -4.48  -3.09
iter:   7 18:17:47  -185.043407c -4.83  -3.19
iter:   8 18:20:49  -185.040939c -4.87  -3.34
iter:   9 18:23:47  -185.040479c -5.43  -3.46
iter:  10 18:26:58  -185.042076c -5.73  -3.51
iter:  11 18:30:03  -185.039522c -5.74  -3.45
iter:  12 18:33:09  -185.039559c -5.90  -3.66
iter:  13 18:36:16  -185.038852c -5.83  -3.78
iter:  14 18:39:22  -185.038910c -6.38  -3.86
iter:  15 18:42:30  -185.038729c -6.61  -3.97
iter:  16 18:45:36  -185.038970c -6.55  -3.94
iter:  17 18:48:39  -185.038400c -6.37  -3.92
iter:  18 18:51:42  -185.038443c -6.55  -4.14c
iter:  19 18:54:44  -185.038366c -7.05  -4.33c
iter:  20 18:57:43  -185.038452c -7.08  -4.42c
iter:  21 19:00:40  -185.038418c -7.47c -4.53c

Converged after 21 iterations.

Dipole moment: (-28.417341, -1.743180, -0.009216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -332.369607
Potential:      +56.891712
External:        +0.000000
XC:             +96.760277
Entropy (-ST):   -3.509318
Local:           -4.566141
--------------------------
Free energy:   -186.793077
Extrapolated:  -185.038418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46199    1.45000
  0   478     -0.45244    1.41111
  0   479     -0.44326    1.37225
  0   480     -0.42474    1.28986

  1   477     -0.42037    1.26975
  1   478     -0.39078    1.12793
  1   479     -0.37277    1.03855
  1   480     -0.34611    0.90558


Fermi level: -0.36505

No gap

Forces in eV/Ang:
  0 Pd    0.01934   -0.00823   -0.01600
  1 Pd    0.01631   -0.02873   -0.02835
  2 Au    0.00769    0.01657   -0.05126
  3 Pd   -0.00543   -0.03744   -0.02821
  4 Pd   -0.01826   -0.01357    0.03190
  5 Pd   -0.00719   -0.03139   -0.05340
  6 Pd    0.00885   -0.00411    0.07387
  7 Pd    0.02726   -0.04057   -0.02391
  8 Pd    0.01574   -0.01543   -0.00094
  9 Pd   -0.01833   -0.03243    0.06907
 10 Au   -0.04657   -0.04462    0.01458
 11 Pd   -0.00493    0.01846    0.03258
 12 Pd    0.00328    0.00983    0.01672
 13 Pd   -0.02720   -0.00416    0.02678
 14 Au   -0.01411    0.00211    0.03433
 15 Pd    0.00585    0.00744    0.00918
 16 Pd   -0.00153    0.00422   -0.04750
 17 Pd    0.02204    0.02464   -0.01444
 18 Pd    0.00559    0.00473   -0.03387
 19 Pd    0.01802    0.02466   -0.04588
 20 Au    0.02407    0.01948   -0.04942
 21 Pd    0.01602    0.02288    0.01970
 22 Au   -0.01923   -0.01163   -0.00321
 23 Pd   -0.00368    0.03747    0.04313
 24 Pd   -0.00077    0.01395    0.01936
 25 Pd    0.04340    0.00416   -0.04003
 26 Pd    0.01840    0.04571   -0.05478
 27 Au   -0.00287   -0.01376    0.01515
 28 Pd   -0.01699   -0.00196   -0.00687
 29 Pd    0.01116    0.00807    0.00046
 30 Pd    0.01901   -0.01765   -0.01455
 31 Pd   -0.00960   -0.01144    0.01092
 32 Pd   -0.00724   -0.00157   -0.02475
 33 Pd   -0.00810   -0.03054   -0.02148
 34 Pd   -0.01747    0.00428    0.00371
 35 Pd   -0.00426   -0.00209   -0.03673
 36 Pd    0.03063    0.02813    0.04815
 37 Pd   -0.00995   -0.06464    0.00063
 38 Pd   -0.02356    0.03967    0.03521
 39 Au   -0.01312   -0.04975   -0.04119
 40 Pd   -0.02860   -0.02134    0.01112
 41 Pd   -0.00910    0.06499    0.01974
 42 Au    0.05865   -0.06341   -0.00329
 43 Pd    0.03222    0.00168    0.07410
 44 Au    0.00693   -0.00161    0.05755
 45 Pd    0.00608    0.01360    0.03189
 46 Au    0.00218    0.01435    0.05344
 47 Pd    0.01315    0.00076    0.05503
 48 Pd    0.01351    0.03265   -0.02465
 49 Au    0.01187    0.01761   -0.07623
 50 Pd   -0.01055    0.02685   -0.02811
 51 Pd   -0.03291    0.01338   -0.02187
 52 Pd   -0.01413   -0.01273    0.01301
 53 Pd   -0.01014    0.04930    0.05212
 54 Au    0.01218   -0.02524   -0.02891
 55 Pd   -0.00279    0.03027   -0.01213
 56 Pd   -0.00981    0.04756    0.01479
 57 Pd   -0.03801   -0.03858   -0.01250
 58 Au   -0.02691    0.03896   -0.00774
 59 Pd   -0.00094   -0.02003   -0.01668
 60 Pd    0.00376    0.00627    0.01602
 61 Pd    0.00290   -0.02060    0.01160
 62 Pd   -0.00818   -0.01569    0.00723
 63 Pd   -0.01066   -0.00729    0.00833

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679445    0.019064    9.983655    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111143    2.486417   10.011236    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.527382    0.029479    9.839447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969978    2.498334    9.996375    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371388    3.298440   12.301136    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937248    0.854044   12.283667    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537814    3.279877   12.312795    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125094    0.846866   12.299046    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526938    1.657838   14.621572    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952123    4.097058   14.627372    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.381785    1.660251   14.660815    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807375    4.102622   14.624813    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214455    4.903459   16.944687    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.827252    2.445359   16.976001    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.397687    4.907557   17.053915    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946534    2.430198   16.973688    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545570    4.914958   10.010419    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951225    7.357189    9.969595    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381512    4.923337    9.994872    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.766995    7.339372    9.954963    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.203454    8.175844   12.281525    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791809    5.696500   12.323413    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.355719    8.188133   12.302764    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954794    5.714645   12.306445    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395509    6.538657   14.638529    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.776623    9.008393   14.660869    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209026    6.531002   14.643127    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.627544    9.006039   14.672214    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395295   -0.001042   17.007519    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618489    7.371625   16.981367    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525284    0.013864   16.980714    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804674    7.390540   16.945388    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.393246    0.023477    9.952472    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798727    2.485040    9.979616    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879150   -0.006115    9.964809    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280463    2.464214   10.016370    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697735    3.283732   12.312693    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291785    0.839420   12.306163    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.222457    3.291095   12.318875    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.814360    0.836385   12.286597    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224660    1.652602   14.637861    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621015    4.100257   14.631252    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.699880    1.641474   14.647096    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117699    4.089852   14.627275    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.538981    4.898504   17.090418    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121895    2.428074   16.971279    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.681446    4.902461   17.067282    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.265248    2.444952   16.974224    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204049    4.892271   10.007207    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643389    7.333148    9.809816    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708563    4.899532    9.999986    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.161748    7.356167    9.965079    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552820    8.180011   12.295888    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129636    5.702924   12.305340    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.070594    8.164961   12.283005    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635151    5.703573   12.312773    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039511    6.518565   14.647624    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.494192    9.019009   14.659224    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.538816    6.552652   14.643008    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955578    9.022615   14.638260    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692039   -0.003716   16.980308    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972854    7.412311   16.956784    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869203    0.009156   16.964567    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109067    7.401983   16.972245    ( 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 19:05:07  -185.746534  -2.67
iter:   2 19:08:08  -185.384562  -2.70  -2.37
iter:   3 19:11:11  -185.270560c -3.54  -2.63
iter:   4 19:14:16  -185.093720c -4.04  -2.62
iter:   5 19:17:20  -185.063958c -4.69  -2.92
iter:   6 19:20:22  -185.057507c -4.61  -3.21
iter:   7 19:23:24  -185.055634c -4.94  -3.38
iter:   8 19:26:26  -185.054783c -5.40  -3.50
iter:   9 19:29:26  -185.055096c -5.92  -3.57
iter:  10 19:32:28  -185.056042c -5.84  -3.61
iter:  11 19:35:32  -185.054443c -5.66  -3.51
iter:  12 19:38:35  -185.054061c -5.96  -3.76
iter:  13 19:41:43  -185.053980c -6.44  -3.95
iter:  14 19:44:46  -185.053843c -6.76  -4.00
iter:  15 19:47:51  -185.054074c -6.41  -4.07c
iter:  16 19:50:53  -185.053792c -6.52  -4.00
iter:  17 19:54:01  -185.053583c -6.78  -4.01c
iter:  18 19:57:07  -185.053547c -7.11  -4.32c
iter:  19 20:00:05  -185.053521c -7.42c -4.40c

Converged after 19 iterations.

Dipole moment: (-28.493480, -2.518604, -0.007452) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -339.325407
Potential:      +62.744481
External:        +0.000000
XC:             +97.857780
Entropy (-ST):   -3.502971
Local:           -4.578890
--------------------------
Free energy:   -186.805006
Extrapolated:  -185.053521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46627    1.45412
  0   478     -0.45671    1.41536
  0   479     -0.44570    1.36880
  0   480     -0.42807    1.29028

  1   477     -0.42258    1.26499
  1   478     -0.39403    1.12797
  1   479     -0.37555    1.03629
  1   480     -0.34822    0.90000


Fermi level: -0.36829

No gap

Forces in eV/Ang:
  0 Pd    0.01629   -0.00364   -0.01275
  1 Pd    0.00706   -0.01808    0.00585
  2 Au    0.00586    0.02384   -0.01059
  3 Pd   -0.01084   -0.03040    0.00135
  4 Pd   -0.02424    0.01157    0.02349
  5 Pd    0.00174    0.00548   -0.03684
  6 Pd    0.01169    0.01608    0.03875
  7 Pd    0.00408   -0.00351   -0.02304
  8 Pd    0.01428   -0.02216    0.00101
  9 Pd    0.00373   -0.02976    0.02865
 10 Au   -0.00991   -0.00491   -0.01539
 11 Pd   -0.00822    0.00705    0.02626
 12 Pd   -0.00070    0.02714    0.00510
 13 Pd   -0.03002   -0.00203   -0.00154
 14 Au    0.00601    0.01296   -0.00073
 15 Pd    0.00286    0.01097    0.01664
 16 Pd   -0.00503    0.00292    0.00959
 17 Pd    0.00694    0.02469    0.01271
 18 Pd    0.00189   -0.01360    0.02151
 19 Pd    0.02174    0.02575   -0.03238
 20 Au   -0.02558    0.00400   -0.01482
 21 Pd   -0.00631    0.01622   -0.00022
 22 Au    0.01654   -0.02775   -0.00301
 23 Pd   -0.00059   -0.01212    0.01971
 24 Pd    0.00790    0.03019    0.01208
 25 Pd    0.04484   -0.03436   -0.03076
 26 Pd   -0.00615    0.03723   -0.03640
 27 Au   -0.02193   -0.02475   -0.00359
 28 Pd   -0.01464   -0.01249   -0.02394
 29 Pd    0.00470    0.00107   -0.01590
 30 Pd    0.01042   -0.02840   -0.03470
 31 Pd   -0.00789   -0.01344   -0.00896
 32 Pd   -0.00833   -0.00626   -0.03800
 33 Pd   -0.00283   -0.01875    0.01344
 34 Pd   -0.00911    0.00525    0.01554
 35 Pd    0.00740    0.00213    0.00635
 36 Pd    0.01685    0.01364    0.02736
 37 Pd   -0.01649   -0.00571   -0.00446
 38 Pd   -0.00505    0.01118    0.01683
 39 Au    0.00591   -0.00259   -0.01121
 40 Pd   -0.00310   -0.01190    0.01606
 41 Pd    0.00273    0.01677    0.00865
 42 Au   -0.00294   -0.00444   -0.01442
 43 Pd    0.00544   -0.01134    0.05188
 44 Au   -0.00003    0.01112    0.01743
 45 Pd    0.01369    0.01354    0.02489
 46 Au   -0.00721    0.02627    0.00110
 47 Pd    0.00964    0.00216    0.00269
 48 Pd    0.00866    0.02531   -0.00982
 49 Au    0.00921    0.01549   -0.02517
 50 Pd    0.00079    0.00851    0.00865
 51 Pd   -0.02495    0.01065   -0.00319
 52 Pd   -0.01973   -0.01936   -0.00432
 53 Pd   -0.00067    0.01327    0.02376
 54 Au    0.03610   -0.01901   -0.00903
 55 Pd    0.00412   -0.01595   -0.00446
 56 Pd   -0.01079    0.04344    0.00439
 57 Pd   -0.01537   -0.03556   -0.00394
 58 Au   -0.00882    0.03846   -0.00944
 59 Pd   -0.00759   -0.02258    0.01890
 60 Pd    0.01251   -0.01531   -0.01895
 61 Pd   -0.00326   -0.01511    0.01159
 62 Pd   -0.01178   -0.02489   -0.02784
 63 Pd   -0.00015   -0.00291    0.01108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681404    0.019199    9.980805    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112084    2.485241   10.011494    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528069    0.031929    9.828773    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969050    2.496287    9.994838    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368395    3.299099   12.304396    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936946    0.852243   12.275593    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539132    3.282136   12.318515    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127052    0.844493   12.293196    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528963    1.654758   14.621433    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951691    4.094786   14.636300    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.380144    1.657880   14.659374    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805086    4.103575   14.630395    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214362    4.906206   16.945677    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.824230    2.444738   16.978274    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.397841    4.908467   17.059363    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946716    2.430829   16.977403    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545436    4.915312   10.010216    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952593    7.359794    9.968145    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381948    4.922644    9.995403    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.769610    7.342372    9.947842    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.203240    8.177240   12.272064    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791112    5.699017   12.323356    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.357942    8.184499   12.301041    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954561    5.713910   12.309658    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396141    6.540685   14.641959    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782373    9.004624   14.656030    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208896    6.536728   14.637432    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625651    9.003226   14.670972    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393805   -0.002222   17.008380    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618579    7.371548   16.982094    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.526299    0.010937   16.978713    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803899    7.389201   16.944937    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.391973    0.022911    9.944926    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798506    2.483670    9.979100    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878404   -0.005692    9.964068    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280747    2.464940   10.016904    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700172    3.285811   12.317757    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290191    0.838208   12.305603    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221225    3.292764   12.321740    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.813853    0.835180   12.284109    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223704    1.651493   14.639570    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622379    4.103216   14.635125    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.700195    1.640073   14.646546    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118660    4.089808   14.639276    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539069    4.900099   17.100145    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122976    2.429290   16.976274    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.680928    4.904781   17.074546    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.266559    2.444790   16.977309    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205158    4.895441   10.005481    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.644616    7.335310    9.795838    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708555    4.900913    9.999821    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.159498    7.356936    9.961426    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550295    8.177234   12.294364    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129651    5.704578   12.308965    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.072259    8.161878   12.277826    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635739    5.704233   12.309168    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.037718    6.522768   14.650764    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.490785    9.015374   14.658121    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.537303    6.555726   14.645453    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954826    9.020220   14.639672    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692945   -0.004962   16.980959    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972907    7.410575   16.958351    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868069    0.006496   16.963138    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108375    7.401346   16.974989    ( 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 20:04:32  -185.293242  -3.12
iter:   2 20:07:38  -185.999150  -3.08  -2.64
iter:   3 20:10:45  -185.293150  -3.34  -2.35
iter:   4 20:13:54  -185.065827  -4.24  -2.62
iter:   5 20:17:01  -185.063854c -4.94  -3.36
iter:   6 20:20:07  -185.061432c -5.21  -3.41
iter:   7 20:23:15  -185.060132c -5.35  -3.54
iter:   8 20:26:20  -185.059793c -5.67  -3.72
iter:   9 20:29:25  -185.059775c -6.30  -3.81
iter:  10 20:32:29  -185.059521c -6.25  -3.88
iter:  11 20:35:31  -185.059805c -6.20  -3.89
iter:  12 20:38:37  -185.059529c -6.51  -3.94
iter:  13 20:41:48  -185.059369c -6.80  -4.16c
iter:  14 20:44:47  -185.059380c -7.20  -4.18c
iter:  15 20:47:50  -185.059443c -7.13  -4.26c
iter:  16 20:50:52  -185.059265c -7.17  -4.24c
iter:  17 20:53:57  -185.059317c -7.23  -4.41c
iter:  18 20:57:01  -185.059291c -7.26  -4.41c
iter:  19 21:00:04  -185.059251c -7.73c -4.59c

Converged after 19 iterations.

Dipole moment: (-28.255936, -2.568879, -0.006218) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -340.330315
Potential:      +63.475416
External:        +0.000000
XC:             +98.131506
Entropy (-ST):   -3.500874
Local:           -4.585420
--------------------------
Free energy:   -186.809688
Extrapolated:  -185.059251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46795    1.45633
  0   478     -0.45851    1.41817
  0   479     -0.44665    1.36802
  0   480     -0.42980    1.29306

  1   477     -0.42307    1.26198
  1   478     -0.39532    1.12880
  1   479     -0.37691    1.03743
  1   480     -0.34887    0.89762


Fermi level: -0.36942

No gap

Forces in eV/Ang:
  0 Pd    0.00483   -0.00777   -0.00624
  1 Pd    0.00274   -0.00139    0.01361
  2 Au    0.00598    0.00958   -0.01020
  3 Pd   -0.00704   -0.01335    0.00391
  4 Pd   -0.00502    0.01187    0.01277
  5 Pd    0.01090   -0.00031   -0.00411
  6 Pd   -0.00448    0.00377    0.02735
  7 Pd   -0.01524    0.01487    0.01026
  8 Pd   -0.00690   -0.01508   -0.00015
  9 Pd   -0.00270   -0.00372    0.00954
 10 Au   -0.00415   -0.00923   -0.00559
 11 Pd    0.00877    0.01120    0.00483
 12 Pd    0.00153    0.01870    0.00003
 13 Pd   -0.01794   -0.00408   -0.01215
 14 Au    0.00079    0.00589    0.00112
 15 Pd    0.00210    0.00560    0.01032
 16 Pd   -0.00279    0.00796    0.02810
 17 Pd   -0.00042    0.01291    0.02416
 18 Pd    0.00107   -0.00682    0.03354
 19 Pd    0.01316    0.01614   -0.02697
 20 Au    0.00779   -0.00296   -0.01719
 21 Pd   -0.00030   -0.00819   -0.00494
 22 Au   -0.01882    0.00225   -0.00453
 23 Pd   -0.00155   -0.00830    0.01831
 24 Pd   -0.00810    0.01327   -0.00388
 25 Pd   -0.00541    0.00340   -0.01792
 26 Pd   -0.00437   -0.01918   -0.02083
 27 Au    0.00490    0.00381   -0.03089
 28 Pd   -0.01278   -0.00785   -0.04060
 29 Pd    0.00126    0.00052   -0.01521
 30 Pd    0.00114   -0.01156   -0.03580
 31 Pd   -0.00118   -0.00605   -0.00707
 32 Pd    0.00032   -0.00635   -0.02684
 33 Pd   -0.00173   -0.00575    0.02646
 34 Pd   -0.00338    0.00195    0.01824
 35 Pd    0.00859    0.00493    0.02218
 36 Pd    0.01318    0.00489    0.01021
 37 Pd    0.00203   -0.01324   -0.00080
 38 Pd   -0.00205    0.01253    0.00865
 39 Au   -0.00308   -0.00017   -0.00393
 40 Pd   -0.00184   -0.00581    0.01694
 41 Pd   -0.01159    0.01357   -0.00294
 42 Au    0.01258   -0.01517   -0.00368
 43 Pd    0.00720   -0.00453    0.01650
 44 Au    0.00054    0.00994    0.00813
 45 Pd    0.00829    0.00056    0.01005
 46 Au   -0.00641    0.01421   -0.00149
 47 Pd    0.00303    0.00209   -0.01238
 48 Pd    0.00062    0.01411   -0.00362
 49 Au    0.00358    0.01375   -0.00324
 50 Pd    0.00695    0.00415    0.01608
 51 Pd   -0.00900    0.00395   -0.00397
 52 Pd    0.01421   -0.00305   -0.00603
 53 Pd   -0.00015   -0.01214    0.02297
 54 Au    0.00002    0.00712   -0.00224
 55 Pd   -0.00165   -0.01524    0.01764
 56 Pd   -0.00218    0.01235   -0.01737
 57 Pd   -0.00806   -0.01036   -0.00369
 58 Au    0.00300   -0.00272   -0.00862
 59 Pd    0.00901   -0.00858   -0.00127
 60 Pd    0.01689   -0.00815   -0.04299
 61 Pd   -0.00643   -0.01214    0.02000
 62 Pd   -0.01014   -0.00881   -0.03000
 63 Pd    0.00142   -0.00186    0.01596

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.793    60.792   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    308.443   308.443   1.1% |
Hamiltonian:                                36.960     0.158   0.0% |
 Atomic:                                     7.021     4.703   0.0% |
  XC Correction:                             2.319     2.319   0.0% |
 Calculate atomic Hamiltonians:             21.959    21.959   0.1% |
 Communicate:                                0.170     0.170   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                 7.570     7.570   0.0% |
LCAO initialization:                       306.116     0.520   0.0% |
 LCAO eigensolver:                          12.786     0.002   0.0% |
  Calculate projections:                     0.213     0.213   0.0% |
  DenseAtomicCorrection:                     0.124     0.124   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           1.628     1.628   0.0% |
  Potential matrix:                         10.724    10.724   0.0% |
  Sum over cells:                            0.077     0.077   0.0% |
 LCAO to grid:                             289.883   289.883   1.0% |
 Set positions (LCAO WFS):                   2.927     0.764   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.579     1.579   0.0% |
  ST tci:                                    0.459     0.459   0.0% |
  mktci:                                     0.120     0.120   0.0% |
PWDescriptor:                                0.832     0.832   0.0% |
Redistribute:                                0.082     0.082   0.0% |
SCF-cycle:                               28193.413  1057.356   3.6% ||
 Davidson:                               24480.776  5120.219  17.6% |------|
  Apply H:                                1931.691  1897.280   6.5% |--|
   HMM T:                                   34.412    34.412   0.1% |
  Subspace diag:                          3938.955     0.051   0.0% |
   calc_h_matrix:                         2682.554   785.991   2.7% ||
    Apply H:                              1896.563  1860.205   6.4% |--|
     HMM T:                                 36.358    36.358   0.1% |
   diagonalize:                            103.261   103.261   0.4% |
   rotate_psi:                            1153.089  1153.089   4.0% |-|
  calc. matrices:                         8725.190  4905.105  16.9% |------|
   Apply H:                               3820.085  3751.552  12.9% |----|
    HMM T:                                  68.533    68.533   0.2% |
  diagonalize:                            2622.271  2622.271   9.0% |---|
  rotate_psi:                             2142.450  2142.450   7.4% |--|
 Density:                                 1670.793     0.011   0.0% |
  Atomic density matrices:                   4.276     4.276   0.0% |
  Mix:                                     618.928   618.928   2.1% ||
  Multipole moments:                         0.221     0.221   0.0% |
  Pseudo density:                         1047.357  1047.348   3.6% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              893.840     3.798   0.0% |
  Atomic:                                  205.745   146.914   0.5% |
   XC Correction:                           58.832    58.832   0.2% |
  Calculate atomic Hamiltonians:           497.360   497.360   1.7% ||
  Communicate:                               0.482     0.482   0.0% |
  Poisson:                                   1.977     1.977   0.0% |
  XC 3D grid:                              184.478   184.478   0.6% |
 Orthonormalize:                            90.648     0.003   0.0% |
  calc_s_matrix:                            16.688    16.688   0.1% |
  inverse-cholesky:                          1.289     1.289   0.0% |
  projections:                              49.216    49.216   0.2% |
  rotate_psi_s:                             23.451    23.451   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     110.336   110.336   0.4% |
-------------------------------------------------------------------
Total:                                             29016.976 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 21:00:53 2023
