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

User:   lacmarco@node508.cluster
Date:   Mon Mar 27 13:33:46 2023
Arch:   x86_64
Pid:    33814
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: 254.35 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     Au               
                 Pd     Pd    PAu    PPd    Pd     Pd       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Pd     Au                 
                          Pd     Pd     Au     Pd           
               Pd    APd    PAu    PAu    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Au    PAu    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Au     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 Au     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 Au     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 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 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 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 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 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    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 Pd     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 Pd     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 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 Au     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 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 Pd     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 Au     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 13:42:07  -240.249165
iter:   2 13:45:17  -223.433242  -1.33  -1.20
iter:   3 13:48:28  -219.798546  -1.26  -1.27
iter:   4 13:51:38  -231.735996  -0.83  -1.32
iter:   5 13:54:44  -203.508042  -0.96  -1.39
iter:   6 13:57:49  -192.435752  -1.93  -1.75
iter:   7 14:00:54  -188.179248  -1.97  -1.81
iter:   8 14:04:07  -187.701106  -2.51  -1.85
iter:   9 14:07:19  -186.966136  -2.09  -1.93
iter:  10 14:10:34  -186.198706  -2.58  -2.04
iter:  11 14:13:48  -185.849407  -3.10  -2.12
iter:  12 14:17:03  -185.578395  -3.09  -2.21
iter:  13 14:20:17  -185.402994c -2.98  -2.31
iter:  14 14:23:29  -185.382353c -3.46  -2.51
iter:  15 14:26:42  -185.369010c -3.93  -2.60
iter:  16 14:29:53  -185.542434c -3.84  -2.71
iter:  17 14:33:08  -185.352644c -3.84  -2.53
iter:  18 14:36:17  -185.320610c -4.07  -2.81
iter:  19 14:39:33  -185.314345c -4.35  -3.04
iter:  20 14:44:10  -185.311812c -5.06  -3.18
iter:  21 14:47:30  -185.312313c -4.98  -3.25
iter:  22 14:50:56  -185.329258c -4.81  -3.30
iter:  23 14:54:21  -185.311978c -4.92  -3.11
iter:  24 14:57:44  -185.310313c -5.75  -3.47
iter:  25 15:01:05  -185.310338c -5.94  -3.60
iter:  26 15:04:32  -185.309963c -5.87  -3.68
iter:  27 15:07:59  -185.310139c -6.31  -3.78
iter:  28 15:11:21  -185.310317c -6.00  -3.83
iter:  29 15:14:41  -185.310262c -6.45  -3.79
iter:  30 15:18:00  -185.309858c -6.33  -3.86
iter:  31 15:21:24  -185.309939c -6.47  -4.08c
iter:  32 15:24:49  -185.309772c -6.60  -4.20c
iter:  33 15:28:14  -185.309857c -7.13  -4.39c
iter:  34 15:31:35  -185.309782c -7.24  -4.48c
iter:  35 15:34:59  -185.310009c -7.08  -4.51c
iter:  36 15:38:19  -185.309785c -7.17  -4.21c
iter:  37 15:41:42  -185.309809c -7.95c -4.74c

Converged after 37 iterations.

Dipole moment: (-31.062295, -2.769140, -0.018392) |e|*Ang

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

Kinetic:       -306.990968
Potential:      +35.145017
External:        +0.000000
XC:             +92.773015
Entropy (-ST):   -3.524370
Local:           -4.474688
--------------------------
Free energy:   -187.071994
Extrapolated:  -185.309809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45542    1.46146
  0   478     -0.43379    1.37225
  0   479     -0.41623    1.29425
  0   480     -0.40315    1.23347

  1   477     -0.39504    1.19478
  1   478     -0.37190    1.08141
  1   479     -0.35765    1.01035
  1   480     -0.34465    0.94540


Fermi level: -0.35558

No gap

Forces in eV/Ang:
  0 Pd   -0.00717   -0.10073   -0.17218
  1 Pd   -0.10169    0.06958   -0.08070
  2 Pd   -0.13563   -0.08279   -0.21512
  3 Au   -0.09154    0.17716   -0.46495
  4 Pd    0.09191    0.19906    0.06602
  5 Pd    0.04011    0.03071    0.18501
  6 Pd    0.04945    0.08749    0.18115
  7 Au    0.10208    0.18876    0.02220
  8 Pd    0.04818    0.03320   -0.06077
  9 Pd   -0.16014    0.09347   -0.24369
 10 Au   -0.23632   -0.02186   -0.03081
 11 Pd   -0.06978    0.24449   -0.21935
 12 Pd   -0.01928   -0.06248    0.08277
 13 Pd    0.05198   -0.03066    0.18066
 14 Au    0.01632    0.01725    0.44067
 15 Pd    0.00206   -0.05900    0.05960
 16 Pd    0.01907    0.06752   -0.02601
 17 Pd    0.04246   -0.00171    0.08616
 18 Pd    0.06919    0.15529    0.10747
 19 Pd   -0.08413   -0.06024   -0.04187
 20 Au    0.09237   -0.21338    0.01971
 21 Pd   -0.10753   -0.13091    0.03791
 22 Pd   -0.18022   -0.32335    0.05710
 23 Pd    0.17168    0.03078    0.09976
 24 Pd   -0.02728    0.08639   -0.24591
 25 Pd    0.02341   -0.13206    0.05215
 26 Pd   -0.17633    0.00015   -0.09493
 27 Pd    0.01328   -0.00657   -0.03756
 28 Pd    0.05828    0.02851    0.04766
 29 Au   -0.02282    0.03160    0.42026
 30 Pd    0.10898   -0.02090   -0.03287
 31 Pd    0.00256   -0.02155   -0.05066
 32 Au    0.11395   -0.16736   -0.46463
 33 Pd    0.20006    0.13747    0.05845
 34 Pd    0.07004   -0.06386   -0.04369
 35 Pd   -0.03106    0.11267   -0.03031
 36 Pd    0.00661    0.14311   -0.12592
 37 Au   -0.12213   -0.08940   -0.22712
 38 Pd   -0.13989    0.22545   -0.27409
 39 Pd   -0.03081   -0.04998   -0.07727
 40 Au   -0.01992   -0.11872    0.18525
 41 Au    0.07334    0.19055    0.00202
 42 Pd    0.13068    0.02305   -0.04190
 43 Pd    0.16910    0.05685   -0.04725
 44 Pd   -0.07294    0.11651   -0.08150
 45 Au    0.12583    0.15586    0.44532
 46 Pd    0.08531    0.04158    0.05007
 47 Pd   -0.14402    0.07803    0.19164
 48 Pd   -0.00363   -0.02360    0.09849
 49 Pd   -0.01871   -0.13456   -0.05785
 50 Pd   -0.08259   -0.04610   -0.01898
 51 Pd    0.06714   -0.01947   -0.03005
 52 Pd    0.01056   -0.03994    0.06257
 53 Au    0.01747    0.01008   -0.02920
 54 Pd    0.10153    0.00119    0.19473
 55 Pd   -0.08494   -0.07112   -0.09100
 56 Pd    0.13989    0.10955   -0.03823
 57 Pd    0.01836   -0.29058   -0.06674
 58 Pd    0.04822    0.06509    0.04343
 59 Pd   -0.04985   -0.33696   -0.05056
 60 Au   -0.09043   -0.17989    0.44503
 61 Pd   -0.12900   -0.00075   -0.07447
 62 Pd   -0.11805   -0.10891    0.05348
 63 Pd    0.16498    0.00157   -0.11020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701554   -0.010073    9.982782    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110867    2.464330    9.991930    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.526237   -0.008279    9.978488    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949411    2.475088    9.953505    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386520    3.296402   12.323435    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962576    0.822195   12.335334    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544745    3.285245   12.334947    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131245    0.838000   12.319053    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544619    1.641568   14.627588    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942551    4.104967   14.609296    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.353698    1.636062   14.630584    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789116    4.120069   14.611731    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212930    4.908496   16.958775    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801292    2.454306   16.968564    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378962    4.916469   16.994564    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958771    2.451472   16.956458    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541707    4.921496    9.997399    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962811    7.371945   10.008616    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384249    4.930273   10.010747    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787680    7.366092    9.995813    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.224095    8.169903   12.318803    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785341    5.720777   12.320623    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.359307    8.158905   12.322543    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975733    5.736946   12.326809    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374601    6.561632   14.609074    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798435    8.997159   14.638880    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197225    6.553008   14.624173    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634950    9.009707   14.629910    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383157    0.002851   16.955264    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.631341    7.375276   16.992524    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550698   -0.002090   16.947210    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796350    7.369961   16.945432    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.388724   -0.016736    9.953537    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.816099    2.471119   10.005845    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871747   -0.006386    9.995631    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280401    2.468639    9.996969    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702933    3.290807   12.304240    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.271295    0.810184   12.294120    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200869    3.299041   12.289423    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793012    0.814126   12.309106    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.212866    1.626377   14.652190    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.640957    4.114675   14.633867    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715340    1.640553   14.629475    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137946    4.101305   14.628940    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532507    4.926395   16.942347    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.133619    2.472958   16.995029    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710803    4.918902   16.955504    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.269105    2.465175   16.969662    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214495    4.912384   10.009849    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631751    7.358660    9.994215    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.694013    4.910134    9.998102    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127750    7.370169    9.996995    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540856    8.187246   12.323090    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.122783    5.734876   12.313912    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062540    8.191359   12.336306    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625129    5.726756   12.307733    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.066376    6.563947   14.629843    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472988    8.981306   14.626991    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544622    6.559502   14.638008    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953580    8.976668   14.628609    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.693229   -0.017989   16.995001    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.945665    7.372041   16.943051    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.852938   -0.010891   16.955846    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137534    7.372273   16.939477    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:46:36  -191.112617  -1.76
iter:   2 15:49:54  -199.288244  -1.72  -1.97
iter:   3 15:53:18  -188.939073  -2.09  -1.80
iter:   4 15:56:41  -186.218962  -2.81  -2.08
iter:   5 16:00:07  -185.660060  -3.33  -2.41
iter:   6 16:03:28  -185.568616  -3.68  -2.65
iter:   7 16:06:51  -185.541450c -3.91  -2.79
iter:   8 16:10:13  -185.519743c -4.02  -2.87
iter:   9 16:13:40  -185.511154c -4.10  -3.02
iter:  10 16:17:03  -185.510349c -4.72  -3.17
iter:  11 16:20:27  -185.510835c -5.15  -3.23
iter:  12 16:23:50  -185.507756c -5.21  -3.25
iter:  13 16:27:17  -185.506291c -5.02  -3.32
iter:  14 16:30:45  -185.506353c -5.29  -3.49
iter:  15 16:34:11  -185.505636c -5.80  -3.53
iter:  16 16:37:35  -185.505255c -5.99  -3.65
iter:  17 16:40:57  -185.505441c -5.83  -3.65
iter:  18 16:44:18  -185.504803c -5.98  -3.67
iter:  19 16:47:41  -185.504163c -6.09  -3.76
iter:  20 16:51:16  -185.504100c -6.32  -3.92
iter:  21 16:54:46  -185.504180c -6.44  -3.95
iter:  22 16:58:16  -185.504084c -6.64  -4.02c
iter:  23 17:01:45  -185.504279c -6.53  -4.10c
iter:  24 17:05:14  -185.504208c -6.79  -4.07c
iter:  25 17:08:43  -185.504230c -7.26  -4.22c
iter:  26 17:12:12  -185.504258c -7.28  -4.27c
iter:  27 17:15:43  -185.504407c -7.35  -4.32c
iter:  28 17:19:12  -185.504376c -7.40  -4.33c
iter:  29 17:22:39  -185.504438c -7.72c -4.40c

Converged after 29 iterations.

Dipole moment: (-31.302979, -0.142511, -0.023787) |e|*Ang

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

Kinetic:       -321.942611
Potential:      +48.097011
External:        +0.000000
XC:             +94.566889
Entropy (-ST):   -3.522348
Local:           -4.464553
--------------------------
Free energy:   -187.265613
Extrapolated:  -185.504438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45582    1.44583
  0   478     -0.43904    1.37616
  0   479     -0.41920    1.28800
  0   480     -0.40927    1.24185

  1   477     -0.39609    1.17889
  1   478     -0.37640    1.08219
  1   479     -0.36351    1.01790
  1   480     -0.35063    0.95354


Fermi level: -0.35993

No gap

Forces in eV/Ang:
  0 Pd    0.02293   -0.05793   -0.05162
  1 Pd   -0.04209    0.03753   -0.04022
  2 Pd   -0.02394   -0.03418   -0.05660
  3 Au    0.01104    0.00486   -0.16365
  4 Pd   -0.03621   -0.01144   -0.08312
  5 Pd    0.05071    0.02027   -0.20630
  6 Pd    0.09094    0.05208   -0.08175
  7 Au   -0.01465   -0.07559   -0.07661
  8 Pd   -0.07532    0.02073    0.10917
  9 Pd    0.02357    0.09874    0.04544
 10 Au    0.07348    0.04791    0.05677
 11 Pd   -0.06543    0.03216    0.04128
 12 Pd   -0.01841   -0.01835    0.01884
 13 Pd   -0.02109    0.01294    0.04761
 14 Au   -0.03052   -0.00751    0.14677
 15 Pd    0.02250    0.02980    0.01304
 16 Pd    0.01650    0.05073    0.02311
 17 Pd    0.00141   -0.00937    0.04402
 18 Pd    0.02712    0.07151    0.05302
 19 Pd   -0.02773   -0.02963    0.00429
 20 Au   -0.03610    0.00333   -0.09228
 21 Pd   -0.00989    0.01868   -0.04885
 22 Pd    0.03655   -0.00645   -0.03815
 23 Pd   -0.03112   -0.01354   -0.00064
 24 Pd   -0.02591   -0.05866    0.05358
 25 Pd   -0.03971    0.01550    0.02259
 26 Pd    0.00551    0.01047    0.05829
 27 Pd   -0.01150   -0.09927    0.08377
 28 Pd    0.05147   -0.00724   -0.00284
 29 Au    0.01957   -0.02206    0.17642
 30 Pd    0.02163    0.01623   -0.04340
 31 Pd   -0.01808   -0.05031   -0.04765
 32 Au   -0.02983   -0.01017   -0.20658
 33 Pd    0.01471    0.02559    0.01069
 34 Pd    0.02591   -0.04899   -0.07858
 35 Pd    0.00949    0.03891   -0.05774
 36 Pd   -0.04770    0.03310   -0.03429
 37 Au    0.01711    0.02302   -0.00986
 38 Pd    0.00080    0.00040    0.02019
 39 Pd   -0.05738    0.00422   -0.04914
 40 Au   -0.00854    0.00231   -0.01059
 41 Au    0.01765    0.00807   -0.00075
 42 Pd    0.02272   -0.02351    0.11168
 43 Pd    0.02647    0.00883    0.04529
 44 Pd    0.02122    0.05281   -0.05076
 45 Au   -0.00484   -0.00430    0.21493
 46 Pd    0.03489    0.05183    0.01143
 47 Pd   -0.00028    0.01290    0.08808
 48 Pd   -0.01702    0.05293   -0.01702
 49 Pd    0.00804   -0.05830   -0.02438
 50 Pd   -0.02902    0.00362   -0.04729
 51 Pd    0.03325   -0.02796    0.00079
 52 Pd   -0.02538   -0.05890   -0.01903
 53 Au    0.03988    0.02523   -0.05316
 54 Pd    0.02797    0.02701   -0.04462
 55 Pd    0.00049   -0.01228   -0.02545
 56 Pd   -0.02891    0.02294    0.06480
 57 Pd    0.00289   -0.02094   -0.01460
 58 Pd    0.03450   -0.04239   -0.03838
 59 Pd    0.03527   -0.03376    0.01671
 60 Au   -0.03844    0.01621    0.19171
 61 Pd   -0.01806   -0.04494   -0.02742
 62 Pd   -0.05704   -0.06792    0.03853
 63 Pd    0.03258    0.00201   -0.02933

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704126   -0.018760    9.973525    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104031    2.470038    9.985700    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520917   -0.013835    9.967853    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949028    2.478922    9.925646    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383940    3.298716   12.314845    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969295    0.825150   12.314405    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556382    3.292998   12.328639    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131396    0.832559   12.310425    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536621    1.644624   14.639346    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942384    4.118334   14.610172    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.358016    1.641311   14.636713    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780114    4.128363   14.612562    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210404    4.905183   16.962520    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799761    2.455267   16.977504    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375662    4.915900   17.019986    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961463    2.453901   16.959093    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544005    4.928723    9.999647    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963759    7.370808   10.015393    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.388721    4.941565   10.018978    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782861    7.361488    9.995549    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.221537    8.166368   12.308282    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782196    5.720571   12.315558    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360301    8.152193   12.319094    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975223    5.735915   12.328570    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371044    6.556302   14.610868    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794182    8.996557   14.642505    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.194629    6.554245   14.629301    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633838    8.997877   14.639099    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390301    0.002522   16.955806    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633229    7.373256   17.021067    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.555255   -0.000561   16.941486    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794265    7.363631   16.938879    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.387302   -0.021015    9.920620    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.821516    2.476668   10.008182    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876092   -0.013340    9.985558    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280949    2.475302    9.989602    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697429    3.297345   12.297878    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.271065    0.811254   12.288777    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.198390    3.303237   12.286760    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785677    0.813704   12.301887    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.211491    1.624464   14.654351    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.644389    4.119134   14.633816    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720425    1.638205   14.641877    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.144180    4.103393   14.633412    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533667    4.934768   16.934860    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.135363    2.475319   17.028577    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716489    4.925781   16.957774    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.266421    2.468133   16.983578    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212421    4.918193   10.009655    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632355    7.349307    9.990275    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689070    4.909713    9.992175    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132907    7.366512    9.996535    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538057    8.179564   12.321996    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.127808    5.738037   12.307105    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.067708    8.194566   12.334627    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623624    5.723999   12.303057    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065540    6.568670   14.636782    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473667    8.973489   14.624040    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549579    6.555700   14.634280    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956822    8.966484   14.629650    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.687030   -0.019387   17.025803    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.941160    7.366727   16.938446    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844037   -0.020907   16.961376    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.144413    7.372539   16.933990    ( 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 17:27:49  -187.422228  -2.29
iter:   2 17:31:15  -188.027029  -2.29  -2.20
iter:   3 17:34:38  -187.961718  -2.59  -2.17
iter:   4 17:38:06  -185.639036  -3.30  -2.14
iter:   5 17:41:36  -185.579063  -4.07  -2.83
iter:   6 17:45:06  -185.564591c -4.16  -2.99
iter:   7 17:48:34  -185.557176c -4.76  -3.08
iter:   8 17:52:01  -185.552140c -4.55  -3.20
iter:   9 17:55:21  -185.551739c -4.99  -3.37
iter:  10 17:58:46  -185.552896c -5.46  -3.45
iter:  11 18:02:13  -185.550265c -5.65  -3.42
iter:  12 18:05:41  -185.550465c -5.71  -3.56
iter:  13 18:09:05  -185.549847c -5.60  -3.69
iter:  14 18:12:30  -185.550061c -6.14  -3.79
iter:  15 18:15:54  -185.549963c -6.40  -3.89
iter:  16 18:19:18  -185.549843c -6.43  -3.86
iter:  17 18:22:44  -185.549637c -6.43  -3.94
iter:  18 18:26:07  -185.549493c -6.34  -3.98
iter:  19 18:29:31  -185.549355c -6.80  -4.22c
iter:  20 18:32:58  -185.549437c -6.96  -4.33c
iter:  21 18:36:24  -185.549389c -7.37  -4.43c
iter:  22 18:39:48  -185.549441c -7.10  -4.44c
iter:  23 18:43:17  -185.549415c -7.45c -4.43c

Converged after 23 iterations.

Dipole moment: (-30.555282, 1.300603, -0.028624) |e|*Ang

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

Kinetic:       -326.859842
Potential:      +52.099352
External:        +0.000000
XC:             +95.504130
Entropy (-ST):   -3.520625
Local:           -4.532742
--------------------------
Free energy:   -187.309727
Extrapolated:  -185.549415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45834    1.43839
  0   478     -0.44517    1.38369
  0   479     -0.42353    1.28780
  0   480     -0.41330    1.24025

  1   477     -0.40020    1.17764
  1   478     -0.38076    1.08212
  1   479     -0.36756    1.01632
  1   480     -0.35611    0.95912


Fermi level: -0.36429

No gap

Forces in eV/Ang:
  0 Pd    0.00730   -0.01258   -0.02465
  1 Pd    0.00312    0.00698   -0.01266
  2 Pd    0.01336   -0.00602   -0.04765
  3 Au    0.01133   -0.01201   -0.10135
  4 Pd   -0.04030   -0.06136   -0.04815
  5 Pd    0.00031    0.00171   -0.11461
  6 Pd    0.01571   -0.05322   -0.07491
  7 Au   -0.00147    0.00176   -0.01322
  8 Pd   -0.00686    0.01271    0.01035
  9 Pd    0.06198   -0.01945    0.07989
 10 Au   -0.01008    0.00470   -0.02729
 11 Pd   -0.00893   -0.02954    0.07745
 12 Pd   -0.00107   -0.00938    0.00213
 13 Pd   -0.00232    0.01221    0.01766
 14 Au   -0.01138   -0.01825    0.08316
 15 Pd    0.00814    0.03503    0.01110
 16 Pd    0.02047    0.00476   -0.02493
 17 Pd   -0.01075   -0.00159   -0.00665
 18 Pd   -0.01716   -0.00055   -0.01736
 19 Pd    0.00610    0.01119   -0.04316
 20 Au    0.01659    0.05000   -0.00623
 21 Pd    0.02837    0.03229    0.02406
 22 Pd    0.03135    0.06682   -0.00278
 23 Pd   -0.02390   -0.00091   -0.01099
 24 Pd    0.01708   -0.04117    0.07503
 25 Pd   -0.04432    0.03508    0.00483
 26 Pd    0.04094    0.01165    0.03946
 27 Pd   -0.01469   -0.01348    0.00345
 28 Pd    0.01382   -0.01331   -0.00033
 29 Au    0.00810   -0.01765    0.10440
 30 Pd   -0.01484    0.00106   -0.00280
 31 Pd   -0.01513   -0.01205   -0.01335
 32 Au   -0.01905    0.00658   -0.11520
 33 Pd   -0.02698   -0.02245   -0.02043
 34 Pd    0.00033   -0.01000   -0.03920
 35 Pd    0.00058   -0.01448   -0.04504
 36 Pd    0.02138   -0.03894    0.03390
 37 Au    0.01415    0.01040    0.03075
 38 Pd    0.00939   -0.05179    0.09024
 39 Pd   -0.00928   -0.00056   -0.05093
 40 Au    0.03491    0.01894   -0.01005
 41 Au   -0.01205   -0.05321    0.02976
 42 Pd   -0.02301   -0.01573    0.10019
 43 Pd   -0.03310   -0.03232    0.02209
 44 Pd    0.01849   -0.00875    0.00957
 45 Au   -0.02719   -0.00591    0.12035
 46 Pd    0.00339    0.01241    0.01181
 47 Pd    0.01591   -0.00628    0.01841
 48 Pd   -0.01176    0.03116   -0.05623
 49 Pd    0.02141    0.00184   -0.02620
 50 Pd    0.00926    0.02410   -0.05329
 51 Pd   -0.00724    0.00140   -0.03367
 52 Pd    0.01720    0.04011   -0.01765
 53 Au   -0.05216   -0.02490    0.02125
 54 Pd   -0.04641    0.02918   -0.08625
 55 Pd    0.02965    0.03840    0.03040
 56 Pd   -0.04400   -0.01950    0.02683
 57 Pd    0.01065    0.06451   -0.02164
 58 Pd   -0.02132   -0.01891   -0.05619
 59 Pd    0.03898    0.07956    0.02457
 60 Au   -0.01402    0.02109    0.08712
 61 Pd    0.02978   -0.01346    0.01555
 62 Pd    0.00039   -0.00210    0.01186
 63 Pd   -0.01546   -0.00556    0.01330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706085   -0.024962    9.964681    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100741    2.473968    9.980658    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519308   -0.017706    9.954813    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949527    2.480559    9.895775    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378230    3.293079   12.305410    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972391    0.826865   12.292042    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.563657    3.289498   12.317535    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132292    0.832593   12.305411    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533010    1.647942   14.644794    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949349    4.121823   14.619197    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.355890    1.643808   14.634992    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774615    4.129990   14.621478    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209065    4.901931   16.965136    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799365    2.457039   16.985333    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.372940    4.913302   17.046106    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963680    2.459151   16.962290    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547965    4.932919    9.996779    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963062    7.370122   10.018008    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.388787    4.947513   10.020884    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.780960    7.360627    9.988983    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.223794    8.169791   12.303476    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783828    5.723668   12.317318    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363235    8.155596   12.317933    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973433    5.735697   12.328744    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371755    6.549333   14.619553    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.786553    8.999876   14.645138    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197533    6.556363   14.635865    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631482    8.991274   14.642810    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395636    0.000822   16.956459    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634871    7.370316   17.051176    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556084   -0.000024   16.938508    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791356    7.359238   16.933919    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.385244   -0.023486    9.886829    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.821915    2.477114   10.006841    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878562   -0.018123    9.975671    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280929    2.477047    9.980099    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698322    3.295932   12.298831    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.271708    0.812216   12.288657    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.197299    3.299947   12.295531    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781181    0.812949   12.291140    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.215629    1.625149   14.655687    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.644803    4.115393   14.637977    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720542    1.635317   14.660333    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143730    4.100275   14.637776    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535965    4.938025   16.932423    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.133531    2.477011   17.063140    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720069    4.930646   16.960828    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.266121    2.469215   16.993579    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209924    4.924593   10.002722    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635394    7.344513    9.984471    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687579    4.912445    9.982200    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134608    7.365072    9.991339    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539470    8.181744   12.319737    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.122670    5.735901   12.307102    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.064287    8.199919   12.323896    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626310    5.727558   12.304539    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060488    6.568919   14.642870    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475611    8.976469   14.619173    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549038    6.552226   14.625402    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963038    8.970164   14.632978    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.681711   -0.018825   17.054638    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942236    7.362749   16.938050    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.839387   -0.026249   16.965754    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.146640    7.371882   16.932568    ( 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 18:48:09  -186.560027  -2.49
iter:   2 18:51:34  -186.684150  -2.52  -2.28
iter:   3 18:54:56  -186.851832c -2.92  -2.36
iter:   4 18:58:19  -185.599483  -3.59  -2.26
iter:   5 19:01:43  -185.589742  -4.43  -3.05
iter:   6 19:05:07  -185.582886c -4.43  -3.13
iter:   7 19:08:31  -185.578640c -4.88  -3.28
iter:   8 19:12:01  -185.578187c -5.16  -3.43
iter:   9 19:15:24  -185.577702c -5.64  -3.51
iter:  10 19:18:49  -185.580846c -5.44  -3.59
iter:  11 19:22:15  -185.577745c -5.59  -3.46
iter:  12 19:25:41  -185.577360c -6.02  -3.70
iter:  13 19:29:02  -185.576856c -6.31  -3.92
iter:  14 19:32:31  -185.576939c -6.59  -3.95
iter:  15 19:35:57  -185.576727c -6.66  -4.05c
iter:  16 19:39:24  -185.576641c -6.61  -4.07c
iter:  17 19:42:48  -185.576536c -6.75  -4.09c
iter:  18 19:46:14  -185.576553c -6.80  -4.17c
iter:  19 19:49:36  -185.576459c -7.15  -4.36c
iter:  20 19:53:01  -185.576551c -6.98  -4.46c
iter:  21 19:56:22  -185.576510c -7.53c -4.58c

Converged after 21 iterations.

Dipole moment: (-29.856443, 2.719283, -0.030922) |e|*Ang

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

Kinetic:       -333.577455
Potential:      +57.660609
External:        +0.000000
XC:             +96.645278
Entropy (-ST):   -3.515200
Local:           -4.547342
--------------------------
Free energy:   -187.334110
Extrapolated:  -185.576510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46206    1.43649
  0   478     -0.45035    1.38792
  0   479     -0.42831    1.29051
  0   480     -0.41648    1.23548

  1   477     -0.40385    1.17499
  1   478     -0.38464    1.08058
  1   479     -0.37035    1.00934
  1   480     -0.36074    0.96131


Fermi level: -0.36848

No gap

Forces in eV/Ang:
  0 Pd   -0.00685    0.02580    0.00032
  1 Pd    0.01775   -0.00831   -0.00764
  2 Pd    0.02009    0.01305   -0.03947
  3 Au    0.00300   -0.01713   -0.05396
  4 Pd   -0.00815   -0.02087   -0.01405
  5 Pd   -0.02102   -0.00891   -0.04948
  6 Pd   -0.01496   -0.04121   -0.02434
  7 Au   -0.00157    0.02324    0.02090
  8 Pd    0.00696    0.00805   -0.02229
  9 Pd    0.01847   -0.05540    0.02416
 10 Au   -0.01372   -0.03986   -0.04888
 11 Pd    0.01848   -0.04585    0.05213
 12 Pd    0.00816    0.00647    0.01281
 13 Pd    0.00657   -0.00946   -0.00935
 14 Au    0.01719   -0.00681    0.04652
 15 Pd   -0.01407   -0.00366    0.00901
 16 Pd   -0.00381   -0.01659   -0.02279
 17 Pd   -0.00812    0.00846   -0.02598
 18 Pd   -0.01576   -0.03398   -0.02714
 19 Pd    0.02588    0.02207   -0.02955
 20 Au   -0.00155    0.04219    0.01870
 21 Pd    0.03134    0.00549    0.04020
 22 Pd    0.02505    0.04120    0.01834
 23 Pd   -0.00574   -0.00298    0.01074
 24 Pd    0.01374    0.00046    0.03055
 25 Pd   -0.00936    0.02724    0.00539
 26 Pd    0.04195    0.01175    0.02314
 27 Pd   -0.00532    0.03253   -0.01664
 28 Pd   -0.02235   -0.00602   -0.01666
 29 Au   -0.00996    0.00557    0.02235
 30 Pd   -0.02392   -0.00447    0.01149
 31 Pd    0.00371    0.01539    0.01995
 32 Au    0.00127    0.01498   -0.04834
 33 Pd   -0.01636   -0.02046   -0.02663
 34 Pd   -0.00915    0.01831   -0.01174
 35 Pd   -0.01012   -0.02085    0.00693
 36 Pd    0.01689   -0.04580    0.02920
 37 Au    0.01970    0.01851   -0.00189
 38 Pd    0.00618   -0.01233    0.02441
 39 Pd    0.01228   -0.00875   -0.04357
 40 Au   -0.01998    0.00515    0.01448
 41 Au   -0.01325   -0.02798    0.02325
 42 Pd    0.00957   -0.00378    0.06894
 43 Pd   -0.01670   -0.05610    0.01555
 44 Pd   -0.00341   -0.03066    0.02752
 45 Au   -0.00721   -0.00585    0.02624
 46 Pd   -0.01330   -0.01987    0.01790
 47 Pd    0.01092   -0.01117    0.01489
 48 Pd   -0.00180   -0.01609   -0.00382
 49 Pd    0.00885    0.02843   -0.02538
 50 Pd    0.01997    0.00850   -0.01399
 51 Pd   -0.01656    0.00767   -0.02313
 52 Pd   -0.00002    0.03710   -0.01295
 53 Au   -0.03522   -0.01820    0.00521
 54 Pd   -0.01917    0.01978   -0.06090
 55 Pd    0.00210    0.00254    0.02374
 56 Pd   -0.02645    0.00138    0.00727
 57 Pd   -0.00399    0.05278   -0.03081
 58 Pd   -0.03010    0.02077   -0.02375
 59 Pd    0.01249    0.05351    0.04005
 60 Au    0.01043    0.00660    0.02333
 61 Pd    0.02358    0.00996    0.01276
 62 Pd    0.03076    0.02962   -0.00523
 63 Pd   -0.01931   -0.00495    0.00461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706117   -0.024747    9.960365    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100866    2.475059    9.976856    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520464   -0.018073    9.943377    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949872    2.479546    9.874114    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375275    3.289564   12.299323    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971639    0.826679   12.275157    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565888    3.284626   12.310251    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132429    0.834957   12.305347    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531408    1.650615   14.645435    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953363    4.117767   14.624641    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.354124    1.639753   14.628871    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773885    4.125914   14.630997    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209341    4.901292   16.968571    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799943    2.456242   16.988041    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.374087    4.911614   17.065241    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962756    2.460288   16.965011    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548858    4.933213    9.993304    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961996    7.370934   10.016497    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387634    4.946725   10.019411    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.783076    7.362500    9.983086    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.223593    8.175617   12.302693    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787894    5.724950   12.322440    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367551    8.160391   12.319614    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972292    5.735011   12.330886    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373053    6.546702   14.626063    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782512    9.004286   14.647427    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203472    6.558841   14.641790    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629936    8.991766   14.643314    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395316   -0.000478   16.954362    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634199    7.370038   17.068384    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553984   -0.000225   16.938137    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790761    7.358992   16.934121    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.384780   -0.023065    9.863928    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.821137    2.475700   10.003277    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878885   -0.018231    9.969334    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279537    2.476096    9.977219    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699708    3.290645   12.301658    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.274517    0.815269   12.286821    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.197201    3.298675   12.300090    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780212    0.811342   12.280593    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213297    1.625457   14.658836    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.643857    4.111757   14.642291    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.723317    1.633600   14.677369    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.142863    4.091954   14.642007    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536162    4.936387   16.934038    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.132635    2.477286   17.083115    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720368    4.930498   16.964717    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.266836    2.468619   17.001486    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208612    4.925009   10.000690    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637483    7.345229    9.978475    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688897    4.914140    9.976515    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133864    7.364989    9.986656    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539144    8.185798   12.317166    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.117577    5.733519   12.306234    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062060    8.204754   12.312461    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626760    5.727993   12.307126    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055479    6.570417   14.646869    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475647    8.982642   14.612815    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545746    6.553670   14.619132    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966948    8.975988   14.639744    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.680477   -0.018290   17.072261    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.944700    7.362067   16.938653    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.840601   -0.025603   16.967331    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.146138    7.371077   16.931500    ( 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 20:01:18  -186.139206  -2.73
iter:   2 20:04:47  -185.865439  -2.81  -2.43
iter:   3 20:08:14  -185.777327c -3.62  -2.68
iter:   4 20:11:39  -185.611767c -4.15  -2.65
iter:   5 20:15:08  -185.595436c -4.78  -3.03
iter:   6 20:18:31  -185.589904c -4.68  -3.26
iter:   7 20:22:00  -185.588666c -5.01  -3.43
iter:   8 20:25:18  -185.587929c -5.48  -3.56
iter:   9 20:28:44  -185.588271c -5.92  -3.62
iter:  10 20:32:09  -185.591307c -5.61  -3.67
iter:  11 20:35:36  -185.587795c -5.65  -3.45
iter:  12 20:38:55  -185.587506c -6.11  -3.83
iter:  13 20:42:13  -185.587612c -6.60  -4.00c
iter:  14 20:45:32  -185.587429c -6.76  -4.06c
iter:  15 20:48:57  -185.587511c -6.39  -4.14c
iter:  16 20:52:17  -185.587476c -6.72  -4.23c
iter:  17 20:55:38  -185.587294c -6.98  -4.08c
iter:  18 20:58:57  -185.587238c -7.27  -4.41c
iter:  19 21:02:17  -185.587258c -7.46c -4.52c

Converged after 19 iterations.

Dipole moment: (-29.086003, 3.109861, -0.031378) |e|*Ang

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

Kinetic:       -338.770916
Potential:      +62.007523
External:        +0.000000
XC:             +97.487858
Entropy (-ST):   -3.510783
Local:           -4.556331
--------------------------
Free energy:   -187.342649
Extrapolated:  -185.587258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46618    1.44034
  0   478     -0.45393    1.38970
  0   479     -0.43180    1.29202
  0   480     -0.41915    1.23316

  1   477     -0.40673    1.17362
  1   478     -0.38759    1.07955
  1   479     -0.37260    1.00478
  1   480     -0.36397    0.96165


Fermi level: -0.37165

No gap

Forces in eV/Ang:
  0 Pd   -0.00352    0.02780    0.01050
  1 Pd    0.01329   -0.01257   -0.00380
  2 Pd    0.00604    0.01890   -0.01919
  3 Au    0.00006   -0.00447   -0.01147
  4 Pd    0.00922    0.00668    0.00006
  5 Pd   -0.01177   -0.00164   -0.02344
  6 Pd   -0.01089   -0.00373   -0.00473
  7 Au    0.00012    0.01530    0.01375
  8 Pd    0.02002   -0.00729   -0.01649
  9 Pd   -0.00135   -0.02533   -0.00057
 10 Au   -0.02473   -0.02499   -0.04169
 11 Pd    0.00463   -0.01797    0.01945
 12 Pd    0.00896    0.01549    0.02105
 13 Pd   -0.01053   -0.01856   -0.01010
 14 Au    0.01041    0.00225    0.00433
 15 Pd   -0.00619   -0.02313   -0.00596
 16 Pd   -0.00495   -0.01716   -0.00770
 17 Pd    0.00779    0.00431   -0.00855
 18 Pd   -0.00665   -0.02015   -0.00623
 19 Pd    0.01462    0.00635    0.00258
 20 Au    0.00034    0.00070    0.01070
 21 Pd    0.00313   -0.00078    0.02765
 22 Pd   -0.00935   -0.00291    0.01352
 23 Pd    0.00938    0.00814    0.01082
 24 Pd    0.00425    0.00286    0.00299
 25 Pd    0.01383    0.00352    0.01574
 26 Pd    0.01355    0.00973    0.00814
 27 Pd   -0.00342    0.02987   -0.02427
 28 Pd   -0.02392   -0.00327   -0.01838
 29 Au   -0.00477    0.01523   -0.02200
 30 Pd   -0.01891   -0.00140    0.01471
 31 Pd    0.00786    0.01973    0.02970
 32 Au    0.01317    0.01345   -0.01055
 33 Pd   -0.00914   -0.00652   -0.02465
 34 Pd   -0.00828    0.01883   -0.00356
 35 Pd   -0.00410   -0.00264    0.01599
 36 Pd    0.00400   -0.01094    0.02050
 37 Au   -0.00339   -0.00062    0.02989
 38 Pd   -0.00378   -0.00025   -0.00304
 39 Pd    0.01925    0.00161   -0.03307
 40 Au    0.00066   -0.00345   -0.01492
 41 Au   -0.00023   -0.01183    0.00877
 42 Pd   -0.00678   -0.00239    0.02763
 43 Pd   -0.00193   -0.01061    0.00394
 44 Pd   -0.00055   -0.01479    0.01164
 45 Au    0.00844   -0.00870   -0.01383
 46 Pd   -0.01361   -0.01925    0.01248
 47 Pd    0.00426   -0.00893    0.01581
 48 Pd    0.00491   -0.02245    0.02374
 49 Pd   -0.00815    0.01998   -0.00668
 50 Pd    0.00579   -0.00952    0.01075
 51 Pd   -0.00822    0.00872   -0.01463
 52 Pd    0.01472    0.01359   -0.00673
 53 Au   -0.00619   -0.00836    0.01416
 54 Pd   -0.00784    0.00033   -0.02649
 55 Pd   -0.00933   -0.00157    0.00616
 56 Pd    0.00461    0.00786   -0.01095
 57 Pd   -0.00787    0.00170   -0.01913
 58 Pd   -0.01900    0.01402    0.00922
 59 Pd   -0.00989    0.02289    0.00988
 60 Au    0.02295   -0.00561   -0.00055
 61 Pd    0.00235    0.00145    0.00464
 62 Pd    0.01950    0.01703   -0.00110
 63 Pd   -0.00975    0.00489   -0.01159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705873   -0.021638    9.960561    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102303    2.473929    9.975435    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.521334   -0.015993    9.938538    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.950085    2.478755    9.867657    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375511    3.289453   12.297526    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970383    0.826585   12.267442    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565580    3.283494   12.307527    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132328    0.836692   12.306466    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533092    1.650324   14.644298    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954309    4.114507   14.626169    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.351262    1.636298   14.622907    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773865    4.123022   14.635678    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210386    4.902992   16.971915    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798533    2.453916   16.987572    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375322    4.911491   17.070194    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962016    2.457921   16.964826    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548574    4.931459    9.991835    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962761    7.371539   10.015434    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.386713    4.944519   10.018665    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785118    7.363459    9.982315    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.223384    8.176941   12.303225    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789028    5.725359   12.326508    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367513    8.161116   12.321298    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972925    5.735818   12.332530    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373691    6.546025   14.628257    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783130    9.005740   14.649958    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206408    6.560598   14.644390    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629106    8.994856   14.640956    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392649   -0.001217   16.951663    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633665    7.371680   17.069998    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551317   -0.000309   16.939621    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791465    7.361041   16.937525    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.386047   -0.021300    9.857021    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.819799    2.474702    9.999558    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878061   -0.016245    9.967138    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.278869    2.475798    9.978182    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700181    3.288440   12.304633    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.274762    0.815922   12.290404    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196788    3.298173   12.301029    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.782044    0.811323   12.274150    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213078    1.625194   14.657305    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.643731    4.109462   14.644219    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.722954    1.632779   14.684866    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.142490    4.089166   14.643625    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536370    4.934563   16.935470    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.133379    2.476137   17.086546    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718939    4.928451   16.967048    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267591    2.467440   17.005434    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208849    4.922750   10.002985    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636945    7.347495    9.976383    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689696    4.913349    9.976395    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132894    7.365887    9.983920    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540831    8.187927   12.315670    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.116034    5.732151   12.307589    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060695    8.205899   12.306524    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625798    5.727947   12.308291    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054820    6.571715   14.646723    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474716    8.984053   14.609182    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542955    6.555283   14.618757    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966762    8.979999   14.642334    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.682867   -0.018663   17.076687    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.945424    7.361763   16.939222    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.842888   -0.023812   16.967760    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.144952    7.371553   16.929733    ( 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 21:07:06  -185.696485  -3.38
iter:   2 21:10:25  -185.677480  -3.53  -2.82
iter:   3 21:13:41  -185.707336c -4.00  -2.91
iter:   4 21:16:58  -185.594721c -4.51  -2.77
iter:   5 21:20:16  -185.592349c -5.37  -3.42
iter:   6 21:23:26  -185.591274c -5.39  -3.60
iter:   7 21:26:47  -185.590829c -5.60  -3.74
iter:   8 21:30:09  -185.590715c -6.10  -3.87
iter:   9 21:33:31  -185.590906c -6.44  -3.96
iter:  10 21:36:55  -185.590941c -6.39  -3.94
iter:  11 21:40:25  -185.590684c -6.37  -3.92
iter:  12 21:43:40  -185.590627c -6.73  -4.20c
iter:  13 21:47:02  -185.590629c -7.29  -4.31c
iter:  14 21:50:22  -185.590604c -7.39  -4.36c
iter:  15 21:53:41  -185.590609c -7.11  -4.45c
iter:  16 21:57:00  -185.590559c -7.25  -4.38c
iter:  17 22:00:16  -185.590539c -7.63c -4.44c

Converged after 17 iterations.

Dipole moment: (-29.211998, 2.791520, -0.030743) |e|*Ang

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

Kinetic:       -339.698237
Potential:      +62.740670
External:        +0.000000
XC:             +97.682612
Entropy (-ST):   -3.509468
Local:           -4.560850
--------------------------
Free energy:   -187.345273
Extrapolated:  -185.590539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46748    1.44406
  0   478     -0.45449    1.39044
  0   479     -0.43226    1.29237
  0   480     -0.41928    1.23196

  1   477     -0.40694    1.17284
  1   478     -0.38798    1.07963
  1   479     -0.37277    1.00372
  1   480     -0.36427    0.96125


Fermi level: -0.37202

No gap

Forces in eV/Ang:
  0 Pd   -0.00484    0.01560    0.02539
  1 Pd    0.00473   -0.00720    0.00093
  2 Pd    0.00035    0.00842   -0.00189
  3 Au    0.00175    0.00373   -0.00300
  4 Pd    0.00917    0.01054    0.00457
  5 Pd   -0.00040    0.00027   -0.01233
  6 Pd    0.00002    0.01376    0.00797
  7 Au   -0.00467   -0.00343    0.01213
  8 Pd    0.00266   -0.00632   -0.01616
  9 Pd   -0.01078    0.00123   -0.01136
 10 Au    0.00790   -0.00563   -0.02906
 11 Pd    0.00552   -0.00449    0.00586
 12 Pd    0.00558    0.00829    0.00970
 13 Pd   -0.01035   -0.01414   -0.02524
 14 Au    0.00415   -0.00135   -0.01273
 15 Pd    0.00389   -0.01373   -0.01275
 16 Pd   -0.00413   -0.00427    0.00779
 17 Pd    0.00985    0.00254    0.00453
 18 Pd   -0.00097   -0.00358    0.00720
 19 Pd    0.00317   -0.00045    0.02005
 20 Au   -0.00635   -0.00307   -0.00142
 21 Pd   -0.00795   -0.00443    0.01257
 22 Pd   -0.00731   -0.00617    0.00821
 23 Pd    0.00202    0.00243    0.00285
 24 Pd   -0.00049    0.01024    0.00372
 25 Pd    0.00784   -0.01058    0.00313
 26 Pd   -0.00553   -0.00469    0.00408
 27 Pd   -0.00146    0.00913   -0.02630
 28 Pd   -0.00728   -0.00161   -0.02091
 29 Au    0.00554    0.00673   -0.03067
 30 Pd   -0.00588    0.00036    0.01364
 31 Pd    0.00306    0.00558    0.02097
 32 Au    0.00525    0.00342   -0.00805
 33 Pd   -0.00582    0.00429   -0.01890
 34 Pd    0.00585    0.00930    0.00514
 35 Pd    0.00298   -0.00167    0.02540
 36 Pd   -0.00133    0.00294    0.00889
 37 Au    0.00613   -0.00610    0.00241
 38 Pd   -0.00903    0.00389   -0.00996
 39 Pd    0.00191    0.00223   -0.01342
 40 Au   -0.01938    0.00245    0.00757
 41 Au   -0.00383    0.00845    0.01101
 42 Pd    0.00126   -0.00166   -0.00088
 43 Pd    0.00551    0.00797    0.00335
 44 Pd   -0.00025   -0.00762   -0.00066
 45 Au    0.00866    0.00094   -0.01618
 46 Pd   -0.00671   -0.00814    0.00262
 47 Pd   -0.00446   -0.00846    0.00557
 48 Pd    0.00414   -0.00770    0.02645
 49 Pd   -0.00880    0.00984    0.00223
 50 Pd    0.00056   -0.00581    0.02399
 51 Pd   -0.00096    0.00091    0.00207
 52 Pd    0.00083   -0.00877   -0.01087
 53 Au    0.00832    0.00877   -0.00670
 54 Pd    0.00636   -0.00659   -0.00714
 55 Pd   -0.00294   -0.00078    0.00169
 56 Pd    0.00442    0.00082   -0.01343
 57 Pd   -0.00553   -0.00571   -0.01302
 58 Pd    0.00478    0.00350    0.01997
 59 Pd   -0.00667   -0.01279    0.00793
 60 Au    0.00565   -0.00773   -0.00029
 61 Pd   -0.00373    0.00145   -0.00450
 62 Pd    0.00790    0.00821   -0.01017
 63 Pd   -0.00736    0.00627   -0.01461

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    63.788    63.788   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    332.150   332.150   1.1% |
Hamiltonian:                                34.994     0.168   0.0% |
 Atomic:                                     4.380     1.942   0.0% |
  XC Correction:                             2.438     2.438   0.0% |
 Calculate atomic Hamiltonians:             23.139    23.139   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.132     0.132   0.0% |
 XC 3D grid:                                 7.172     7.172   0.0% |
LCAO initialization:                       276.096     0.471   0.0% |
 LCAO eigensolver:                          12.631     0.005   0.0% |
  Calculate projections:                     0.220     0.220   0.0% |
  DenseAtomicCorrection:                     0.192     0.192   0.0% |
  Distribute overlap matrix:                 0.022     0.022   0.0% |
  Orbital Layouts:                           2.357     2.357   0.0% |
  Potential matrix:                          9.735     9.735   0.0% |
  Sum over cells:                            0.100     0.100   0.0% |
 LCAO to grid:                             259.774   259.774   0.9% |
 Set positions (LCAO WFS):                   3.219     0.719   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.833     1.833   0.0% |
  ST tci:                                    0.544     0.544   0.0% |
  mktci:                                     0.119     0.119   0.0% |
PWDescriptor:                                0.881     0.881   0.0% |
Redistribute:                                0.076     0.076   0.0% |
SCF-cycle:                               29618.162  1244.225   4.1% |-|
 Davidson:                               25677.659  5702.428  18.7% |------|
  Apply H:                                1764.182  1729.670   5.7% |-|
   HMM T:                                   34.512    34.512   0.1% |
  Subspace diag:                          4021.026     0.046   0.0% |
   calc_h_matrix:                         2562.084   813.839   2.7% ||
    Apply H:                              1748.244  1713.470   5.6% |-|
     HMM T:                                 34.775    34.775   0.1% |
   diagonalize:                            119.634   119.634   0.4% |
   rotate_psi:                            1339.263  1339.263   4.4% |-|
  calc. matrices:                         8823.981  5279.149  17.3% |------|
   Apply H:                               3544.831  3475.156  11.4% |----|
    HMM T:                                  69.675    69.675   0.2% |
  diagonalize:                            2615.120  2615.120   8.6% |--|
  rotate_psi:                             2750.922  2750.922   9.0% |---|
 Density:                                 1714.355     0.010   0.0% |
  Atomic density matrices:                   3.891     3.891   0.0% |
  Mix:                                     687.389   687.389   2.3% ||
  Multipole moments:                         0.232     0.232   0.0% |
  Pseudo density:                         1022.833  1022.823   3.4% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              880.300     3.589   0.0% |
  Atomic:                                  145.378    94.021   0.3% |
   XC Correction:                           51.358    51.358   0.2% |
  Calculate atomic Hamiltonians:           562.271   562.271   1.8% ||
  Communicate:                               0.625     0.625   0.0% |
  Poisson:                                   2.202     2.202   0.0% |
  XC 3D grid:                              166.235   166.235   0.5% |
 Orthonormalize:                           101.624     0.003   0.0% |
  calc_s_matrix:                            16.783    16.783   0.1% |
  inverse-cholesky:                          1.442     1.442   0.0% |
  projections:                              55.362    55.362   0.2% |
  rotate_psi_s:                             28.033    28.033   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     119.324   119.324   0.4% |
-------------------------------------------------------------------
Total:                                             30445.473 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 22:01:11 2023
