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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 18:11:30 2023
Arch:   x86_64
Pid:    90968
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: 254.38 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     Au    APd    APd    Pd     Au       
                                                            
            Pd     Pd    PPd    APd    Pd     Pd            
       Pd     Au    PAu    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    APd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    APd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 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 Au    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 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    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 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    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 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 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    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 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 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 18:19:46  -240.490375
iter:   2 18:22:33  -224.416846  -1.31  -1.20
iter:   3 18:25:12  -239.743091  -1.30  -1.26
iter:   4 18:27:55  -210.214211  -1.13  -1.24
iter:   5 18:30:41  -200.887802  -0.80  -1.40
iter:   6 18:33:24  -192.914253  -1.86  -1.72
iter:   7 18:36:07  -188.486877  -2.08  -1.79
iter:   8 18:38:50  -187.229874  -2.37  -1.85
iter:   9 18:41:35  -188.673199  -2.03  -1.93
iter:  10 18:44:20  -186.445214  -2.61  -1.98
iter:  11 18:47:06  -185.875942  -3.03  -2.05
iter:  12 18:49:51  -185.757497  -3.17  -2.15
iter:  13 18:52:37  -185.589624c -3.07  -2.22
iter:  14 18:55:21  -185.519648c -3.28  -2.40
iter:  15 18:58:07  -185.556692c -3.52  -2.50
iter:  16 19:00:54  -185.665519c -3.63  -2.55
iter:  17 19:03:40  -185.382847c -3.59  -2.49
iter:  18 19:06:20  -185.357900c -3.83  -2.80
iter:  19 19:08:58  -185.345331c -4.10  -2.97
iter:  20 19:11:39  -185.339713c -4.69  -3.07
iter:  21 19:14:21  -185.339644c -4.74  -3.18
iter:  22 19:17:02  -185.361314c -4.75  -3.19
iter:  23 19:20:01  -185.335456c -4.97  -3.04
iter:  24 19:22:43  -185.335020c -5.40  -3.36
iter:  25 19:25:28  -185.334689c -5.62  -3.38
iter:  26 19:28:11  -185.335102c -5.65  -3.45
iter:  27 19:30:54  -185.334512c -5.75  -3.53
iter:  28 19:33:41  -185.336515c -5.75  -3.59
iter:  29 19:36:27  -185.334620c -5.99  -3.54
iter:  30 19:39:24  -185.334466c -6.32  -3.67
iter:  31 19:42:13  -185.334599c -6.06  -3.74
iter:  32 19:44:59  -185.334815c -6.16  -3.84
iter:  33 19:47:45  -185.334569c -6.69  -3.91
iter:  34 19:50:30  -185.334792c -6.75  -3.96
iter:  35 19:53:16  -185.334482c -6.76  -3.97
iter:  36 19:56:08  -185.334396c -6.72  -4.02c
iter:  37 19:58:54  -185.334339c -7.02  -4.18c
iter:  38 20:01:40  -185.334330c -7.46c -4.24c

Converged after 38 iterations.

Dipole moment: (-28.435151, 3.818924, -0.006497) |e|*Ang

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

Kinetic:       -310.459250
Potential:      +37.636692
External:        +0.000000
XC:             +93.729395
Entropy (-ST):   -3.552923
Local:           -4.464706
--------------------------
Free energy:   -187.110791
Extrapolated:  -185.334330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45911    1.48761
  0   478     -0.43624    1.39576
  0   479     -0.41404    1.29823
  0   480     -0.40104    1.23795

  1   477     -0.38471    1.15957
  1   478     -0.37495    1.11170
  1   479     -0.35270    1.00089
  1   480     -0.34349    0.95486


Fermi level: -0.35252

No gap

Forces in eV/Ang:
  0 Pd    0.01720    0.02113    0.13945
  1 Pd   -0.05480   -0.10593    0.05454
  2 Pd   -0.06627   -0.12009    0.10535
  3 Au    0.00870    0.01026   -0.41386
  4 Pd   -0.00045   -0.11593    0.19637
  5 Pd    0.00202   -0.09417    0.18047
  6 Pd   -0.08711    0.05753    0.22446
  7 Pd   -0.00047    0.08443   -0.07220
  8 Pd    0.11764    0.23564   -0.27502
  9 Pd    0.01206   -0.19180   -0.19631
 10 Pd   -0.05982    0.16296   -0.10403
 11 Pd   -0.08535   -0.22702    0.10063
 12 Pd   -0.12695   -0.06913    0.02052
 13 Pd   -0.03054   -0.00736   -0.11385
 14 Pd    0.14024   -0.07628    0.03249
 15 Pd    0.13347   -0.01904   -0.09568
 16 Pd    0.04555    0.09122    0.06207
 17 Pd   -0.02427   -0.00831    0.10383
 18 Pd   -0.13237    0.05361   -0.07326
 19 Pd   -0.04586    0.19977   -0.04632
 20 Pd    0.17023    0.15378   -0.10469
 21 Au   -0.05172    0.01964   -0.00879
 22 Pd   -0.09470    0.16099   -0.40834
 23 Pd   -0.26438   -0.03481   -0.08828
 24 Au   -0.07999   -0.37383    0.16483
 25 Au    0.32762    0.05006   -0.45228
 26 Pd    0.14191   -0.07663   -0.05724
 27 Pd    0.12931    0.08569   -0.35345
 28 Pd    0.09988    0.15650    0.04474
 29 Au    0.08967   -0.16133    0.48559
 30 Au    0.21827    0.23681    0.65733
 31 Pd   -0.04211   -0.28059    0.25172
 32 Pd    0.06431   -0.11737    0.10549
 33 Pd    0.04969   -0.12144    0.03347
 34 Pd   -0.01084    0.01020    0.15077
 35 Pd    0.00401   -0.20163    0.05753
 36 Pd    0.10101   -0.18617    0.06573
 37 Pd    0.00486    0.08760   -0.13382
 38 Pd   -0.00013   -0.34594    0.09137
 39 Pd    0.00319    0.08189   -0.07569
 40 Pd   -0.10185    0.14844   -0.06392
 41 Au    0.01272   -0.04687   -0.00102
 42 Pd    0.04399    0.28924   -0.23164
 43 Pd    0.06765   -0.05589   -0.22331
 44 Au   -0.03356   -0.00342    0.43001
 45 Pd   -0.03476    0.10056   -0.00584
 46 Pd    0.01432   -0.05432    0.04818
 47 Pd   -0.06562    0.03649    0.03800
 48 Au   -0.07534   -0.07527   -0.62366
 49 Pd    0.02072    0.24258    0.03873
 50 Au    0.19147   -0.00594   -0.45079
 51 Pd    0.04606    0.10797    0.09535
 52 Pd   -0.02114   -0.07377   -0.28182
 53 Pd    0.13389    0.05590    0.14911
 54 Pd   -0.06639   -0.01750   -0.08921
 55 Pd    0.18895    0.22027    0.20975
 56 Pd    0.08681   -0.04726   -0.20640
 57 Au   -0.20423    0.01529   -0.01712
 58 Pd   -0.17464   -0.18943   -0.20722
 59 Au   -0.28551    0.11893   -0.21091
 60 Au   -0.20687    0.16980    0.82920
 61 Pd   -0.08646   -0.06719    0.21529
 62 Pd   -0.12917    0.08847    0.17760
 63 Pd    0.04534    0.01655    0.08515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703992    0.002113   10.013945    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115557    2.446779   10.005454    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533174   -0.012009   10.010535    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.959435    2.458398    9.958614    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377284    3.264903   12.336469    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958766    0.809707   12.334880    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531089    3.282249   12.339279    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120989    0.827567   12.309612    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551565    1.661812   14.606163    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959771    4.076440   14.614035    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371347    1.654544   14.623262    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787559    4.072918   14.643728    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202163    4.907831   16.952550    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793040    2.456636   16.939112    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.391354    4.907116   16.953746    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.971912    2.455468   16.940930    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544355    4.923866   10.006207    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956138    7.371285   10.010383    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364093    4.920106    9.992674    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791508    7.392093    9.995368    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.231881    8.206618   12.306363    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.790921    5.735832   12.315953    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367860    8.207340   12.275999    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.932127    5.730387   12.308005    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.369330    6.515609   14.650148    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.828856    9.015370   14.588437    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.229049    6.545330   14.627941    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646553    9.018933   14.598320    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387317    0.015650   16.954972    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.642590    7.355983   16.999057    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.561628    0.023681   17.016231    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791883    7.344057   16.975669    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383760   -0.011737   10.010549    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801062    2.445228   10.003347    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863659    0.001020   10.015077    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283909    2.437209   10.005753    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712373    3.257879   12.323406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283993    0.827884   12.303450    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214846    3.241902   12.325970    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796412    0.827313   12.309263    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204673    1.653092   14.627273    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.634895    4.090933   14.633563    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.706670    1.667172   14.610501    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127801    4.090031   14.611334    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.536445    4.914402   16.993499    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117561    2.467428   16.949913    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.703703    4.909312   16.955316    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276945    2.461021   16.954298    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.207324    4.907217    9.937634    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635695    7.396374   10.003873    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.721419    4.914150    9.954921    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.125642    7.382913   10.009535    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537687    8.183863   12.288650    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.134426    5.739458   12.331744    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045748    8.189490   12.307911    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.652518    5.755895   12.337808    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061068    6.548266   14.613025    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.450729    9.011893   14.631953    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522336    6.534049   14.612943    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.930014    9.022257   14.612574    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.681584    0.016980   17.033418    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949919    7.365397   16.972026    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.851826    0.008847   16.968258    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.125570    7.373771   16.959013    ( 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 20:05:33  -195.837906  -1.50
iter:   2 20:08:12  -223.510469  -1.38  -1.83
iter:   3 20:10:51  -188.401917  -1.97  -1.57
iter:   4 20:13:27  -186.256948  -2.42  -2.16
iter:   5 20:16:06  -185.957989  -3.14  -2.39
iter:   6 20:18:39  -185.942832c -3.21  -2.50
iter:   7 20:21:17  -185.743983c -3.64  -2.48
iter:   8 20:23:53  -185.671970c -3.46  -2.68
iter:   9 20:26:25  -185.651955c -3.99  -2.86
iter:  10 20:29:03  -185.650346c -4.55  -3.00
iter:  11 20:31:45  -185.642916c -4.93  -3.03
iter:  12 20:34:18  -185.646367c -4.90  -3.12
iter:  13 20:36:54  -185.640616c -4.67  -3.12
iter:  14 20:39:29  -185.638134c -5.15  -3.23
iter:  15 20:42:06  -185.637309c -5.31  -3.35
iter:  16 20:44:44  -185.636801c -5.62  -3.39
iter:  17 20:47:21  -185.637323c -5.53  -3.47
iter:  18 20:49:59  -185.636151c -5.67  -3.44
iter:  19 20:52:36  -185.636065c -5.84  -3.63
iter:  20 20:55:15  -185.635518c -5.90  -3.60
iter:  21 20:57:51  -185.635333c -5.97  -3.76
iter:  22 21:00:31  -185.635556c -5.95  -3.80
iter:  23 21:03:11  -185.635148c -6.31  -3.90
iter:  24 21:05:49  -185.635286c -6.53  -3.97
iter:  25 21:08:19  -185.635189c -6.92  -4.03c
iter:  26 21:10:53  -185.635281c -6.97  -4.08c
iter:  27 21:13:26  -185.635256c -6.84  -4.11c
iter:  28 21:16:00  -185.635412c -6.96  -4.21c
iter:  29 21:18:33  -185.635270c -7.18  -4.25c
iter:  30 21:21:09  -185.635382c -7.47c -4.30c

Converged after 30 iterations.

Dipole moment: (-27.527199, 2.295695, -0.014800) |e|*Ang

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

Kinetic:       -326.522072
Potential:      +51.268480
External:        +0.000000
XC:             +95.834662
Entropy (-ST):   -3.564616
Local:           -4.434145
--------------------------
Free energy:   -187.417690
Extrapolated:  -185.635382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46424    1.47984
  0   478     -0.44546    1.40439
  0   479     -0.42151    1.29961
  0   480     -0.40744    1.23431

  1   477     -0.39176    1.15901
  1   478     -0.38095    1.10590
  1   479     -0.36121    1.00762
  1   480     -0.35272    0.96519


Fermi level: -0.35969

No gap

Forces in eV/Ang:
  0 Pd   -0.00105    0.04040   -0.00812
  1 Pd    0.01313   -0.04463    0.04643
  2 Pd   -0.00549    0.00310    0.04869
  3 Au   -0.01401   -0.03361   -0.12058
  4 Pd   -0.05062   -0.03965   -0.07400
  5 Pd    0.02054    0.08195   -0.09217
  6 Pd    0.02827   -0.01179   -0.11776
  7 Pd    0.02939    0.06490   -0.07813
  8 Pd    0.01722   -0.00620    0.02250
  9 Pd   -0.05996   -0.02059    0.02718
 10 Pd   -0.00524   -0.00524   -0.03705
 11 Pd    0.01479   -0.06992    0.00387
 12 Pd   -0.04539   -0.06332    0.00310
 13 Pd   -0.00933   -0.02457   -0.02742
 14 Pd    0.00855   -0.10513    0.07711
 15 Pd    0.06836    0.05594   -0.08651
 16 Pd   -0.00193    0.00980    0.05347
 17 Pd   -0.00955   -0.00676   -0.03240
 18 Pd   -0.03730    0.02091    0.01111
 19 Pd    0.00642    0.04522   -0.04739
 20 Pd    0.04206   -0.00947   -0.13289
 21 Au    0.05172   -0.03912   -0.10984
 22 Pd   -0.04859    0.00563   -0.04110
 23 Pd   -0.02066   -0.02490   -0.01683
 24 Au   -0.06276    0.08497    0.02080
 25 Au   -0.08244    0.03151    0.19283
 26 Pd    0.05276    0.00308    0.07764
 27 Pd    0.01449    0.01213    0.10614
 28 Pd    0.03071    0.05175   -0.00803
 29 Au    0.02965    0.01417    0.16579
 30 Au   -0.01138    0.00335    0.18581
 31 Pd   -0.00555    0.02894    0.03311
 32 Pd    0.00808   -0.01521    0.07899
 33 Pd   -0.00635   -0.03667    0.03259
 34 Pd    0.00683    0.00118    0.05376
 35 Pd    0.01378   -0.04596    0.02193
 36 Pd    0.00535    0.06859   -0.13593
 37 Pd   -0.00750    0.00248   -0.02116
 38 Pd    0.02144    0.03368   -0.07032
 39 Pd   -0.02851   -0.04888    0.00540
 40 Pd   -0.05083   -0.02154    0.01431
 41 Au   -0.01366    0.03911    0.01490
 42 Pd    0.03892   -0.09481    0.05125
 43 Pd    0.04860    0.03304    0.04072
 44 Au    0.03209   -0.02527    0.16250
 45 Pd   -0.00538    0.02961   -0.07951
 46 Pd    0.01079   -0.03591   -0.03930
 47 Pd   -0.05864    0.02905    0.00357
 48 Au    0.02541   -0.00523   -0.20747
 49 Pd   -0.00159    0.02587    0.00872
 50 Au    0.01373    0.01078   -0.14332
 51 Pd    0.00610    0.02934    0.03692
 52 Pd   -0.06594    0.02758   -0.06892
 53 Pd   -0.05422   -0.02283   -0.09909
 54 Pd    0.07073    0.01514   -0.06984
 55 Pd    0.05387   -0.05084   -0.16198
 56 Pd    0.01093   -0.00732    0.06175
 57 Au   -0.04639    0.02659   -0.02768
 58 Pd   -0.02606   -0.07423    0.02965
 59 Au    0.11660    0.00716    0.06121
 60 Au    0.00820   -0.02340    0.20232
 61 Pd   -0.04762    0.02103    0.02879
 62 Pd   -0.06395    0.04286    0.05927
 63 Pd    0.02108    0.01450   -0.00015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704092    0.006812   10.014793    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116314    2.440559   10.011230    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531745   -0.013166   10.017192    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958005    2.454837    9.940219    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371722    3.259106   12.330795    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961047    0.817528   12.327013    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533106    3.281672   12.329151    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124209    0.835744   12.300136    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554923    1.664070   14.605204    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953340    4.071788   14.614570    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370026    1.656000   14.617899    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788118    4.062413   14.645407    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.195598    4.900020   16.953146    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791635    2.453846   16.934683    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.394041    4.894626   16.962615    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.981079    2.461371   16.930241    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544712    4.926078   10.012850    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954787    7.370440   10.008121    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358348    4.923069    9.992981    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791641    7.399548    9.989588    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.238620    8.207496   12.290471    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.795954    5.731783   12.303787    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.361346    8.209965   12.266396    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.926562    5.727220   12.305057    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.361444    6.520274   14.654487    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.823892    9.019453   14.603964    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.236610    6.544712   14.635750    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.649755    9.021334   14.605564    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391934    0.023282   16.954648    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.646962    7.355527   17.023309    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.563100    0.027002   17.044823    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790749    7.343735   16.982442    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385449   -0.014869   10.020535    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800985    2.439689   10.007342    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864274    0.001277   10.022858    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285472    2.429651   10.008877    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714220    3.263086   12.309305    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283230    0.829248   12.299459    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217198    3.241285   12.319390    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793323    0.822969   12.308913    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.197824    1.652577   14.628046    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633554    4.094642   14.635186    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711491    1.660372   14.613239    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.133980    4.092961   14.613019    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539549    4.911586   17.016698    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116537    2.471932   16.941113    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.705066    4.904693   16.951603    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.269690    2.464665   16.955163    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.209174    4.905704    9.907085    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635779    7.402238   10.005314    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.725313    4.915259    9.933569    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126886    7.387480   10.014776    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530185    8.185971   12.277572    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130144    5.737649   12.322726    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052684    8.190934   12.299133    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.660787    5.753060   12.322643    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063350    6.546874   14.617230    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.443090    9.015002   14.628701    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.517298    6.523539   14.613614    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.939253    9.024526   14.616663    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.679905    0.016529   17.065964    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943615    7.366868   16.977871    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.843197    0.014655   16.976978    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128448    7.375569   16.960058    ( 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 21:24:55  -187.390776  -2.35
iter:   2 21:27:27  -194.424154  -2.13  -2.21
iter:   3 21:30:00  -186.179184  -2.57  -1.89
iter:   4 21:32:34  -185.727966  -3.34  -2.53
iter:   5 21:35:05  -185.703886c -3.96  -2.94
iter:   6 21:37:37  -185.690419c -4.25  -3.03
iter:   7 21:40:11  -185.685027c -4.70  -3.16
iter:   8 21:42:53  -185.684311c -4.76  -3.31
iter:   9 21:45:29  -185.681897c -5.23  -3.34
iter:  10 21:48:02  -185.681948c -5.70  -3.49
iter:  11 21:50:36  -185.681054c -5.66  -3.50
iter:  12 21:53:11  -185.680758c -5.62  -3.67
iter:  13 21:55:42  -185.680843c -5.75  -3.78
iter:  14 21:58:14  -185.680876c -6.31  -3.88
iter:  15 22:00:45  -185.680895c -6.39  -3.99
iter:  16 22:03:18  -185.680711c -6.32  -3.86
iter:  17 22:05:49  -185.680442c -6.40  -4.11c
iter:  18 22:08:20  -185.680426c -6.87  -4.27c
iter:  19 22:10:53  -185.680379c -7.20  -4.40c
iter:  20 22:13:25  -185.680389c -7.01  -4.49c
iter:  21 22:15:57  -185.680347c -7.55c -4.57c

Converged after 21 iterations.

Dipole moment: (-26.849824, 1.801664, -0.022956) |e|*Ang

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

Kinetic:       -329.407548
Potential:      +53.532431
External:        +0.000000
XC:             +96.506560
Entropy (-ST):   -3.568103
Local:           -4.527739
--------------------------
Free energy:   -187.464399
Extrapolated:  -185.680347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46867    1.47724
  0   478     -0.45076    1.40521
  0   479     -0.42750    1.30364
  0   480     -0.41316    1.23722

  1   477     -0.39683    1.15882
  1   478     -0.38663    1.10874
  1   479     -0.36605    1.00629
  1   480     -0.35746    0.96333


Fermi level: -0.36479

No gap

Forces in eV/Ang:
  0 Pd   -0.00529    0.00867   -0.05761
  1 Pd    0.02017    0.01211   -0.03849
  2 Pd    0.01275    0.03024   -0.03581
  3 Au   -0.00181   -0.01081   -0.10125
  4 Pd   -0.01582    0.02319   -0.07571
  5 Pd   -0.00427    0.03343   -0.04047
  6 Pd    0.02329   -0.00811   -0.07776
  7 Pd    0.01014   -0.02243    0.06502
  8 Pd   -0.01698   -0.08365    0.04041
  9 Pd   -0.00938    0.05888    0.02785
 10 Pd   -0.01231   -0.03089   -0.03802
 11 Pd   -0.02645    0.06889   -0.06919
 12 Pd   -0.00941   -0.00248    0.02821
 13 Pd    0.00067   -0.02457    0.03466
 14 Pd   -0.01002   -0.00703    0.03804
 15 Pd    0.00306    0.00655   -0.02563
 16 Pd   -0.01159   -0.01713   -0.01355
 17 Pd    0.00165   -0.00092   -0.05919
 18 Pd    0.00874   -0.00154   -0.00338
 19 Pd   -0.00116   -0.01495   -0.05377
 20 Pd   -0.03217   -0.01785    0.08220
 21 Au    0.04250   -0.00886   -0.00408
 22 Pd    0.01850   -0.03097    0.07805
 23 Pd    0.04699    0.01345    0.04915
 24 Au    0.03089    0.00844   -0.02328
 25 Au    0.00572   -0.00472    0.10276
 26 Pd   -0.02060    0.04425    0.01143
 27 Pd   -0.07890   -0.01347    0.09924
 28 Pd   -0.01777    0.00353    0.01672
 29 Au    0.00379    0.01709    0.09350
 30 Au   -0.01459   -0.00114    0.09559
 31 Pd   -0.00723    0.03466    0.00864
 32 Pd   -0.00642    0.01941   -0.00755
 33 Pd   -0.01294    0.00795    0.00633
 34 Pd    0.00824    0.00331   -0.02338
 35 Pd    0.00296    0.02305   -0.03216
 36 Pd   -0.01418    0.06967   -0.02429
 37 Pd    0.00256   -0.00309    0.07745
 38 Pd    0.00685    0.07771   -0.05419
 39 Pd    0.00152   -0.00049    0.03811
 40 Pd    0.03425   -0.05493   -0.00607
 41 Au    0.02901   -0.02071   -0.06006
 42 Pd   -0.00528   -0.04110    0.04405
 43 Pd   -0.00207    0.00301    0.01044
 44 Au    0.02418    0.00208    0.10463
 45 Pd    0.00087   -0.02039   -0.03942
 46 Pd    0.00369   -0.00382   -0.00633
 47 Pd   -0.01393   -0.01123    0.00278
 48 Au    0.01258   -0.00065   -0.12206
 49 Pd    0.00611   -0.03811   -0.05278
 50 Au   -0.01439    0.00232   -0.12467
 51 Pd   -0.00743   -0.01156   -0.05305
 52 Pd    0.01137    0.00174    0.09620
 53 Pd   -0.05646   -0.02657   -0.04817
 54 Pd   -0.00011   -0.01039    0.04832
 55 Pd   -0.01091   -0.05534   -0.11439
 56 Pd   -0.02891    0.01888    0.04112
 57 Au    0.08594   -0.03057    0.00195
 58 Pd    0.00641    0.02887    0.04307
 59 Au   -0.00179   -0.00811    0.07419
 60 Au   -0.00122   -0.01177    0.11640
 61 Pd   -0.01332    0.02107    0.00411
 62 Pd    0.00017    0.00130    0.01152
 63 Pd    0.00902    0.00979   -0.00554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703536    0.010409   10.008370    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119059    2.438490   10.009338    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532362   -0.010395   10.016360    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.957098    2.451690    9.915548    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366861    3.258654   12.319032    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961635    0.825338   12.318706    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536721    3.280619   12.315041    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127148    0.837320   12.303576    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554983    1.655430   14.608600    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948957    4.076204   14.617473    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367434    1.653519   14.609675    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784471    4.065038   14.637673    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.190418    4.895430   16.957263    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790862    2.449183   16.936433    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.394799    4.887063   16.972218    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.986759    2.465082   16.921031    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543604    4.925408   10.014710    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954202    7.369853    9.999751    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.355935    4.924628    9.992305    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791314    7.402351    9.979387    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.238647    8.206391   12.292796    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.803786    5.728698   12.297128    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360030    8.208046   12.269726    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.928580    5.727224   12.309587    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.361148    6.521757   14.654455    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.823881    9.021133   14.622866    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.238420    6.549822   14.640853    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641655    9.021209   14.620384    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392426    0.028377   16.956920    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.650114    7.356702   17.050262    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.563059    0.029751   17.075116    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789011    7.346663   16.988279    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385785   -0.014495   10.025081    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799504    2.437333   10.010345    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865607    0.001895   10.024458    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.286663    2.427852   10.006510    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713806    3.273875   12.299412    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283211    0.829983   12.306951    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219273    3.249387   12.309456    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791996    0.821163   12.313353    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.198374    1.645873   14.627299    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.636766    4.093525   14.628093    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713435    1.653084   14.619187    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137147    4.094527   14.614064    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.544103    4.910435   17.044296    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115958    2.472026   16.931503    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706308    4.901599   16.949169    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.263891    2.465200   16.956160    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.211359    4.904469    9.872508    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636733    7.401425    9.999295    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.726369    4.916087    9.904149    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126770    7.388805   10.010916    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527823    8.186866   12.283215    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121281    5.733545   12.312667    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055786    8.190197   12.300637    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.664471    5.745520   12.301122    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061143    6.548414   14.623658    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.449509    9.012614   14.627243    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.514712    6.521095   14.618530    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.942137    9.025216   14.627358    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.677822    0.015645   17.101870    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938262    7.370021   16.982457    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.838233    0.018190   16.983778    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.131310    7.377841   16.960298    ( 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 22:19:39  -186.695990  -2.52
iter:   2 22:22:24  -190.977492  -2.38  -2.32
iter:   3 22:24:59  -186.126943  -2.72  -1.99
iter:   4 22:27:34  -185.743345  -3.60  -2.59
iter:   5 22:30:10  -185.729678c -4.17  -3.04
iter:   6 22:32:45  -185.721812c -4.56  -3.13
iter:   7 22:35:18  -185.718516c -4.83  -3.26
iter:   8 22:37:50  -185.716400c -4.97  -3.37
iter:   9 22:40:24  -185.716146c -5.56  -3.51
iter:  10 22:42:57  -185.715825c -5.82  -3.53
iter:  11 22:45:29  -185.715480c -5.57  -3.61
iter:  12 22:48:01  -185.715021c -5.86  -3.81
iter:  13 22:50:35  -185.714984c -6.07  -3.90
iter:  14 22:53:08  -185.714972c -6.50  -4.04c
iter:  15 22:55:41  -185.714866c -6.61  -4.08c
iter:  16 22:58:15  -185.714779c -6.67  -3.99
iter:  17 23:00:43  -185.714475c -6.56  -4.17c
iter:  18 23:03:14  -185.714457c -7.08  -4.38c
iter:  19 23:05:49  -185.714438c -7.37  -4.46c
iter:  20 23:08:22  -185.714477c -7.17  -4.53c
iter:  21 23:10:57  -185.714438c -7.51c -4.63c

Converged after 21 iterations.

Dipole moment: (-28.033096, 0.905234, -0.025085) |e|*Ang

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

Kinetic:       -335.771321
Potential:      +58.802714
External:        +0.000000
XC:             +97.554368
Entropy (-ST):   -3.561098
Local:           -4.519650
--------------------------
Free energy:   -187.494987
Extrapolated:  -185.714438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47304    1.47801
  0   478     -0.45500    1.40548
  0   479     -0.43204    1.30536
  0   480     -0.41718    1.23651

  1   477     -0.40080    1.15786
  1   478     -0.39093    1.10942
  1   479     -0.36910    1.00071
  1   480     -0.36097    0.96009


Fermi level: -0.36896

No gap

Forces in eV/Ang:
  0 Pd   -0.00179   -0.01301   -0.00012
  1 Pd   -0.00111    0.02305   -0.05105
  2 Pd    0.00600    0.00214   -0.02715
  3 Au    0.01296    0.01420   -0.06893
  4 Pd   -0.00354    0.03700   -0.03855
  5 Pd   -0.02078   -0.02702    0.00318
  6 Pd    0.00918   -0.00741    0.00806
  7 Pd   -0.02493   -0.04157    0.06868
  8 Pd   -0.00300   -0.02829    0.00965
  9 Pd   -0.00677    0.02601    0.00805
 10 Pd    0.00319   -0.01408   -0.02157
 11 Pd   -0.00206    0.03567   -0.03581
 12 Pd    0.01689    0.02460   -0.01897
 13 Pd    0.00364    0.00305   -0.00289
 14 Pd   -0.00237    0.04854   -0.00742
 15 Pd   -0.03050   -0.02173   -0.00278
 16 Pd    0.00258   -0.00773   -0.03668
 17 Pd    0.00013    0.00736   -0.00146
 18 Pd    0.02333   -0.00667   -0.01362
 19 Pd    0.00090   -0.02366   -0.00620
 20 Pd   -0.02313   -0.00375    0.08527
 21 Au    0.03063    0.02496   -0.01892
 22 Pd    0.03991   -0.01287    0.04923
 23 Pd    0.01991    0.03093    0.02167
 24 Au    0.04778   -0.00880    0.01413
 25 Au   -0.00902   -0.01504    0.05547
 26 Pd    0.00519   -0.00512    0.00368
 27 Pd   -0.00712   -0.01358    0.05946
 28 Pd   -0.02701   -0.02661    0.00085
 29 Au   -0.01797   -0.00053    0.02546
 30 Au   -0.01025   -0.00250    0.04808
 31 Pd   -0.00585    0.00758    0.01818
 32 Pd   -0.00365    0.01182   -0.02409
 33 Pd   -0.00303    0.02187   -0.01564
 34 Pd    0.00840   -0.00034   -0.00172
 35 Pd    0.00045    0.02909   -0.02985
 36 Pd    0.01017   -0.00771    0.00186
 37 Pd    0.02350    0.01096    0.04082
 38 Pd   -0.00793    0.02701   -0.03165
 39 Pd    0.02346    0.03045    0.01684
 40 Pd    0.02248    0.02968   -0.00705
 41 Au   -0.01164   -0.01528   -0.03811
 42 Pd   -0.01656    0.00900    0.02322
 43 Pd    0.00971   -0.01348   -0.01604
 44 Au   -0.00403    0.01158    0.02619
 45 Pd    0.00559   -0.02533    0.00030
 46 Pd   -0.00475    0.01284   -0.00490
 47 Pd    0.01027   -0.01821   -0.01464
 48 Au   -0.02050    0.00454   -0.05430
 49 Pd   -0.00434   -0.02192   -0.03669
 50 Au   -0.01159   -0.01244   -0.09250
 51 Pd    0.00149   -0.01163   -0.03916
 52 Pd    0.04480   -0.03542    0.05233
 53 Pd   -0.00317    0.00043   -0.00212
 54 Pd   -0.05880   -0.01412    0.06957
 55 Pd   -0.03785    0.00224   -0.04461
 56 Pd   -0.05534    0.01839    0.00140
 57 Au    0.00134   -0.02464    0.04577
 58 Pd    0.00471    0.01138    0.03866
 59 Au    0.01853   -0.02242    0.07657
 60 Au   -0.00928    0.00364    0.04767
 61 Pd    0.01529    0.00238    0.00744
 62 Pd    0.02411   -0.01634    0.01135
 63 Pd   -0.00704   -0.00132    0.00799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703132    0.011006   10.006702    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119946    2.439374   10.002903    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532992   -0.009619   10.014119    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958329    2.451768    9.891945    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363131    3.262252   12.307962    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959400    0.826051   12.314264    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539802    3.279019   12.308885    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125292    0.834108   12.311975    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555616    1.649316   14.610725    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944620    4.079963   14.619689    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366709    1.651138   14.602264    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783219    4.067881   14.630498    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189326    4.895298   16.955845    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790733    2.447364   16.935129    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.395534    4.888175   16.976767    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.986767    2.464768   16.914491    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543776    4.924750   10.011839    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953621    7.370517    9.996320    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356901    4.925028    9.990137    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791384    7.401997    9.973570    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.237307    8.205796   12.301350    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.812308    5.730261   12.288490    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363586    8.206379   12.275066    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.930401    5.730882   12.313277    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.365771    6.522262   14.657949    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.821041    9.020660   14.641650    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.242124    6.550389   14.645364    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639159    9.019894   14.635979    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.389970    0.028319   16.957640    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.649741    7.356805   17.069858    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.562006    0.031282   17.100501    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787246    7.348533   16.994927    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385875   -0.013603   10.025960    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798588    2.438162   10.010150    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867462    0.002112   10.027131    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287577    2.429291   10.002292    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.715803    3.277558   12.292333    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286500    0.832291   12.314081    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219439    3.255635   12.299672    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794161    0.823857   12.317101    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199769    1.648177   14.626243    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.635572    4.092036   14.620729    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713040    1.650176   14.625280    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141497    4.093875   14.612452    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.545831    4.910951   17.063859    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116299    2.469668   16.925909    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706395    4.901148   16.946552    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.261414    2.463766   16.954537    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.209499    4.904294    9.844293    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636398    7.399754    9.992420    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.726194    4.914812    9.874643    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127354    7.388899   10.005515    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531505    8.182456   12.289284    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116822    5.731818   12.306536    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050032    8.188299   12.308798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.662504    5.742740   12.283246    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052887    6.551201   14.627078    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.449234    9.009161   14.632666    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.513038    6.518763   14.625992    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.948611    9.022783   14.643324    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.675237    0.015817   17.130150    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.936965    7.371776   16.986818    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.837649    0.018624   16.990282    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132020    7.378890   16.961912    ( 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 23:14:45  -186.211274  -2.70
iter:   2 23:17:20  -186.784915  -2.79  -2.45
iter:   3 23:19:55  -186.342194  -3.08  -2.33
iter:   4 23:22:28  -185.747965  -3.87  -2.44
iter:   5 23:24:57  -185.741479  -4.64  -3.13
iter:   6 23:27:29  -185.736077c -4.74  -3.23
iter:   7 23:30:00  -185.734050c -4.95  -3.36
iter:   8 23:32:23  -185.733165c -5.38  -3.49
iter:   9 23:34:46  -185.732663c -5.86  -3.58
iter:  10 23:37:15  -185.732581c -5.62  -3.67
iter:  11 23:39:43  -185.734750c -5.69  -3.81
iter:  12 23:42:12  -185.732284c -6.11  -3.60
iter:  13 23:44:40  -185.732139c -6.66  -3.95
iter:  14 23:47:06  -185.732101c -6.76  -4.02c
iter:  15 23:49:35  -185.731915c -6.75  -4.09c
iter:  16 23:52:02  -185.731795c -6.90  -4.17c
iter:  17 23:54:50  -185.731892c -6.98  -4.25c
iter:  18 23:57:18  -185.731755c -6.92  -4.19c
iter:  19 23:59:45  -185.731739c -7.07  -4.16c
iter:  20 00:02:17  -185.731737c -7.05  -4.48c
iter:  21 00:04:47  -185.731746c -7.57c -4.60c

Converged after 21 iterations.

Dipole moment: (-27.890995, 0.515666, -0.022646) |e|*Ang

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

Kinetic:       -340.671567
Potential:      +62.841928
External:        +0.000000
XC:             +98.415380
Entropy (-ST):   -3.552385
Local:           -4.541296
--------------------------
Free energy:   -187.507939
Extrapolated:  -185.731746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47701    1.47954
  0   478     -0.45829    1.40430
  0   479     -0.43571    1.30578
  0   480     -0.42025    1.23418

  1   477     -0.40434    1.15774
  1   478     -0.39425    1.10820
  1   479     -0.37179    0.99628
  1   480     -0.36435    0.95914


Fermi level: -0.37253

No gap

Forces in eV/Ang:
  0 Pd    0.00500   -0.01691    0.03329
  1 Pd    0.00049    0.00812   -0.02814
  2 Pd   -0.00502   -0.00745   -0.00107
  3 Au    0.00269    0.01221   -0.01595
  4 Pd   -0.00501    0.02950   -0.00765
  5 Pd   -0.01616   -0.03339    0.00785
  6 Pd    0.00379   -0.01286    0.01222
  7 Pd   -0.01950   -0.03082    0.02904
  8 Pd    0.00119   -0.01229   -0.00476
  9 Pd    0.02063    0.00391   -0.00383
 10 Pd    0.00643    0.01336   -0.01081
 11 Pd   -0.01368    0.01511   -0.02248
 12 Pd    0.02504    0.02419   -0.03218
 13 Pd   -0.00617    0.01898   -0.02815
 14 Pd   -0.00402    0.04206   -0.02840
 15 Pd   -0.02893   -0.01942    0.00707
 16 Pd    0.00792   -0.00079   -0.03095
 17 Pd    0.00720    0.00812    0.02575
 18 Pd    0.01203    0.00114   -0.02693
 19 Pd    0.00180   -0.00860    0.01052
 20 Pd   -0.01690    0.01707    0.05615
 21 Au   -0.00810    0.02454    0.00103
 22 Pd    0.03233    0.00188    0.03236
 23 Pd    0.01414    0.01749   -0.00052
 24 Au    0.03796   -0.03147   -0.00121
 25 Au    0.02405   -0.00673    0.02700
 26 Pd   -0.00607   -0.01159   -0.00903
 27 Pd   -0.01684    0.00311    0.02802
 28 Pd   -0.02196   -0.02392    0.01156
 29 Au   -0.02409   -0.00784   -0.00849
 30 Au   -0.01450   -0.01065    0.00905
 31 Pd    0.00408    0.00114    0.03556
 32 Pd    0.00332   -0.00220   -0.00869
 33 Pd    0.00543    0.01357   -0.03593
 34 Pd    0.00440   -0.00075    0.02020
 35 Pd   -0.00186    0.01942   -0.02460
 36 Pd    0.01886   -0.02499   -0.00221
 37 Pd    0.01353   -0.00528    0.01871
 38 Pd   -0.00626    0.00001   -0.02823
 39 Pd    0.02290    0.00230   -0.00161
 40 Pd    0.00742    0.00595   -0.00717
 41 Au    0.01224    0.00106   -0.03264
 42 Pd   -0.01365    0.02953    0.00890
 43 Pd   -0.01796   -0.00742   -0.01677
 44 Au   -0.01884    0.00371   -0.02706
 45 Pd    0.00473   -0.01166    0.02465
 46 Pd   -0.00602    0.01219   -0.01760
 47 Pd    0.02100   -0.00814   -0.01546
 48 Au   -0.01490    0.00461   -0.01631
 49 Pd   -0.00368   -0.00465   -0.01141
 50 Au   -0.00724   -0.00506   -0.03247
 51 Pd   -0.00675   -0.00585    0.00120
 52 Pd    0.02273   -0.00808    0.04051
 53 Pd    0.00654    0.01082    0.00441
 54 Pd   -0.03282    0.00234    0.02210
 55 Pd   -0.01649    0.00822   -0.01594
 56 Pd   -0.02780   -0.01901   -0.01858
 57 Au    0.03112    0.00521    0.01592
 58 Pd   -0.00161    0.01127    0.02177
 59 Au   -0.03415    0.00182    0.02054
 60 Au    0.00115    0.01118    0.01217
 61 Pd    0.02341   -0.01488    0.02709
 62 Pd    0.01894   -0.01474    0.00315
 63 Pd   -0.02001   -0.01572    0.02268

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703665    0.009516   10.010394    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120589    2.440117    9.997607    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532456   -0.010221   10.013876    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958835    2.452903    9.880239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360461    3.266903   12.302099    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956793    0.823074   12.312422    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541790    3.276545   12.306529    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122560    0.829775   12.317636    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556157    1.645263   14.611215    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.945240    4.081603   14.620350    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367218    1.652069   14.597761    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780993    4.070102   14.624932    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.191695    4.897608   16.951187    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789689    2.448937   16.930596    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.395294    4.892652   16.975586    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.983860    2.462881   16.912041    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544836    4.924516   10.007458    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954309    7.371728    9.998053    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358297    4.925633    9.985892    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791736    7.401357    9.972253    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.235060    8.207777   12.310077    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.814720    5.733471   12.284384    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368457    8.206089   12.280872    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.932806    5.734068   12.314305    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.371596    6.519310   14.659016    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822399    9.020059   14.654404    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.243082    6.549249   14.646684    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635849    9.020070   14.646602    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.386592    0.025841   16.959451    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.646788    7.356031   17.077669    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.559469    0.030351   17.112805    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787158    7.349833   17.002443    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.386464   -0.013793   10.026214    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798908    2.439742   10.005649    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868769    0.002113   10.031446    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287818    2.431792    9.997794    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719027    3.276612   12.287716    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289241    0.832270   12.318884    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218993    3.258379   12.291485    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797544    0.824218   12.318273    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200608    1.649031   14.625106    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.636902    4.092217   14.613898    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711609    1.651779   14.629307    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141023    4.093172   14.610292    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.544356    4.911236   17.069082    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116969    2.467716   16.926224    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.705777    4.902117   16.942703    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.262599    2.462605   16.951996    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.207341    4.904780    9.829660    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635808    7.398845    9.988644    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.725307    4.913917    9.858411    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126645    7.388523   10.004374    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534780    8.180470   12.296150    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115270    5.732313   12.303559    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044873    8.188237   12.313444    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.660454    5.741990   12.272639    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046627    6.549360   14.626656    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.453253    9.009106   14.636037    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.511919    6.518632   14.631872    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.947472    9.022419   14.652193    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.674713    0.017028   17.144163    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938999    7.370659   16.992384    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.839089    0.017396   16.993652    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129838    7.377299   16.965521    ( 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 00:08:25  -185.945247  -3.04
iter:   2 00:10:54  -186.871122  -3.08  -2.66
iter:   3 00:13:22  -185.849357  -3.37  -2.32
iter:   4 00:15:53  -185.746140  -4.30  -2.81
iter:   5 00:18:24  -185.743725c -4.90  -3.34
iter:   6 00:20:56  -185.741401c -5.17  -3.41
iter:   7 00:23:25  -185.740194c -5.22  -3.54
iter:   8 00:25:56  -185.739964c -5.78  -3.70
iter:   9 00:28:20  -185.739466c -6.05  -3.76
iter:  10 00:30:54  -185.741109c -5.81  -3.89
iter:  11 00:33:18  -185.739454c -6.14  -3.71
iter:  12 00:35:47  -185.739405c -6.72  -4.06c
iter:  13 00:38:16  -185.739370c -6.98  -4.16c
iter:  14 00:40:50  -185.739327c -6.92  -4.22c
iter:  15 00:43:21  -185.739200c -7.03  -4.34c
iter:  16 00:45:44  -185.739208c -7.23  -4.46c
iter:  17 00:48:11  -185.739114c -7.45c -4.44c

Converged after 17 iterations.

Dipole moment: (-27.864977, 0.693020, -0.022065) |e|*Ang

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

Kinetic:       -343.569436
Potential:      +65.273564
External:        +0.000000
XC:             +98.866746
Entropy (-ST):   -3.546372
Local:           -4.536802
--------------------------
Free energy:   -187.512300
Extrapolated:  -185.739114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47901    1.47971
  0   478     -0.46026    1.40435
  0   479     -0.43776    1.30621
  0   480     -0.42214    1.23384

  1   477     -0.40687    1.16052
  1   478     -0.39537    1.10402
  1   479     -0.37371    0.99610
  1   480     -0.36591    0.95715


Fermi level: -0.37449

No gap

Forces in eV/Ang:
  0 Pd    0.00023   -0.00833    0.03122
  1 Pd    0.00305   -0.00621    0.00385
  2 Pd   -0.00302   -0.00452    0.01342
  3 Au    0.00106   -0.00487    0.02584
  4 Pd    0.00164   -0.00614   -0.00057
  5 Pd    0.01073   -0.00549    0.00800
  6 Pd   -0.00005   -0.00394    0.01102
  7 Pd   -0.00355   -0.00018    0.00900
  8 Pd    0.00077    0.01913   -0.00424
  9 Pd    0.00110   -0.01137   -0.01273
 10 Pd    0.00373    0.00569   -0.00221
 11 Pd    0.01318   -0.01844   -0.01424
 12 Pd    0.01542   -0.00302   -0.02829
 13 Pd   -0.00952    0.01848   -0.02874
 14 Pd   -0.00326    0.00470   -0.01772
 15 Pd   -0.01112   -0.00881    0.00907
 16 Pd    0.00220    0.00832   -0.00120
 17 Pd    0.00110    0.01126    0.03240
 18 Pd    0.00033    0.00524   -0.01863
 19 Pd    0.00386    0.00510    0.01405
 20 Pd    0.00188    0.01151    0.01875
 21 Au   -0.00856   -0.00136   -0.00454
 22 Pd    0.00413    0.01025    0.03882
 23 Pd   -0.01131   -0.00249   -0.00358
 24 Au   -0.00776    0.01210    0.00084
 25 Au   -0.01353    0.00285    0.01100
 26 Pd   -0.00480   -0.01165   -0.01629
 27 Pd    0.02725    0.00781    0.00029
 28 Pd   -0.00317   -0.00433    0.00417
 29 Au   -0.00801   -0.00895   -0.02147
 30 Au   -0.00290    0.00094   -0.00210
 31 Pd    0.00099   -0.01040    0.03369
 32 Pd    0.00543   -0.00112    0.00565
 33 Pd    0.00107   -0.00486   -0.02307
 34 Pd    0.00227   -0.00469    0.02074
 35 Pd    0.00010   -0.00229   -0.00482
 36 Pd    0.01456   -0.01806   -0.01442
 37 Pd   -0.00066   -0.00027    0.00121
 38 Pd   -0.00698   -0.01342   -0.01209
 39 Pd   -0.00367    0.00248   -0.01282
 40 Pd   -0.00391    0.02152   -0.00707
 41 Au   -0.01094   -0.00888   -0.02719
 42 Pd    0.00050    0.00996   -0.00126
 43 Pd    0.00226   -0.00656   -0.01716
 44 Au   -0.01315   -0.00826   -0.04724
 45 Pd    0.00546    0.00458    0.02601
 46 Pd   -0.00918    0.00160   -0.01292
 47 Pd    0.00745    0.01051   -0.01137
 48 Au   -0.00528    0.00753    0.01424
 49 Pd   -0.00347    0.00846    0.01507
 50 Au    0.00233    0.00235    0.02001
 51 Pd   -0.00119    0.00188    0.03006
 52 Pd   -0.00227    0.00042    0.01337
 53 Pd    0.01526    0.00492    0.00518
 54 Pd    0.00154    0.01183    0.00852
 55 Pd    0.00066    0.00384   -0.00369
 56 Pd    0.01421    0.00715   -0.02565
 57 Au   -0.03119    0.00201    0.00590
 58 Pd    0.00390   -0.00470    0.00044
 59 Au    0.01426   -0.00678   -0.00144
 60 Au   -0.00347    0.00810   -0.01164
 61 Pd    0.01614   -0.01807    0.01802
 62 Pd   -0.00030    0.00083    0.01072
 63 Pd   -0.02287   -0.01179    0.01490

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    52.938    52.938   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    272.095   272.095   1.1% |
Hamiltonian:                                36.650     0.138   0.0% |
 Atomic:                                     8.643     6.834   0.0% |
  XC Correction:                             1.809     1.809   0.0% |
 Calculate atomic Hamiltonians:             21.237    21.237   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.544     6.544   0.0% |
LCAO initialization:                       283.208     0.673   0.0% |
 LCAO eigensolver:                          15.791     0.006   0.0% |
  Calculate projections:                     0.215     0.215   0.0% |
  DenseAtomicCorrection:                     0.164     0.164   0.0% |
  Distribute overlap matrix:                 0.061     0.061   0.0% |
  Orbital Layouts:                           1.578     1.578   0.0% |
  Potential matrix:                         13.626    13.626   0.1% |
  Sum over cells:                            0.141     0.141   0.0% |
 LCAO to grid:                             262.629   262.629   1.1% |
 Set positions (LCAO WFS):                   4.115     0.829   0.0% |
  Basic WFS set positions:                   0.016     0.016   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     2.372     2.372   0.0% |
  ST tci:                                    0.728     0.728   0.0% |
  mktci:                                     0.170     0.170   0.0% |
PWDescriptor:                                0.939     0.939   0.0% |
Redistribute:                                0.095     0.095   0.0% |
SCF-cycle:                               23105.832  1412.639   5.9% |-|
 Davidson:                               19364.646  3979.236  16.7% |------|
  Apply H:                                1586.448  1554.426   6.5% |--|
   HMM T:                                   32.022    32.022   0.1% |
  Subspace diag:                          3119.074     0.046   0.0% |
   calc_h_matrix:                         2158.764   613.574   2.6% ||
    Apply H:                              1545.190  1512.900   6.3% |--|
     HMM T:                                 32.290    32.290   0.1% |
   diagonalize:                             75.724    75.724   0.3% |
   rotate_psi:                             884.540   884.540   3.7% ||
  calc. matrices:                         6870.516  3699.708  15.5% |-----|
   Apply H:                               3170.807  3106.138  13.0% |----|
    HMM T:                                  64.669    64.669   0.3% |
  diagonalize:                            2263.547  2263.547   9.5% |---|
  rotate_psi:                             1545.825  1545.825   6.5% |--|
 Density:                                 1481.996     0.009   0.0% |
  Atomic density matrices:                   3.842     3.842   0.0% |
  Mix:                                     592.128   592.128   2.5% ||
  Multipole moments:                         0.164     0.164   0.0% |
  Pseudo density:                          885.852   885.843   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              775.911     3.073   0.0% |
  Atomic:                                  139.769    95.576   0.4% |
   XC Correction:                           44.193    44.193   0.2% |
  Calculate atomic Hamiltonians:           482.046   482.046   2.0% ||
  Communicate:                               0.578     0.578   0.0% |
  Poisson:                                   1.668     1.668   0.0% |
  XC 3D grid:                              148.777   148.777   0.6% |
 Orthonormalize:                            70.640     0.003   0.0% |
  calc_s_matrix:                            11.675    11.675   0.0% |
  inverse-cholesky:                          1.752     1.752   0.0% |
  projections:                              39.305    39.305   0.2% |
  rotate_psi_s:                             17.904    17.904   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      95.870    95.870   0.4% |
-------------------------------------------------------------------
Total:                                             23847.630 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:48:58 2023
