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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 18:43:25 2023
Arch:   x86_64
Pid:    89129
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: 251.70 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     Pd    APd    PPd    Pd     Au       
                                                            
            Pd     Au    PPd    APd    Pd     Au            
       Pd     Pd    AAu    AAu    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    APd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     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 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 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 Pd     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 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 Au     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 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 Au     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 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 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     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 Pd    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 Au    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 18:50:58  -239.662640
iter:   2 18:53:21  -225.312172  -1.31  -1.20
iter:   3 18:55:45  -247.045344  -1.31  -1.26
iter:   4 18:58:08  -208.343945  -1.22  -1.22
iter:   5 19:00:32  -200.664729  -0.72  -1.39
iter:   6 19:02:57  -192.338110  -1.88  -1.72
iter:   7 19:05:21  -188.693549  -2.27  -1.78
iter:   8 19:07:40  -186.074656  -2.03  -1.85
iter:   9 19:09:45  -185.638360  -2.19  -1.96
iter:  10 19:11:53  -186.485432  -2.83  -2.08
iter:  11 19:14:01  -185.567585  -2.90  -2.05
iter:  12 19:16:08  -185.373459  -3.25  -2.17
iter:  13 19:18:13  -185.146132c -3.03  -2.24
iter:  14 19:20:20  -185.035050c -3.26  -2.45
iter:  15 19:22:31  -184.954328c -3.65  -2.52
iter:  16 19:24:36  -184.989933c -3.94  -2.64
iter:  17 19:26:45  -184.968453c -3.96  -2.66
iter:  18 19:28:59  -184.911751c -4.09  -2.68
iter:  19 19:31:08  -184.884846c -4.07  -2.87
iter:  20 19:33:14  -184.880477c -4.75  -3.00
iter:  21 19:35:20  -184.876825c -4.88  -3.07
iter:  22 19:37:25  -184.880204c -4.65  -3.12
iter:  23 19:39:32  -184.883449c -4.89  -3.16
iter:  24 19:41:41  -184.873592c -5.12  -3.08
iter:  25 19:43:57  -184.872633c -5.65  -3.26
iter:  26 19:46:16  -184.875090c -5.22  -3.31
iter:  27 19:48:43  -184.873066c -5.44  -3.44
iter:  28 19:51:08  -184.873921c -5.77  -3.53
iter:  29 19:53:32  -184.873723c -5.81  -3.61
iter:  30 19:55:57  -184.873761c -6.04  -3.50
iter:  31 19:58:23  -184.873210c -6.37  -3.70
iter:  32 20:00:50  -184.873481c -6.14  -3.81
iter:  33 20:03:16  -184.873046c -6.52  -3.91
iter:  34 20:05:42  -184.872994c -6.45  -3.96
iter:  35 20:08:06  -184.872552c -6.43  -4.07c
iter:  36 20:10:32  -184.873140c -6.65  -3.89
iter:  37 20:12:56  -184.872581c -7.00  -4.08c
iter:  38 20:15:20  -184.872462c -7.36  -4.20c
iter:  39 20:17:45  -184.872160c -7.17  -4.26c
iter:  40 20:20:11  -184.872058c -7.30  -4.35c
iter:  41 20:22:35  -184.871843c -7.48c -4.47c

Converged after 41 iterations.

Dipole moment: (-30.209024, 1.263126, -0.007997) |e|*Ang

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

Kinetic:       -309.019723
Potential:      +37.192970
External:        +0.000000
XC:             +93.186192
Entropy (-ST):   -3.550309
Local:           -4.456128
--------------------------
Free energy:   -186.646997
Extrapolated:  -184.871843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44963    1.44604
  0   478     -0.44134    1.41224
  0   479     -0.43130    1.36974
  0   480     -0.42009    1.32038

  1   477     -0.37791    1.12054
  1   478     -0.37004    1.08163
  1   479     -0.35947    1.02895
  1   480     -0.34036    0.93349


Fermi level: -0.35368

No gap

Forces in eV/Ang:
  0 Pd   -0.01023    0.02559    0.11323
  1 Pd    0.06657   -0.13307    0.09112
  2 Pd   -0.14327   -0.01153    0.10379
  3 Pd   -0.07603    0.14003    0.07328
  4 Pd   -0.00789    0.11509   -0.10268
  5 Pd   -0.31234    0.04432    0.17624
  6 Pd    0.03556   -0.09829   -0.25699
  7 Pd    0.01680   -0.02239    0.04917
  8 Pd    0.07830   -0.21327   -0.39341
  9 Au    0.14504   -0.19185   -0.01692
 10 Pd   -0.06032    0.20786   -0.09310
 11 Pd    0.24349   -0.11834   -0.05554
 12 Pd   -0.13951   -0.02684   -0.06612
 13 Pd    0.11708    0.13724   -0.07054
 14 Pd    0.08097   -0.05935    0.15096
 15 Pd    0.14212    0.14725    0.10935
 16 Pd    0.14063   -0.03183    0.09360
 17 Pd    0.01696    0.01811    0.11814
 18 Pd    0.01307   -0.01483    0.13400
 19 Pd    0.02599   -0.00866    0.12729
 20 Pd   -0.01727    0.01401    0.05052
 21 Pd    0.09764   -0.03546   -0.10258
 22 Pd    0.06567    0.04836   -0.26805
 23 Pd   -0.06481    0.03578   -0.28840
 24 Au    0.23872   -0.00481    0.00184
 25 Pd    0.14632    0.05982   -0.25423
 26 Pd   -0.02123   -0.00551   -0.09452
 27 Pd   -0.29455    0.00553   -0.37734
 28 Au    0.08504    0.09879    0.63525
 29 Pd   -0.16801   -0.08517    0.10596
 30 Au   -0.10509   -0.17245    0.47153
 31 Pd    0.03917   -0.09644    0.03769
 32 Au   -0.11578   -0.06700   -0.60748
 33 Pd    0.09600    0.22355   -0.05540
 34 Pd    0.23179   -0.03546   -0.04668
 35 Pd   -0.07498   -0.10899    0.05278
 36 Pd   -0.08171   -0.20864    0.06243
 37 Pd    0.20188    0.08818   -0.11182
 38 Pd    0.05489    0.14604    0.07490
 39 Au    0.13996    0.23678    0.00794
 40 Pd    0.09547    0.34102    0.07516
 41 Pd   -0.38305   -0.19678   -0.23954
 42 Pd   -0.13251   -0.08871   -0.24973
 43 Au    0.04228   -0.11870   -0.45742
 44 Pd    0.18809    0.19351    0.24775
 45 Au   -0.02294   -0.14484    0.66787
 46 Au   -0.21534    0.10033    0.83646
 47 Pd   -0.22800   -0.09656   -0.02483
 48 Pd   -0.14088   -0.02337    0.07668
 49 Pd   -0.15560   -0.00382    0.04868
 50 Au   -0.00545    0.00410   -0.43005
 51 Pd    0.11710   -0.00489    0.04578
 52 Pd    0.11303   -0.23917   -0.27869
 53 Pd    0.18965    0.10531   -0.12578
 54 Pd   -0.17239   -0.20605   -0.08982
 55 Pd   -0.22650    0.03037    0.06157
 56 Au   -0.24429    0.14398   -0.22961
 57 Au    0.04510   -0.01503   -0.02232
 58 Pd    0.02206    0.00992   -0.07004
 59 Au    0.13711    0.19981    0.01583
 60 Pd   -0.11921   -0.04589    0.06920
 61 Pd   -0.08642   -0.04307    0.18891
 62 Pd    0.13321    0.10654    0.18604
 63 Pd    0.21279   -0.04987    0.25245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701249    0.002559   10.011323    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127693    2.444065   10.009112    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525473   -0.001153   10.010379    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950962    2.471375   10.007328    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376540    3.288005   12.306565    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.927331    0.823556   12.334456    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543357    3.266667   12.291133    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122716    0.816885   12.321750    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547631    1.616921   14.594324    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.973069    4.076435   14.631973    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371297    1.659034   14.624355    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.820443    4.083786   14.628111    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.200907    4.912060   16.943886    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807802    2.471096   16.943444    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385426    4.908809   16.965594    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.972777    2.472097   16.961433    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553863    4.911561   10.009360    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960261    7.373927   10.011814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378636    4.913261   10.013400    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.798692    7.371251   10.012729    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213131    8.192641   12.321885    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805858    5.730322   12.306575    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383897    8.196076   12.290028    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952084    5.737446   12.287992    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.401201    6.552512   14.633849    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.810726    9.016346   14.608242    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212735    6.552441   14.624213    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.604167    9.010918   14.595932    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.385833    0.009879   17.014022    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.616822    7.363600   16.961094    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.529292   -0.017245   16.997651    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800011    7.362472   16.954267    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.365751   -0.006700    9.939252    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805694    2.479727    9.994460    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.887922   -0.003546    9.995332    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.276009    2.446473   10.005278    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694101    3.255632   12.323076    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303695    0.827942   12.305650    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220347    3.291100   12.324322    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.810089    0.842803   12.317627    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224405    1.672350   14.641181    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.595317    4.075942   14.609711    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.689021    1.629377   14.608693    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.125264    4.083750   14.587923    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.558610    4.934095   16.975272    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.118742    2.442888   17.017284    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.680737    4.924777   17.034144    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.260707    2.447716   16.948015    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200770    4.912407   10.007668    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.618063    7.371734   10.004868    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.701727    4.915154    9.956995    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132746    7.371627   10.004578    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551104    8.167323   12.288963    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.140002    5.744399   12.304254    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035148    8.170636   12.307850    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.610973    5.736905   12.322989    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.027958    6.567390   14.610704    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.475661    9.008861   14.631433    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542007    6.553984   14.626662    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.972276    9.030346   14.635248    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690350   -0.004589   16.957418    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949923    7.367809   16.969389    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.878064    0.010654   16.969101    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.142315    7.367129   16.975743    ( 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 20:26:32  -206.358998  -1.40
iter:   2 20:29:01  -260.345669  -0.99  -1.67
iter:   3 20:31:29  -191.678535  -1.66  -1.41
iter:   4 20:33:57  -186.331488  -2.23  -2.01
iter:   5 20:36:27  -185.647169  -2.86  -2.33
iter:   6 20:38:58  -185.437664  -3.04  -2.44
iter:   7 20:41:27  -185.396769c -3.51  -2.50
iter:   8 20:43:56  -185.285383c -3.63  -2.55
iter:   9 20:46:25  -185.206278c -3.83  -2.67
iter:  10 20:48:53  -185.201995c -4.00  -2.90
iter:  11 20:51:22  -185.194016c -4.58  -3.00
iter:  12 20:53:48  -185.191332c -4.94  -3.10
iter:  13 20:56:15  -185.189901c -4.67  -3.15
iter:  14 20:58:42  -185.197931c -4.94  -3.19
iter:  15 21:01:04  -185.186612c -4.84  -3.18
iter:  16 21:03:34  -185.184648c -5.60  -3.33
iter:  17 21:06:05  -185.184599c -5.70  -3.48
iter:  18 21:08:33  -185.183118c -5.63  -3.48
iter:  19 21:11:02  -185.183095c -5.63  -3.63
iter:  20 21:13:32  -185.184295c -5.64  -3.63
iter:  21 21:16:01  -185.182616c -6.12  -3.74
iter:  22 21:18:31  -185.183220c -6.18  -3.83
iter:  23 21:21:01  -185.182895c -6.46  -3.98
iter:  24 21:23:30  -185.183039c -6.57  -4.06c
iter:  25 21:26:01  -185.183056c -6.86  -4.12c
iter:  26 21:28:31  -185.183436c -6.98  -4.18c
iter:  27 21:31:01  -185.182906c -6.89  -4.15c
iter:  28 21:33:31  -185.183417c -6.88  -4.15c
iter:  29 21:36:01  -185.183263c -7.26  -4.38c
iter:  30 21:38:31  -185.183393c -7.57c -4.47c

Converged after 30 iterations.

Dipole moment: (-25.952347, 2.909169, -0.021108) |e|*Ang

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

Kinetic:       -321.883827
Potential:      +47.694896
External:        +0.000000
XC:             +95.275065
Entropy (-ST):   -3.556542
Local:           -4.491256
--------------------------
Free energy:   -186.961664
Extrapolated:  -185.183393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45316    1.43833
  0   478     -0.44468    1.40341
  0   479     -0.43636    1.36801
  0   480     -0.42516    1.31865

  1   477     -0.38713    1.13910
  1   478     -0.37564    1.08233
  1   479     -0.36522    1.03041
  1   480     -0.34765    0.94267


Fermi level: -0.35913

No gap

Forces in eV/Ang:
  0 Pd    0.02464    0.02349    0.01211
  1 Pd   -0.02386   -0.04966    0.04144
  2 Pd   -0.06009   -0.00723    0.07275
  3 Pd    0.02327   -0.00601    0.02074
  4 Pd    0.00852    0.05824   -0.06923
  5 Pd    0.08643   -0.03109   -0.16063
  6 Pd    0.02052    0.00395   -0.13725
  7 Pd   -0.03388   -0.02442   -0.03370
  8 Pd   -0.08819   -0.02887    0.13707
  9 Au    0.01051    0.07227   -0.00514
 10 Pd    0.03838   -0.09613    0.04893
 11 Pd   -0.02130    0.02858   -0.05405
 12 Pd   -0.05046   -0.00029   -0.05799
 13 Pd    0.01329    0.03940   -0.03427
 14 Pd    0.04159   -0.00773    0.04330
 15 Pd   -0.00269    0.00369    0.03167
 16 Pd    0.02513   -0.02130   -0.02760
 17 Pd    0.05898    0.00444   -0.04841
 18 Pd    0.01955    0.01513    0.02447
 19 Pd    0.01486   -0.01040    0.04337
 20 Pd   -0.05960   -0.02751   -0.06443
 21 Pd   -0.02895    0.00880   -0.00931
 22 Pd    0.02008   -0.01497   -0.04101
 23 Pd    0.06873   -0.01559    0.02206
 24 Au   -0.01148   -0.01863   -0.03887
 25 Pd    0.01902    0.02882   -0.00739
 26 Pd   -0.03169   -0.00939   -0.00076
 27 Pd   -0.00365    0.07633    0.08574
 28 Au    0.00937    0.00141    0.19987
 29 Pd   -0.02000    0.01717   -0.01194
 30 Au    0.00724   -0.02940    0.17098
 31 Pd   -0.02351   -0.03516   -0.00437
 32 Au   -0.00905    0.04617   -0.18937
 33 Pd    0.03137    0.04554   -0.02847
 34 Pd    0.04386    0.00930   -0.01570
 35 Pd   -0.02644    0.00001    0.01839
 36 Pd   -0.03570    0.04524   -0.15976
 37 Pd    0.00487   -0.02537   -0.04811
 38 Pd    0.00895    0.04659   -0.08677
 39 Au   -0.03517   -0.04727   -0.14062
 40 Pd   -0.02218   -0.03201    0.00213
 41 Pd    0.10513    0.06109    0.07007
 42 Pd    0.09184    0.04919    0.08397
 43 Au   -0.11212   -0.02983    0.20581
 44 Pd   -0.01101    0.01112    0.01686
 45 Au   -0.01178    0.05885    0.15127
 46 Au    0.00208   -0.03301    0.20156
 47 Pd   -0.00860    0.00681   -0.02590
 48 Pd   -0.01966   -0.01472    0.01217
 49 Pd   -0.08444   -0.03226    0.01906
 50 Au   -0.01895   -0.03036   -0.14923
 51 Pd    0.01138    0.00977   -0.02626
 52 Pd    0.03296    0.05038   -0.02359
 53 Pd   -0.03577   -0.03280   -0.14375
 54 Pd   -0.00343    0.10524   -0.21051
 55 Pd   -0.00390   -0.07092   -0.12470
 56 Au   -0.01980   -0.16307    0.18356
 57 Au   -0.03579    0.10785    0.06959
 58 Pd    0.06535   -0.02932    0.00191
 59 Au    0.00251   -0.02425   -0.04662
 60 Pd   -0.01483   -0.03993    0.00537
 61 Pd    0.00054   -0.01180    0.03683
 62 Pd    0.01802    0.03367    0.06901
 63 Pd    0.03096   -0.01647    0.05914

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703726    0.005407   10.014169    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126074    2.436956   10.014770    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517116   -0.002081   10.019539    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952387    2.472664   10.010541    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377338    3.295779   12.297794    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.932215    0.820862   12.319813    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546027    3.265734   12.273010    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119347    0.813982   12.318846    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539338    1.610917   14.603474    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.976182    4.081474   14.631193    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374546    1.651680   14.628273    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.821532    4.085193   14.621604    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.193624    4.911661   16.936814    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810826    2.477172   16.938832    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.390961    4.907171   16.972273    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974447    2.474516   16.966304    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.558470    4.908860   10.007715    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.966762    7.374648   10.008297    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380893    4.914665   10.017846    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800630    7.370027   10.019089    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206560    8.189911   12.315734    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804126    5.730770   12.304173    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386934    8.195152   12.281980    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958496    5.736282   12.286366    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.403268    6.550466   14.629744    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814761    9.020232   14.603957    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209075    6.551367   14.622831    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.599724    9.019104   14.599848    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.387999    0.011389   17.044007    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.612384    7.364251   16.961283    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.528614   -0.022742   17.022312    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798052    7.357409   16.954321    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.363195   -0.002717    9.910765    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810349    2.487644    9.990673    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.895774   -0.003045    9.993021    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.272167    2.444974   10.007959    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689183    3.257567   12.306958    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.306992    0.826460   12.298998    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.222053    3.298062   12.316132    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.808279    0.841039   12.302793    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223363    1.673643   14.642442    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.601215    4.079724   14.613859    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696956    1.633382   14.614178    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.113932    4.078946   14.603497    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.560030    4.937941   16.980475    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.117174    2.447148   17.042553    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.677994    4.922651   17.067078    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.256654    2.447110   16.944921    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.196741    4.910521   10.010017    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.606948    7.368253   10.007564    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699639    4.911985    9.935217    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135567    7.372598   10.002417    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556162    8.169384   12.282620    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.138812    5.742363   12.287247    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.032410    8.178982   12.284244    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.607440    5.729788   12.310586    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.022491    6.552044   14.627049    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.472479    9.020115   14.638521    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549255    6.551006   14.625900    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.974430    9.030520   14.630511    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.687133   -0.009465   16.958941    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948790    7.365962   16.975903    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.881813    0.015699   16.978995    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.148534    7.364693   16.985503    ( 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 21:42:07  -188.522242  -2.27
iter:   2 21:44:38  -205.629744  -1.76  -2.06
iter:   3 21:47:08  -186.499513  -2.28  -1.72
iter:   4 21:49:37  -185.374466  -2.94  -2.37
iter:   5 21:52:05  -185.279640  -3.65  -2.77
iter:   6 21:54:29  -185.253705c -3.94  -2.94
iter:   7 21:56:57  -185.245883c -4.68  -3.07
iter:   8 21:59:22  -185.243238c -4.59  -3.19
iter:   9 22:01:52  -185.238607c -4.84  -3.27
iter:  10 22:04:22  -185.238087c -5.35  -3.45
iter:  11 22:06:54  -185.241202c -5.69  -3.53
iter:  12 22:09:25  -185.237477c -5.68  -3.43
iter:  13 22:11:57  -185.236788c -5.53  -3.60
iter:  14 22:14:28  -185.236946c -6.06  -3.69
iter:  15 22:16:59  -185.236537c -6.25  -3.80
iter:  16 22:19:29  -185.236345c -6.29  -3.78
iter:  17 22:22:00  -185.238202c -5.84  -3.88
iter:  18 22:24:31  -185.236150c -6.15  -3.78
iter:  19 22:27:02  -185.236155c -6.62  -3.92
iter:  20 22:29:32  -185.236289c -6.67  -4.25c
iter:  21 22:31:46  -185.236152c -7.28  -4.42c
iter:  22 22:34:17  -185.236240c -7.29  -4.43c
iter:  23 22:36:49  -185.236336c -7.29  -4.55c
iter:  24 22:39:20  -185.236159c -7.54c -4.54c

Converged after 24 iterations.

Dipole moment: (-25.642631, 3.046587, -0.029263) |e|*Ang

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

Kinetic:       -326.253438
Potential:      +51.250445
External:        +0.000000
XC:             +96.083009
Entropy (-ST):   -3.559071
Local:           -4.536639
--------------------------
Free energy:   -187.015694
Extrapolated:  -185.236159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45751    1.43665
  0   478     -0.44938    1.40318
  0   479     -0.44284    1.37543
  0   480     -0.42969    1.31757

  1   477     -0.39215    1.14035
  1   478     -0.38084    1.08451
  1   479     -0.36950    1.02800
  1   480     -0.35227    0.94193


Fermi level: -0.36390

No gap

Forces in eV/Ang:
  0 Pd    0.00903    0.00447   -0.04841
  1 Pd   -0.02452   -0.01407   -0.02921
  2 Pd   -0.01001   -0.01025   -0.00430
  3 Pd    0.04071   -0.02655   -0.05059
  4 Pd    0.01968   -0.02768    0.01946
  5 Pd    0.06586   -0.00633   -0.05135
  6 Pd   -0.02645    0.00989    0.08441
  7 Pd   -0.00474    0.01832    0.03879
  8 Pd   -0.01069    0.05986    0.10047
  9 Au   -0.05649   -0.03610   -0.00541
 10 Pd   -0.01577   -0.03514    0.01182
 11 Pd   -0.03084    0.00066   -0.05910
 12 Pd    0.00322    0.01110   -0.01620
 13 Pd   -0.01559    0.00337   -0.00104
 14 Pd   -0.00213    0.00243    0.02305
 15 Pd   -0.01902   -0.00830    0.00770
 16 Pd    0.00524    0.00365   -0.07137
 17 Pd    0.03851   -0.00679   -0.06343
 18 Pd    0.00974    0.02392   -0.04410
 19 Pd   -0.00519   -0.01631   -0.03237
 20 Pd    0.00864   -0.02543    0.02411
 21 Pd   -0.01220    0.01439    0.02171
 22 Pd   -0.00737   -0.01785    0.02939
 23 Pd    0.01246    0.01031    0.03504
 24 Au   -0.02182    0.03035    0.00641
 25 Pd   -0.01348   -0.01112    0.05046
 26 Pd    0.01211    0.01707   -0.02781
 27 Pd    0.06763   -0.00283    0.06717
 28 Au    0.00945   -0.01140    0.12194
 29 Pd    0.00921    0.01024    0.00705
 30 Au   -0.00894    0.01242    0.10803
 31 Pd   -0.03168   -0.00538   -0.00203
 32 Au    0.01060    0.03264   -0.15610
 33 Pd    0.00137   -0.00813   -0.05396
 34 Pd   -0.00458    0.00474   -0.04885
 35 Pd   -0.01584    0.00886   -0.04139
 36 Pd    0.02050    0.06021   -0.03403
 37 Pd   -0.02737    0.00036    0.04049
 38 Pd   -0.01072   -0.03018    0.00077
 39 Au   -0.02478   -0.02056   -0.07156
 40 Pd    0.00518   -0.03993   -0.06974
 41 Pd    0.06866    0.02150    0.04340
 42 Pd    0.02749    0.02816    0.05921
 43 Au    0.00681   -0.00104    0.07837
 44 Pd   -0.01229   -0.02061    0.00695
 45 Au    0.00316    0.01586    0.11202
 46 Au   -0.00292   -0.01550    0.15423
 47 Pd    0.02934    0.01903    0.00478
 48 Pd   -0.00101    0.00007   -0.05466
 49 Pd   -0.03062   -0.01496   -0.03669
 50 Au   -0.00389   -0.00939   -0.12697
 51 Pd   -0.00234    0.01391   -0.06149
 52 Pd   -0.01554    0.03411    0.04651
 53 Pd   -0.06436   -0.03139    0.01490
 54 Pd    0.01299    0.02461    0.00466
 55 Pd    0.06841    0.00379   -0.02751
 56 Au    0.05628    0.01894    0.01485
 57 Au   -0.05966   -0.04269    0.02989
 58 Pd   -0.04503    0.00619   -0.01677
 59 Au   -0.01711   -0.02046   -0.01508
 60 Pd    0.01532   -0.01968    0.00229
 61 Pd    0.02255    0.00154    0.00256
 62 Pd   -0.00125   -0.00121    0.03896
 63 Pd   -0.00985    0.01010    0.01323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706057    0.007477   10.009431    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122314    2.431005   10.013854    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.511094   -0.003985   10.023741    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958238    2.470371   10.005452    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380375    3.296180   12.295868    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941823    0.818992   12.306956    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543807    3.266126   12.274878    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117234    0.815046   12.323127    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534473    1.615226   14.619371    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.970628    4.077759   14.629994    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373536    1.644594   14.631195    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.819126    4.085280   14.610149    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189942    4.912859   16.930956    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810717    2.481195   16.936173    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.393665    4.906423   16.979364    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.973380    2.475300   16.970214    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.562091    4.907943    9.997634    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975163    7.374144    9.998583    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383348    4.918528   10.014554    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800950    7.367166   10.018261    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.204627    8.185224   12.316502    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802184    5.732764   12.305493    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387681    8.192532   12.280843    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962812    5.737363   12.288856    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.402530    6.553681   14.628746    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815569    9.020820   14.607535    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208940    6.553195   14.617838    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.605375    9.022518   14.608831    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.390769    0.011058   17.078145    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.610681    7.365493   16.962928    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.526490   -0.024516   17.051175    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792997    7.353801   16.954275    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.362840    0.003249    9.872762    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.813214    2.491405    9.981181    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.900040   -0.002356    9.984963    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.267799    2.444903   10.003780    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689291    3.265610   12.295183    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305852    0.826314   12.300898    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221664    3.297916   12.312877    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.804801    0.838698   12.286134    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224124    1.670615   14.633823    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.611286    4.083347   14.620432    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703672    1.638621   14.623490    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.109881    4.075932   14.618954    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.560028    4.937940   16.985198    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.116761    2.450500   17.073329    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.675138    4.920087   17.108137    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.257573    2.448921   16.944016    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.193968    4.909532   10.003986    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.596744    7.364565   10.004017    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.698110    4.909252    9.905301    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.137190    7.374937    9.993196    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556975    8.173716   12.284571    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130436    5.737679   12.280769    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.031989    8.185086   12.273510    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.613994    5.727197   12.301416    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.026382    6.548377   14.635362    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.463036    9.019333   14.645786    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546510    6.550541   14.622850    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.973820    9.028882   14.626337    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.687105   -0.014678   16.960340    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950899    7.365085   16.980302    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.884104    0.018445   16.989953    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.151217    7.364687   16.993219    ( 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 22:43:02  -186.744154  -2.49
iter:   2 22:45:30  -194.376560  -2.13  -2.22
iter:   3 22:47:59  -185.922943  -2.54  -1.88
iter:   4 22:50:27  -185.318242  -3.35  -2.50
iter:   5 22:52:55  -185.289153  -4.02  -2.94
iter:   6 22:55:13  -185.281382c -4.35  -3.07
iter:   7 22:57:26  -185.274838c -4.90  -3.16
iter:   8 22:59:38  -185.273337c -4.82  -3.30
iter:   9 23:01:45  -185.270984c -5.20  -3.42
iter:  10 23:03:55  -185.271901c -5.69  -3.54
iter:  11 23:06:22  -185.270357c -5.72  -3.55
iter:  12 23:08:41  -185.270223c -5.77  -3.71
iter:  13 23:11:07  -185.269521c -5.91  -3.84
iter:  14 23:13:41  -185.269944c -6.41  -3.94
iter:  15 23:16:17  -185.269142c -6.60  -4.05c
iter:  16 23:18:54  -185.269166c -6.45  -3.98
iter:  17 23:21:30  -185.268866c -6.56  -4.21c
iter:  18 23:24:06  -185.268872c -6.94  -4.27c
iter:  19 23:26:46  -185.268910c -7.44c -4.46c

Converged after 19 iterations.

Dipole moment: (-26.112526, 2.900349, -0.030481) |e|*Ang

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

Kinetic:       -334.298685
Potential:      +57.979400
External:        +0.000000
XC:             +97.363968
Entropy (-ST):   -3.553208
Local:           -4.536989
--------------------------
Free energy:   -187.045514
Extrapolated:  -185.268910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46248    1.43744
  0   478     -0.45438    1.40411
  0   479     -0.44870    1.38007
  0   480     -0.43424    1.31658

  1   477     -0.39473    1.12956
  1   478     -0.38626    1.08771
  1   479     -0.37417    1.02748
  1   480     -0.35619    0.93764


Fermi level: -0.36867

No gap

Forces in eV/Ang:
  0 Pd   -0.01269   -0.00724   -0.02494
  1 Pd    0.01167    0.01755   -0.02622
  2 Pd    0.02443   -0.00709   -0.01657
  3 Pd    0.00070    0.00301   -0.02850
  4 Pd   -0.01485   -0.04339    0.01359
  5 Pd   -0.01276   -0.00112    0.02968
  6 Pd   -0.01297   -0.00100    0.06455
  7 Pd    0.02546    0.02250    0.06385
  8 Pd    0.02962   -0.01487    0.04776
  9 Au   -0.00740   -0.00885    0.01630
 10 Pd   -0.01451   -0.01393    0.00364
 11 Pd   -0.01553   -0.01126   -0.00473
 12 Pd    0.02057    0.01148   -0.01684
 13 Pd   -0.00966   -0.01883   -0.02312
 14 Pd   -0.03038   -0.00357   -0.03179
 15 Pd   -0.00689   -0.01931    0.00017
 16 Pd   -0.00840    0.00403   -0.01406
 17 Pd   -0.01308   -0.00062   -0.01582
 18 Pd   -0.01155    0.00060   -0.03808
 19 Pd   -0.01204   -0.00157   -0.04778
 20 Pd    0.04782    0.02493    0.05500
 21 Pd    0.02543   -0.00676   -0.00153
 22 Pd   -0.01353    0.02275    0.01613
 23 Pd   -0.06128    0.00155   -0.01301
 24 Au   -0.03926   -0.01973    0.04144
 25 Pd    0.02511    0.01484    0.06065
 26 Pd    0.05122    0.00959   -0.01750
 27 Pd    0.00476    0.00602    0.04983
 28 Au    0.00126    0.00051    0.03172
 29 Pd    0.01388   -0.00111    0.00067
 30 Au    0.00123    0.01717    0.01393
 31 Pd   -0.00147    0.01257   -0.00016
 32 Au    0.00793   -0.02785   -0.07183
 33 Pd   -0.01284   -0.01734   -0.05390
 34 Pd   -0.01186   -0.01657   -0.04054
 35 Pd   -0.00011    0.00211   -0.03683
 36 Pd    0.02671    0.02428    0.03040
 37 Pd    0.00103    0.02268    0.02175
 38 Pd    0.01211   -0.02456    0.01796
 39 Au   -0.01905   -0.03124   -0.01025
 40 Pd   -0.00291   -0.02881   -0.03717
 41 Pd    0.00375    0.00553    0.00968
 42 Pd   -0.01560   -0.00639    0.02619
 43 Au    0.01347    0.03217    0.03582
 44 Pd   -0.00489   -0.00819   -0.00118
 45 Au    0.00348   -0.01614    0.05779
 46 Au    0.00048    0.02815    0.05855
 47 Pd    0.01360    0.00095   -0.00128
 48 Pd    0.01198    0.00261   -0.04385
 49 Pd    0.03298    0.01753   -0.03690
 50 Au    0.01947    0.01611   -0.05902
 51 Pd   -0.00567    0.00578   -0.01740
 52 Pd   -0.04441   -0.01629   -0.00574
 53 Pd   -0.01614   -0.00296    0.00238
 54 Pd    0.01401   -0.00349    0.01907
 55 Pd    0.05608    0.01984    0.00644
 56 Au    0.02386    0.02570   -0.01546
 57 Au   -0.00249   -0.01270    0.01627
 58 Pd   -0.04475    0.00207   -0.00181
 59 Au   -0.04339    0.01440    0.04217
 60 Pd    0.01123    0.00669   -0.00713
 61 Pd    0.00210    0.00398   -0.02583
 62 Pd   -0.00439   -0.00935   -0.02473
 63 Pd   -0.01653    0.00116   -0.00178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705435    0.007574   10.005638    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122637    2.430551   10.011346    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.511273   -0.005532   10.024376    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959972    2.470460   10.001207    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379273    3.292143   12.295433    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943461    0.817842   12.304832    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542148    3.265931   12.280100    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119394    0.817643   12.331846    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535504    1.613075   14.631303    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.968999    4.076909   14.631713    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372112    1.639540   14.633191    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.816662    4.084169   14.605627    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.190361    4.914564   16.925980    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810003    2.480830   16.931605    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.391400    4.905470   16.978102    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.972520    2.473376   16.972082    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.562698    4.907716    9.993144    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976677    7.374093    9.993539    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382845    4.919772   10.009682    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.799833    7.366068   10.013070    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209110    8.186873   12.322590    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804684    5.732431   12.305131    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386677    8.194720   12.281145    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957096    5.737548   12.287495    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.397528    6.551380   14.633109    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.819829    9.023689   14.615525    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214885    6.554642   14.614175    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.606470    9.025785   14.618383    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.391968    0.011321   17.095941    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.611271    7.365801   16.963374    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.526082   -0.023730   17.064413    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791244    7.353630   16.954237    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.363320    0.001788    9.849130    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.813098    2.491523    9.971206    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.900974   -0.004259    9.977369    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.266038    2.444901    9.998543    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691833    3.271102   12.293138    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.306330    0.828912   12.302839    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223501    3.296047   12.312759    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.801075    0.833590   12.277949    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223649    1.666265   14.627239    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.615443    4.085766   14.624154    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704847    1.639833   14.630279    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.108351    4.078534   14.630594    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.559596    4.937580   16.987076    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.116807    2.450087   17.092797    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.674087    4.922722   17.131534    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.258822    2.449369   16.943009    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.194142    4.909269    9.997331    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.596539    7.365316    9.998917    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699891    4.910092    9.886486    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.137345    7.376426    9.988373    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552328    8.173085   12.283052    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126105    5.735767   12.276126    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.033242    8.187836   12.268710    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622194    5.727721   12.297584    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.029356    6.547652   14.638720    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459909    9.019854   14.651045    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541522    6.550081   14.621802    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.968368    9.030352   14.629945    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.687955   -0.015966   16.960003    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951450    7.365045   16.979169    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.884764    0.018839   16.991142    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.150849    7.364350   16.996641    ( 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 23:30:32  -185.706123  -2.87
iter:   2 23:33:03  -186.747307  -2.85  -2.49
iter:   3 23:35:36  -185.669081  -3.09  -2.29
iter:   4 23:38:07  -185.295500  -3.94  -2.51
iter:   5 23:40:37  -185.288563c -4.73  -3.18
iter:   6 23:43:11  -185.285201c -4.95  -3.30
iter:   7 23:45:46  -185.283301c -4.97  -3.35
iter:   8 23:48:18  -185.282089c -5.40  -3.56
iter:   9 23:50:49  -185.282011c -6.03  -3.65
iter:  10 23:53:22  -185.281557c -6.00  -3.73
iter:  11 23:55:53  -185.282661c -5.72  -3.81
iter:  12 23:58:19  -185.281335c -6.24  -3.90
iter:  13 00:01:00  -185.281588c -6.59  -3.91
iter:  14 00:03:38  -185.281506c -6.84  -4.10c
iter:  15 00:06:14  -185.281412c -6.68  -4.20c
iter:  16 00:08:50  -185.281259c -7.06  -4.30c
iter:  17 00:11:23  -185.281312c -7.31  -4.42c
iter:  18 00:13:58  -185.281032c -7.26  -4.46c
iter:  19 00:16:34  -185.281271c -7.39  -4.39c
iter:  20 00:19:09  -185.281273c -7.61c -4.56c

Converged after 20 iterations.

Dipole moment: (-26.029003, 3.278642, -0.029144) |e|*Ang

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

Kinetic:       -338.087637
Potential:      +61.097172
External:        +0.000000
XC:             +98.039801
Entropy (-ST):   -3.548946
Local:           -4.556136
--------------------------
Free energy:   -187.055746
Extrapolated:  -185.281273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46524    1.43979
  0   478     -0.45664    1.40447
  0   479     -0.45143    1.38246
  0   480     -0.43662    1.31749

  1   477     -0.39482    1.11933
  1   478     -0.38870    1.08903
  1   479     -0.37648    1.02817
  1   480     -0.35756    0.93369


Fermi level: -0.37084

No gap

Forces in eV/Ang:
  0 Pd   -0.00505   -0.00294    0.01361
  1 Pd    0.01160    0.01692   -0.00214
  2 Pd    0.01925   -0.00475    0.00020
  3 Pd   -0.00423   -0.00095   -0.00804
  4 Pd   -0.00601   -0.02139   -0.01116
  5 Pd   -0.02156    0.00320    0.03004
  6 Pd   -0.00620   -0.00791    0.04218
  7 Pd    0.01151    0.01372    0.02092
  8 Pd    0.01889    0.01845    0.02934
  9 Au   -0.00892   -0.02301    0.00074
 10 Pd   -0.00788    0.00859   -0.00771
 11 Pd    0.00901   -0.00993    0.00279
 12 Pd    0.01330    0.00622   -0.01562
 13 Pd   -0.00027   -0.01810   -0.02601
 14 Pd   -0.01685   -0.00816   -0.02687
 15 Pd   -0.00573   -0.01755    0.01571
 16 Pd   -0.01169   -0.00216   -0.00201
 17 Pd   -0.01669    0.00106    0.00484
 18 Pd   -0.00280   -0.00579   -0.00629
 19 Pd   -0.00300    0.00383   -0.00393
 20 Pd    0.01987    0.01360    0.01088
 21 Pd    0.01044    0.00301   -0.01747
 22 Pd   -0.00015    0.01009    0.02837
 23 Pd   -0.02218   -0.00053   -0.01806
 24 Au    0.00848    0.01743   -0.01883
 25 Pd   -0.01960   -0.02478    0.03964
 26 Pd    0.00169   -0.00031   -0.00702
 27 Pd    0.01725   -0.01068    0.03052
 28 Au   -0.00086   -0.00123    0.00369
 29 Pd    0.00752    0.00468    0.01600
 30 Au    0.00756    0.00725    0.01367
 31 Pd    0.01572    0.01318   -0.00345
 32 Au    0.00461   -0.01383   -0.01951
 33 Pd   -0.01565   -0.02259   -0.01957
 34 Pd   -0.01228   -0.00449   -0.02254
 35 Pd    0.01149    0.00753   -0.01419
 36 Pd    0.02098    0.00024    0.03381
 37 Pd    0.00711    0.01131   -0.01331
 38 Pd    0.00145   -0.01285   -0.01519
 39 Au   -0.00362   -0.00315   -0.01765
 40 Pd   -0.00642    0.01557   -0.01351
 41 Pd   -0.02031   -0.01377   -0.00697
 42 Pd   -0.01216    0.00499    0.01088
 43 Au    0.01524   -0.00599    0.01394
 44 Pd   -0.01272   -0.01068    0.01363
 45 Au   -0.00650   -0.00147    0.03056
 46 Au    0.00701    0.00971    0.01579
 47 Pd    0.01030    0.00738    0.00073
 48 Pd    0.01700    0.00317   -0.01063
 49 Pd    0.02805    0.01283   -0.02477
 50 Au    0.00626    0.00624   -0.01886
 51 Pd   -0.00440   -0.00297   -0.02550
 52 Pd   -0.01646   -0.00870   -0.01104
 53 Pd   -0.00466   -0.00256    0.00339
 54 Pd    0.00050   -0.00686    0.03052
 55 Pd    0.01768    0.01192   -0.01330
 56 Au    0.00747    0.03788   -0.02439
 57 Au   -0.01085   -0.01421   -0.00286
 58 Pd   -0.02683    0.00710   -0.00025
 59 Au    0.00714   -0.00943    0.00063
 60 Pd    0.01440    0.01554    0.01228
 61 Pd   -0.01019    0.00204   -0.01329
 62 Pd   -0.01437   -0.00401   -0.01577
 63 Pd   -0.01548    0.00417    0.00766

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704833    0.007510   10.006296    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124052    2.432052   10.010630    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.513203   -0.006873   10.025561    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960362    2.470270    9.998710    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378214    3.288396   12.292862    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942080    0.817522   12.306311    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540870    3.264766   12.286366    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121349    0.820242   12.337588    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537470    1.614691   14.641395    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.967177    4.073979   14.632316    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370876    1.637836   14.633371    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.816865    4.082655   14.603543    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.191700    4.916057   16.921235    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809895    2.478717   16.925871    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.388779    4.903861   16.974564    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.971394    2.470327   16.975441    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.561664    4.907065    9.990761    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975709    7.374265    9.991727    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382558    4.919646   10.007326    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.799201    7.366038   10.011209    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212769    8.188947   12.325568    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806689    5.732883   12.302432    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386568    8.196686   12.284717    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952825    5.737408   12.284686    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.396932    6.552944   14.631493    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.818790    9.021511   14.623848    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216820    6.555043   14.611741    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.609323    9.026324   14.627077    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.392464    0.011273   17.105906    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.612227    7.366766   16.965745    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.527004   -0.022850   17.073715    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792486    7.354931   16.953698    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.363997   -0.000031    9.834922    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.811287    2.489024    9.964400    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.900219   -0.005443    9.971146    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.266630    2.445935    9.994823    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695276    3.273682   12.295185    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307585    0.831159   12.301115    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.224443    3.294126   12.309551    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.798839    0.830872   12.270633    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222382    1.666643   14.622860    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.615303    4.085353   14.625322    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704672    1.641612   14.635261    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.108666    4.078140   14.639118    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.557578    4.936120   16.990044    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.115754    2.450426   17.106541    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.674599    4.924609   17.145417    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.260578    2.450665   16.942450    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.196281    4.909434    9.993517    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.599201    7.366943    9.993768    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.701144    4.910863    9.874744    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136978    7.376688    9.982566    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548805    8.172229   12.280675    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123387    5.734290   12.273224    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.033644    8.189063   12.268770    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627601    5.728757   12.292783    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.031261    6.550943   14.638577    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.456655    9.019167   14.653405    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536638    6.550601   14.621322    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.967551    9.029271   14.630662    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690094   -0.014796   16.961747    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950232    7.365155   16.977470    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.883252    0.018880   16.990423    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.148999    7.364631   16.999839    ( 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 00:22:53  -185.519820  -3.13
iter:   2 00:25:28  -186.782387  -3.01  -2.62
iter:   3 00:28:03  -185.377955  -3.30  -2.26
iter:   4 00:30:38  -185.292291  -4.24  -2.85
iter:   5 00:33:15  -185.289696c -4.93  -3.33
iter:   6 00:35:50  -185.286828c -5.23  -3.42
iter:   7 00:38:26  -185.285964c -5.19  -3.53
iter:   8 00:40:56  -185.285654c -5.79  -3.72
iter:   9 00:43:23  -185.285349c -6.26  -3.77
iter:  10 00:45:37  -185.287386c -6.06  -3.84
iter:  11 00:48:02  -185.285542c -6.03  -3.73
iter:  12 00:50:29  -185.285453c -6.59  -4.04c
iter:  13 00:52:49  -185.285604c -6.95  -4.16c
iter:  14 00:54:55  -185.285407c -7.14  -4.17c
iter:  15 00:57:08  -185.285345c -7.09  -4.24c
iter:  16 00:59:24  -185.285663c -7.14  -4.32c
iter:  17 01:01:36  -185.285316c -7.21  -4.21c
iter:  18 01:03:53  -185.285305c -7.38  -4.47c
iter:  19 01:06:06  -185.285363c -7.65c -4.53c

Converged after 19 iterations.

Dipole moment: (-25.708210, 3.382543, -0.027599) |e|*Ang

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

Kinetic:       -340.788764
Potential:      +63.352229
External:        +0.000000
XC:             +98.488301
Entropy (-ST):   -3.547219
Local:           -4.563519
--------------------------
Free energy:   -187.058972
Extrapolated:  -185.285363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46814    1.44479
  0   478     -0.45801    1.40325
  0   479     -0.45388    1.38581
  0   480     -0.43840    1.31805

  1   477     -0.39550    1.11446
  1   478     -0.39057    1.09009
  1   479     -0.37818    1.02834
  1   480     -0.35856    0.93038


Fermi level: -0.37251

No gap

Forces in eV/Ang:
  0 Pd    0.00642   -0.00047    0.02513
  1 Pd    0.00832    0.00793    0.01286
  2 Pd    0.00807    0.00278    0.00751
  3 Pd   -0.01198   -0.00564    0.00651
  4 Pd    0.00203    0.00691   -0.00997
  5 Pd   -0.01530   -0.00241    0.02680
  6 Pd    0.00135   -0.00133    0.00893
  7 Pd    0.00268   -0.00530    0.01219
  8 Pd   -0.00708   -0.01334    0.01446
  9 Au    0.01670    0.01870   -0.00685
 10 Pd    0.00608    0.00928   -0.01913
 11 Pd   -0.00178    0.00839   -0.01554
 12 Pd    0.00398    0.00109   -0.00367
 13 Pd    0.00374   -0.00725   -0.01021
 14 Pd   -0.00310    0.00068   -0.02792
 15 Pd    0.00275   -0.00362    0.02053
 16 Pd   -0.00841   -0.00752    0.00777
 17 Pd   -0.00829    0.00148    0.01483
 18 Pd    0.00250   -0.00523    0.00587
 19 Pd    0.00104    0.00865    0.01593
 20 Pd    0.00031    0.00695    0.00009
 21 Pd    0.00194   -0.00406   -0.01704
 22 Pd    0.00771    0.00469    0.00170
 23 Pd    0.00453   -0.00675   -0.00317
 24 Au    0.00262   -0.02530   -0.02578
 25 Pd    0.00543    0.00330    0.00843
 26 Pd   -0.00013   -0.00933   -0.01036
 27 Pd   -0.01614   -0.00238    0.00797
 28 Au    0.00369    0.00168   -0.01051
 29 Pd    0.00397   -0.00554    0.01446
 30 Au    0.00344    0.00314    0.00242
 31 Pd    0.00854   -0.00317    0.00123
 32 Au   -0.00536   -0.00512    0.01631
 33 Pd   -0.00721   -0.00871   -0.00628
 34 Pd   -0.00192    0.00127   -0.01064
 35 Pd    0.01786    0.00687   -0.00126
 36 Pd    0.00375   -0.00648    0.02156
 37 Pd    0.00083   -0.00022   -0.01006
 38 Pd   -0.00233    0.00398   -0.02449
 39 Au    0.00626    0.00302    0.00369
 40 Pd   -0.00073   -0.00188   -0.01519
 41 Pd   -0.00772    0.00662   -0.02536
 42 Pd   -0.00875   -0.00895   -0.00315
 43 Au   -0.01145    0.00671    0.00027
 44 Pd   -0.00189   -0.00099    0.01284
 45 Au   -0.00700   -0.00107    0.01034
 46 Au   -0.00250    0.00691   -0.02144
 47 Pd   -0.00340    0.00521    0.00351
 48 Pd    0.00992    0.00079    0.00259
 49 Pd    0.01699    0.00838   -0.00778
 50 Au    0.00041   -0.00461    0.01046
 51 Pd   -0.00357   -0.00748   -0.01246
 52 Pd    0.00104    0.00225   -0.00813
 53 Pd    0.00387   -0.00358    0.00563
 54 Pd   -0.00675   -0.00168    0.00831
 55 Pd   -0.00938   -0.00005   -0.00683
 56 Au   -0.01850   -0.01644   -0.01391
 57 Au    0.02174    0.01815   -0.01795
 58 Pd    0.00633   -0.00551   -0.00264
 59 Au   -0.00839    0.01494   -0.01193
 60 Pd   -0.00312    0.01223    0.01507
 61 Pd   -0.00795   -0.00354   -0.01119
 62 Pd   -0.00383    0.00004   -0.02025
 63 Pd   -0.00694    0.00257    0.00779

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.124    61.124   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    261.165   261.165   1.1% |
Hamiltonian:                                34.895     0.179   0.0% |
 Atomic:                                     5.574     3.984   0.0% |
  XC Correction:                             1.590     1.590   0.0% |
 Calculate atomic Hamiltonians:             21.812    21.812   0.1% |
 Communicate:                                0.031     0.031   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.088     0.088   0.0% |
 XC 3D grid:                                 7.208     7.208   0.0% |
LCAO initialization:                       243.330     0.376   0.0% |
 LCAO eigensolver:                          11.126     0.005   0.0% |
  Calculate projections:                     0.170     0.170   0.0% |
  DenseAtomicCorrection:                     0.150     0.150   0.0% |
  Distribute overlap matrix:                 0.027     0.027   0.0% |
  Orbital Layouts:                           2.495     2.495   0.0% |
  Potential matrix:                          8.161     8.161   0.0% |
  Sum over cells:                            0.117     0.117   0.0% |
 LCAO to grid:                             229.717   229.717   1.0% |
 Set positions (LCAO WFS):                   2.111     0.476   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.176     1.176   0.0% |
  ST tci:                                    0.368     0.368   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                0.800     0.800   0.0% |
Redistribute:                                0.054     0.054   0.0% |
SCF-cycle:                               22307.804   788.859   3.4% ||
 Davidson:                               19106.024  3620.697  15.7% |-----|
  Apply H:                                1678.318  1649.016   7.2% |--|
   HMM T:                                   29.301    29.301   0.1% |
  Subspace diag:                          3142.914     0.038   0.0% |
   calc_h_matrix:                         2227.705   539.474   2.3% ||
    Apply H:                              1688.231  1659.170   7.2% |--|
     HMM T:                                 29.061    29.061   0.1% |
   diagonalize:                            107.013   107.013   0.5% |
   rotate_psi:                             808.158   808.158   3.5% ||
  calc. matrices:                         6973.299  3653.872  15.9% |-----|
   Apply H:                               3319.428  3261.701  14.2% |-----|
    HMM T:                                  57.727    57.727   0.3% |
  diagonalize:                            2317.640  2317.640  10.1% |---|
  rotate_psi:                             1373.156  1373.156   6.0% |-|
 Density:                                 1587.625     0.008   0.0% |
  Atomic density matrices:                   3.792     3.792   0.0% |
  Mix:                                     630.120   630.120   2.7% ||
  Multipole moments:                         0.198     0.198   0.0% |
  Pseudo density:                          953.507   953.500   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              759.265     3.308   0.0% |
  Atomic:                                   86.653    49.519   0.2% |
   XC Correction:                           37.134    37.134   0.2% |
  Calculate atomic Hamiltonians:           510.122   510.122   2.2% ||
  Communicate:                               0.610     0.610   0.0% |
  Poisson:                                   1.792     1.792   0.0% |
  XC 3D grid:                              156.780   156.780   0.7% |
 Orthonormalize:                            66.031     0.003   0.0% |
  calc_s_matrix:                            11.201    11.201   0.0% |
  inverse-cholesky:                          1.793     1.793   0.0% |
  projections:                              36.796    36.796   0.2% |
  rotate_psi_s:                             16.238    16.238   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      93.035    93.035   0.4% |
-------------------------------------------------------------------
Total:                                             23002.207 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 01:06:47 2023
