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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 13:33:30 2023
Arch:   x86_64
Pid:    32832
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.21 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    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 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 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 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 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 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 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:41:47  -239.853355
iter:   2 13:44:54  -222.764165  -1.30  -1.20
iter:   3 13:48:03  -224.618842  -1.35  -1.27
iter:   4 13:51:13  -224.343650  -0.96  -1.29
iter:   5 13:54:24  -204.715805  -0.83  -1.38
iter:   6 13:57:36  -193.831904  -1.86  -1.73
iter:   7 14:00:44  -188.143180  -1.84  -1.79
iter:   8 14:03:51  -187.357098  -2.50  -1.83
iter:   9 14:06:58  -187.281065  -2.09  -1.91
iter:  10 14:10:03  -185.610546  -2.59  -2.01
iter:  11 14:13:22  -185.445764  -3.08  -2.12
iter:  12 14:16:33  -185.292608c -3.07  -2.17
iter:  13 14:19:45  -185.073436c -2.95  -2.24
iter:  14 14:22:56  -185.088213c -3.22  -2.38
iter:  15 14:26:07  -185.194753c -3.67  -2.46
iter:  16 14:29:22  -185.098764c -3.51  -2.44
iter:  17 14:32:34  -185.015662c -3.83  -2.52
iter:  18 14:35:45  -184.977145c -3.86  -2.67
iter:  19 14:39:00  -184.963531c -4.23  -2.83
iter:  20 14:42:16  -184.959157c -4.63  -2.98
iter:  21 14:45:33  -184.965980c -4.53  -3.05
iter:  22 14:48:48  -184.954601c -4.76  -3.03
iter:  23 14:52:03  -184.951737c -4.83  -3.16
iter:  24 14:55:18  -184.947075c -5.20  -3.32
iter:  25 14:58:34  -184.946744c -5.61  -3.41
iter:  26 15:01:48  -184.946595c -5.79  -3.46
iter:  27 15:05:04  -184.947088c -5.88  -3.49
iter:  28 15:08:19  -184.947049c -5.87  -3.49
iter:  29 15:11:38  -184.947013c -5.94  -3.48
iter:  30 15:14:58  -184.946545c -6.21  -3.57
iter:  31 15:18:14  -184.946892c -6.03  -3.59
iter:  32 15:21:30  -184.947074c -6.28  -3.68
iter:  33 15:24:44  -184.947275c -6.45  -3.75
iter:  34 15:27:57  -184.947100c -6.68  -3.79
iter:  35 15:31:11  -184.947211c -6.52  -3.84
iter:  36 15:34:25  -184.946753c -6.44  -3.95
iter:  37 15:37:40  -184.946786c -6.52  -4.03c
iter:  38 15:40:57  -184.946750c -7.01  -4.21c
iter:  39 15:44:09  -184.946725c -7.33  -4.27c
iter:  40 15:47:21  -184.946660c -7.64c -4.29c

Converged after 40 iterations.

Dipole moment: (-27.827140, -0.246578, -0.000318) |e|*Ang

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

Kinetic:       -313.428929
Potential:      +44.318132
External:        +0.000000
XC:             +90.129329
Entropy (-ST):   -3.465620
Local:           -4.232383
--------------------------
Free energy:   -186.679470
Extrapolated:  -184.946660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43511    1.42132
  0   476     -0.41861    1.35116
  0   477     -0.40240    1.27819
  0   478     -0.38498    1.19608

  1   475     -0.38262    1.18469
  1   476     -0.37538    1.14950
  1   477     -0.34373    0.99239
  1   478     -0.32871    0.91746


Fermi level: -0.34525

No gap

Forces in eV/Ang:
  0 Pd    0.00083   -0.01127    0.06424
  1 Pd   -0.29265    0.08045   -0.07128
  2 Au   -0.09474   -0.20084   -0.44427
  3 Au    0.10889   -0.06830   -0.66481
  4 Pd    0.28550    0.03783    0.20478
  5 Pd   -0.05647   -0.16410    0.06952
  6 Au   -0.30979   -0.07871    0.23180
  7 Pd   -0.24318   -0.07467    0.20245
  8 Pd   -0.31005    0.19985   -0.09155
  9 Pd   -0.15292    0.06628    0.06830
 10 Au   -0.12777    0.33899   -0.27437
 11 Pd    0.21348    0.19458   -0.28764
 12 Pd    0.20374    0.12199   -0.07860
 13 Au    0.32158    0.06852    0.64225
 14 Au   -0.09556    0.19735    0.44384
 15 Pd   -0.27803    0.15840    0.15257
 16 Pd   -0.29265    0.17504   -0.21189
 17 Pd   -0.00000    0.09340   -0.07368
 18 Au    0.23974    0.11157   -0.63186
 19 Pd   -0.02886    0.02787    0.03332
 20 Pd   -0.16860   -0.02750    0.05757
 21 Pd    0.11972    0.06297    0.19449
 22 Pd    0.07457    0.14228    0.08070
 23 Au   -0.03859    0.32669    0.22504
 24 Pd    0.07983    0.17932   -0.06694
 25 Pd   -0.30122   -0.05952   -0.22672
 26 Pd   -0.11583   -0.11560    0.07482
 27 Au   -0.13068   -0.38831   -0.41072
 28 Au    0.22215   -0.25918    0.84691
 29 Pd   -0.00690   -0.31633    0.06913
 30 Au   -0.33515    0.04900    0.64757
 31 Pd   -0.00659   -0.00270   -0.02995
 32 Pd   -0.01018   -0.17058   -0.10311
 33 Pd    0.13192    0.10243   -0.10900
 34 Au    0.12669   -0.07585   -0.56970
 35 Pd    0.09351    0.09993    0.08244
 36 Pd   -0.07952   -0.15927    0.08160
 37 Pd    0.30177    0.04789    0.21937
 38 Pd    0.03625    0.03727    0.06419
 39 Au    0.00598    0.01587    0.02835
 40 Pd    0.39778    0.00086   -0.08455
 41 Pd    0.02626   -0.06419    0.06396
 42 Pd   -0.03883    0.01188   -0.03370
 43 Pd   -0.08017    0.01987    0.13175
 44 Pd   -0.14196   -0.00126   -0.11602
 45 Pd   -0.06868    0.10874   -0.10172
 46 Pd   -0.02842    0.01411   -0.14986
 47 Pd    0.14583   -0.01393   -0.09465
 48 Pd    0.05912   -0.05215   -0.03269
 49 Pd    0.07926   -0.02779   -0.02931
 50 Pd    0.06707   -0.03645   -0.01060
 51 Pd   -0.04517   -0.11885    0.04704
 52 Pd    0.02516   -0.12036    0.20475
 53 Pd   -0.09334    0.14377    0.07165
 54 Pd    0.05539   -0.09547   -0.09030
 55 Au   -0.00471   -0.02180   -0.01286
 56 Pd    0.15969   -0.14752    0.07199
 57 Pd    0.37967   -0.33628   -0.07263
 58 Pd   -0.10532    0.07115    0.12008
 59 Pd    0.02380    0.01556   -0.05196
 60 Pd   -0.13124    0.01034   -0.10128
 61 Pd   -0.07588    0.11517   -0.11024
 62 Pd    0.20472   -0.11826   -0.05776
 63 Pd    0.08744   -0.11984   -0.06571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702355   -0.001127   10.006424    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.091771    2.465417    9.992872    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.530327   -0.020084    9.955573    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969454    2.450542    9.933519    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.405879    3.280279   12.337311    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952918    0.802714   12.323784    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.508822    3.268625   12.340013    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096718    0.811657   12.337077    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.508796    1.658233   14.624511    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943273    4.102248   14.640495    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.364552    1.672147   14.606228    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.817442    4.115078   14.604901    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235232    4.926943   16.942638    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.828252    2.464224   17.014723    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367774    4.934479   16.994882    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.930762    2.473212   16.965754    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.510535    4.932248    9.978811    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.381456    9.992632    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.401303    4.925901    9.936814    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793208    7.374904   10.003332    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.197998    8.188491   12.322589    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808066    5.740165   12.336281    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384786    8.205468   12.324902    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.954706    5.766538   12.339336    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.385313    6.570924   14.626971    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.765971    9.004412   14.610993    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203276    6.541432   14.641147    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.620555    8.971533   14.592594    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.399544   -0.025918   17.035189    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632933    7.340483   16.957411    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.506285    0.004900   17.015254    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795435    7.371846   16.947502    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376312   -0.017058    9.989689    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.809286    2.467615    9.989100    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.877412   -0.007585    9.943030    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292858    2.467365   10.008244    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694320    3.260569   12.324992    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.313684    0.823913   12.338770    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218484    3.280223   12.323252    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796692    0.820711   12.319668    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.254636    1.638334   14.625210    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636248    4.089201   14.640062    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698389    1.639436   14.630295    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113019    4.097607   14.646840    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525605    4.914618   16.938895    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114168    2.468246   16.940326    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699430    4.916155   16.935511    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298090    2.455979   16.941033    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220770    4.909529    9.996731    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641548    7.369337    9.997069    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708979    4.911099    9.998940    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116520    7.360231   10.004704    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542317    8.179204   12.337308    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111703    5.748245   12.323998    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057926    8.181693   12.307803    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633151    5.731688   12.315546    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068356    6.538240   14.640864    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.509119    8.976737   14.626402    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529269    6.560107   14.645673    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960945    9.011920   14.628470    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.689147    0.001034   16.940369    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950977    7.383633   16.939474    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.885215   -0.011826   16.944722    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129781    7.360132   16.943927    ( 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 15:52:03  -196.665096  -1.40
iter:   2 15:55:22  -207.289226  -1.48  -1.81
iter:   3 15:58:43  -189.477083  -1.87  -1.69
iter:   4 16:02:04  -186.577027  -2.56  -2.02
iter:   5 16:05:24  -185.790432  -2.99  -2.28
iter:   6 16:08:46  -185.499153  -3.35  -2.41
iter:   7 16:12:07  -185.397778c -3.39  -2.59
iter:   8 16:15:26  -185.356273c -3.76  -2.69
iter:   9 16:18:49  -185.336775c -3.84  -2.81
iter:  10 16:22:12  -185.327977c -4.42  -2.94
iter:  11 16:25:33  -185.318988c -4.80  -3.00
iter:  12 16:28:53  -185.315345c -4.66  -3.11
iter:  13 16:32:09  -185.319652c -4.78  -3.22
iter:  14 16:35:23  -185.313973c -4.97  -3.21
iter:  15 16:38:38  -185.314118c -5.33  -3.41
iter:  16 16:41:54  -185.315242c -5.29  -3.41
iter:  17 16:45:17  -185.312144c -5.42  -3.45
iter:  18 16:48:32  -185.311519c -5.70  -3.60
iter:  19 16:51:51  -185.311037c -6.00  -3.71
iter:  20 16:55:08  -185.311276c -6.22  -3.83
iter:  21 16:58:26  -185.310946c -6.09  -3.83
iter:  22 17:01:46  -185.311776c -5.91  -4.00c
iter:  23 17:05:07  -185.311040c -6.63  -3.91
iter:  24 17:08:28  -185.311086c -7.05  -4.19c
iter:  25 17:11:45  -185.311120c -7.15  -4.29c
iter:  26 17:15:00  -185.311178c -7.18  -4.30c
iter:  27 17:18:14  -185.311173c -7.35  -4.37c
iter:  28 17:21:26  -185.311283c -7.37  -4.42c
iter:  29 17:24:40  -185.311196c -7.22  -4.44c
iter:  30 17:27:55  -185.311271c -7.37  -4.37c
iter:  31 17:31:12  -185.311291c -7.70c -4.73c

Converged after 31 iterations.

Dipole moment: (-31.300056, 2.445410, -0.001799) |e|*Ang

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

Kinetic:       -328.520147
Potential:      +56.699896
External:        +0.000000
XC:             +92.505619
Entropy (-ST):   -3.473420
Local:           -4.259949
--------------------------
Free energy:   -187.048001
Extrapolated:  -185.311291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44100    1.41068
  0   476     -0.42777    1.35421
  0   477     -0.40852    1.26736
  0   478     -0.39358    1.19673

  1   475     -0.38962    1.17759
  1   476     -0.38382    1.14937
  1   477     -0.34854    0.97412
  1   478     -0.33574    0.91035


Fermi level: -0.35372

No gap

Forces in eV/Ang:
  0 Pd   -0.00625    0.01435    0.04989
  1 Pd   -0.04068   -0.00434    0.01373
  2 Au   -0.04413    0.00824   -0.17659
  3 Au   -0.02051    0.04615   -0.17023
  4 Pd   -0.08901    0.20301   -0.25003
  5 Pd   -0.13581    0.00819   -0.21679
  6 Au    0.08678    0.04354   -0.23480
  7 Pd    0.02934   -0.04880   -0.06925
  8 Pd   -0.07958   -0.14460    0.14796
  9 Pd   -0.00160    0.15354    0.09640
 10 Au    0.02131   -0.11995    0.42472
 11 Pd    0.03365    0.02092    0.16910
 12 Pd    0.03506    0.01136   -0.04058
 13 Au    0.02623    0.01515    0.16216
 14 Au    0.01226    0.02203    0.15291
 15 Pd   -0.01338   -0.03536    0.01442
 16 Pd   -0.01205    0.01726    0.02003
 17 Pd    0.00443    0.00270    0.00435
 18 Au   -0.03236    0.04119   -0.18878
 19 Pd   -0.01005   -0.02185    0.05567
 20 Pd   -0.10301   -0.01452   -0.13615
 21 Pd   -0.04754    0.03834   -0.08263
 22 Pd   -0.01877    0.02176   -0.07117
 23 Au    0.06151   -0.10494   -0.14291
 24 Pd   -0.00779    0.00168    0.08883
 25 Pd   -0.01616    0.04305    0.07990
 26 Pd    0.00438   -0.04412    0.05958
 27 Au    0.03847    0.06191    0.29917
 28 Au   -0.03856   -0.02561    0.15758
 29 Pd    0.00012   -0.01653   -0.01035
 30 Au    0.01999   -0.02560    0.15559
 31 Pd   -0.00502    0.03202   -0.03203
 32 Pd    0.02845   -0.05936   -0.03275
 33 Pd    0.07847   -0.00101   -0.02860
 34 Au    0.03199    0.00209   -0.18218
 35 Pd    0.00131    0.01521    0.07660
 36 Pd   -0.06572    0.01905    0.07030
 37 Pd   -0.04883   -0.05541   -0.05511
 38 Pd    0.07096   -0.02325   -0.02237
 39 Au    0.16046   -0.10565   -0.13723
 40 Pd   -0.00986    0.00870    0.06155
 41 Pd    0.04350    0.00380   -0.00744
 42 Pd    0.02484    0.02651    0.06773
 43 Pd   -0.09942    0.05607    0.03077
 44 Pd   -0.07536    0.02590   -0.02665
 45 Pd   -0.07525    0.04885   -0.02530
 46 Pd   -0.00979   -0.00919   -0.02292
 47 Pd    0.10290   -0.00483   -0.01852
 48 Pd    0.06561    0.00153   -0.00112
 49 Pd    0.01600   -0.04825   -0.00670
 50 Pd    0.00644   -0.01576    0.01591
 51 Pd    0.00861   -0.01923    0.02923
 52 Pd    0.03049    0.13060   -0.07299
 53 Pd   -0.02370   -0.02537    0.04961
 54 Pd    0.04624   -0.03450   -0.07506
 55 Au    0.01951   -0.01289    0.02516
 56 Pd    0.00703   -0.07965    0.01538
 57 Pd   -0.04798    0.06470    0.08594
 58 Pd    0.01801   -0.05973    0.08728
 59 Pd    0.02831   -0.01063   -0.03866
 60 Pd   -0.06350    0.00814   -0.07693
 61 Pd   -0.02255    0.04531   -0.07469
 62 Pd    0.07044   -0.02003   -0.04567
 63 Pd    0.02490   -0.07222    0.02655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701716    0.000160   10.012858    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.081977    2.466486    9.992958    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.523919   -0.023025    9.928696    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969371    2.454074    9.903132    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.401977    3.302224   12.315043    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937648    0.800463   12.302431    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.512031    3.271688   12.319849    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095182    0.805141   12.333669    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.494605    1.646896   14.638249    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940211    4.119559   14.651868    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.364362    1.666022   14.645446    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.825002    4.120950   14.617138    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242755    4.930440   16.936907    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.837083    2.467105   17.043839    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367247    4.940519   17.019274    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.924100    2.472514   16.970151    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.503735    4.937366    9.976894    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959028    7.383506    9.991692    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.402458    4.932321    9.905111    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791611    7.373147   10.009785    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.184035    8.186452   12.309442    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805361    5.745366   12.331323    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384235    8.210437   12.318988    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.960407    5.761749   12.328653    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386010    6.574495   14.634993    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.758579    9.007786   14.615056    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201541    6.534630   14.648794    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622104    8.970655   14.616102    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.399718   -0.033502   17.067700    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632814    7.332766   16.957638    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.502031    0.003151   17.043784    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794785    7.375143   16.943586    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379094   -0.026494    9.984313    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.819989    2.469449    9.984046    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.883157   -0.008803    9.913194    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294765    2.470848   10.017815    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.685942    3.259547   12.333888    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.314291    0.819026   12.337160    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.226590    3.278497   12.322129    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.813584    0.809964   12.305854    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.261136    1.639260   14.630046    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.641294    4.088382   14.640494    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700251    1.642433   14.636740    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.101105    4.103846   14.652551    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515037    4.917303   16.933912    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104998    2.475412   16.935755    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697868    4.915462   16.930277    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.311610    2.455210   16.937305    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.228750    4.908701    9.995995    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644722    7.363765    9.995814    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710922    4.908761   10.000403    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116565    7.355970   10.008651    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545981    8.190582   12.333551    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.107458    5.748313   12.330542    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063810    8.176279   12.298245    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.635102    5.729928   12.317934    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.072115    6.527118   14.643835    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.511290    8.977136   14.634013    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529157    6.555208   14.657073    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964356    9.011103   14.623444    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.680023    0.002080   16.930407    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947183    7.390551   16.929577    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.896456   -0.016159   16.938852    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134040    7.350312   16.945460    ( 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 17:35:51  -187.950378  -2.05
iter:   2 17:39:03  -187.577402  -2.24  -2.16
iter:   3 17:42:15  -188.127472  -2.52  -2.18
iter:   4 17:45:29  -185.504208  -3.18  -2.10
iter:   5 17:48:41  -185.431552  -3.85  -2.80
iter:   6 17:51:54  -185.410672c -4.09  -2.94
iter:   7 17:55:07  -185.401936c -4.52  -3.03
iter:   8 17:58:23  -185.393473c -4.35  -3.14
iter:   9 18:01:39  -185.391790c -4.78  -3.30
iter:  10 18:04:55  -185.396323c -5.35  -3.38
iter:  11 18:08:10  -185.390706c -5.45  -3.28
iter:  12 18:11:26  -185.390492c -5.52  -3.52
iter:  13 18:14:42  -185.390310c -5.42  -3.63
iter:  14 18:17:59  -185.390443c -6.02  -3.77
iter:  15 18:21:14  -185.390182c -6.27  -3.86
iter:  16 18:24:30  -185.391941c -5.92  -3.88
iter:  17 18:27:49  -185.390093c -6.06  -3.65
iter:  18 18:31:09  -185.389864c -6.36  -3.99
iter:  19 18:34:26  -185.389819c -6.76  -4.16c
iter:  20 18:37:45  -185.389810c -6.85  -4.28c
iter:  21 18:41:06  -185.389766c -7.20  -4.36c
iter:  22 18:44:24  -185.389980c -6.75  -4.42c
iter:  23 18:47:43  -185.389767c -7.27  -4.17c
iter:  24 18:51:04  -185.389768c -7.92c -4.53c

Converged after 24 iterations.

Dipole moment: (-30.358397, 3.404728, 0.000866) |e|*Ang

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

Kinetic:       -334.394629
Potential:      +61.585185
External:        +0.000000
XC:             +93.447095
Entropy (-ST):   -3.472730
Local:           -4.291056
--------------------------
Free energy:   -187.126133
Extrapolated:  -185.389768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44529    1.40894
  0   476     -0.43088    1.34723
  0   477     -0.41246    1.26383
  0   478     -0.39810    1.19582

  1   475     -0.39468    1.17934
  1   476     -0.38867    1.15010
  1   477     -0.35054    0.96063
  1   478     -0.34030    0.90967


Fermi level: -0.35842

No gap

Forces in eV/Ang:
  0 Pd   -0.00920    0.01534   -0.00755
  1 Pd    0.00159   -0.01671    0.00590
  2 Au   -0.00173    0.03168   -0.13597
  3 Au   -0.00613    0.01335   -0.11960
  4 Pd   -0.02218   -0.05534   -0.03713
  5 Pd    0.02963    0.02806   -0.02075
  6 Au    0.04783   -0.01228   -0.03410
  7 Pd    0.04759    0.02922   -0.05293
  8 Pd    0.03181   -0.04017    0.01114
  9 Pd    0.02527   -0.00535   -0.00056
 10 Au    0.02943   -0.03084    0.01600
 11 Pd   -0.06302   -0.07685    0.09562
 12 Pd    0.00188   -0.03019    0.02470
 13 Au    0.01381   -0.00156    0.10188
 14 Au    0.00319   -0.01466    0.09692
 15 Pd   -0.00044   -0.01148    0.04236
 16 Pd    0.02065    0.00275   -0.00430
 17 Pd   -0.00344   -0.00752   -0.01494
 18 Au   -0.02666    0.01025   -0.14644
 19 Pd   -0.00759   -0.02311   -0.02034
 20 Pd    0.04095    0.01699    0.00824
 21 Pd   -0.02631   -0.00790   -0.05150
 22 Pd   -0.05136   -0.04372   -0.01477
 23 Au   -0.00400   -0.00308   -0.07265
 24 Pd   -0.01596   -0.02866    0.01733
 25 Pd    0.06831    0.00644    0.05748
 26 Pd    0.03173    0.05000   -0.04073
 27 Au    0.01551    0.05818    0.07700
 28 Au   -0.00360   -0.01393    0.11737
 29 Pd    0.01685    0.02344    0.02571
 30 Au    0.01597   -0.01355    0.10422
 31 Pd   -0.00610    0.03116    0.00404
 32 Pd    0.01284   -0.00086   -0.04355
 33 Pd    0.02449   -0.00988   -0.02600
 34 Au    0.00941    0.00794   -0.13208
 35 Pd   -0.00224   -0.01518    0.03326
 36 Pd    0.03857   -0.00561    0.05253
 37 Pd   -0.04055   -0.02414   -0.04602
 38 Pd   -0.03687   -0.01676    0.02493
 39 Au   -0.07324    0.06905    0.02219
 40 Pd   -0.08707    0.01584    0.03659
 41 Pd   -0.01031   -0.00639   -0.01783
 42 Pd    0.00596    0.00160   -0.02145
 43 Pd    0.03226   -0.04046   -0.09098
 44 Pd   -0.01710   -0.00615    0.04481
 45 Pd   -0.01717    0.00919    0.03556
 46 Pd   -0.02245    0.00048    0.05838
 47 Pd    0.01941    0.01216    0.02646
 48 Pd    0.02741    0.01424   -0.00420
 49 Pd   -0.00918   -0.03196   -0.01750
 50 Pd    0.00321   -0.00917    0.01814
 51 Pd    0.03520   -0.00307    0.00141
 52 Pd    0.04619    0.00505   -0.05014
 53 Pd    0.05834   -0.03094    0.04078
 54 Pd   -0.04646    0.03458    0.06119
 55 Au   -0.02843    0.03461    0.03057
 56 Pd   -0.03768    0.04756   -0.01462
 57 Pd   -0.08494    0.06365    0.05089
 58 Pd    0.03483    0.00101   -0.06800
 59 Pd   -0.00344   -0.01226   -0.07518
 60 Pd    0.00311    0.00303   -0.01824
 61 Pd    0.00513    0.00333   -0.01503
 62 Pd   -0.01933    0.01895   -0.00911
 63 Pd   -0.01976   -0.00944    0.05074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700392    0.002394   10.014179    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.077918    2.465101    9.993407    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.521334   -0.020886    9.901820    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969055    2.456511    9.876252    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.399265    3.302319   12.304505    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936361    0.802525   12.293613    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.517583    3.270783   12.310444    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.099530    0.806415   12.326972    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.492837    1.639322   14.643451    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941727    4.124501   14.655584    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367379    1.661789   14.658296    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.820481    4.114128   14.631437    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246165    4.928321   16.937850    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.842863    2.468090   17.068052    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367071    4.941411   17.040581    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.920815    2.471561   16.977362    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.502940    4.940022    9.974874    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958748    7.383608    9.989252    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.400553    4.936029    9.874665    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790063    7.369882   10.009407    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.184064    8.187799   12.306661    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801803    5.746261   12.324292    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378065    8.207190   12.315698    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.961502    5.761289   12.317392    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.384600    6.572830   14.639305    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.763429    9.009362   14.622411    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204418    6.538199   14.646451    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.623931    8.975889   14.631049    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.400274   -0.038649   17.095733    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634822    7.331932   16.961165    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.501261    0.001155   17.068128    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793808    7.379978   16.942752    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381485   -0.030225    9.976864    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.826852    2.469233    9.978831    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.886618   -0.008524    9.885353    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295473    2.470476   10.025198    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687775    3.257865   12.343432    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.310773    0.814758   12.331938    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.224700    3.276065   12.325124    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.809789    0.815224   12.304461    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.254115    1.641497   14.635673    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.641688    4.087072   14.638706    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701391    1.643600   14.635938    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.101071    4.100870   14.643674    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.509083    4.917365   16.937399    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.099777    2.479208   16.938291    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694505    4.915367   16.935212    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.318773    2.456411   16.939011    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.234825    4.909977    9.995114    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644905    7.358003    9.993150    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.712199    4.906759   10.003039    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120716    7.353777   10.010238    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552896    8.194187   12.327100    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112933    5.745140   12.337875    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060138    8.178462   12.302451    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.632184    5.733552   12.322374    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.069314    6.528924   14.643255    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.503124    8.983657   14.642303    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532960    6.554130   14.652723    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965081    9.009410   14.612429    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.677044    0.002819   16.924672    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946325    7.393578   16.924218    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.898403   -0.015663   16.935682    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133291    7.345623   16.951893    ( 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 18:55:54  -185.907030  -2.66
iter:   2 18:59:14  -185.786389  -2.87  -2.45
iter:   3 19:02:33  -185.965517c -3.34  -2.61
iter:   4 19:05:55  -185.438469  -3.88  -2.44
iter:   5 19:09:19  -185.431146  -4.68  -3.11
iter:   6 19:12:41  -185.425978c -4.63  -3.22
iter:   7 19:16:02  -185.424652c -5.15  -3.38
iter:   8 19:19:24  -185.423535c -5.35  -3.50
iter:   9 19:22:41  -185.424035c -5.76  -3.58
iter:  10 19:26:01  -185.424867c -5.57  -3.64
iter:  11 19:29:17  -185.424463c -5.69  -3.59
iter:  12 19:32:27  -185.423337c -5.96  -3.65
iter:  13 19:35:41  -185.423250c -6.38  -3.98
iter:  14 19:38:56  -185.423025c -6.74  -4.02c
iter:  15 19:42:15  -185.423098c -6.89  -4.10c
iter:  16 19:45:31  -185.422888c -6.81  -4.15c
iter:  17 19:48:49  -185.422921c -6.79  -4.15c
iter:  18 19:52:07  -185.422806c -6.96  -4.16c
iter:  19 19:55:24  -185.422780c -7.32  -4.35c
iter:  20 19:58:44  -185.422701c -7.32  -4.42c
iter:  21 20:02:03  -185.422772c -7.42c -4.49c

Converged after 21 iterations.

Dipole moment: (-28.607100, 3.960345, 0.001629) |e|*Ang

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

Kinetic:       -340.414403
Potential:      +66.596014
External:        +0.000000
XC:             +94.437364
Entropy (-ST):   -3.466385
Local:           -4.308554
--------------------------
Free energy:   -187.155965
Extrapolated:  -185.422772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44915    1.40799
  0   476     -0.43309    1.33894
  0   477     -0.41712    1.26642
  0   478     -0.40147    1.19235

  1   475     -0.39876    1.17929
  1   476     -0.39211    1.14693
  1   477     -0.35319    0.95343
  1   478     -0.34364    0.90592


Fermi level: -0.36251

No gap

Forces in eV/Ang:
  0 Pd    0.00451   -0.00263   -0.03097
  1 Pd    0.01885   -0.00302   -0.01031
  2 Au    0.02597    0.00355   -0.05213
  3 Au    0.01178   -0.00436   -0.05644
  4 Pd   -0.01486   -0.05403   -0.00665
  5 Pd    0.03645    0.01607   -0.00532
  6 Au    0.06289   -0.03780    0.01327
  7 Pd    0.03794   -0.00989   -0.02369
  8 Pd    0.06971    0.00951   -0.01232
  9 Pd    0.03334   -0.06227   -0.01672
 10 Au   -0.01766    0.01881   -0.02168
 11 Pd   -0.06861   -0.03104    0.03619
 12 Pd   -0.01944   -0.00717    0.02345
 13 Au   -0.01733   -0.01957    0.06352
 14 Au   -0.00431   -0.01653    0.04247
 15 Pd    0.01164   -0.00827    0.03104
 16 Pd    0.01705   -0.01657   -0.02960
 17 Pd   -0.00133    0.00228   -0.05634
 18 Au    0.00068   -0.03151   -0.07209
 19 Pd    0.00617    0.00840   -0.03267
 20 Pd    0.03959    0.06575    0.01165
 21 Pd   -0.03019   -0.05375   -0.00955
 22 Pd    0.03398   -0.01958    0.01449
 23 Au    0.02472   -0.03390   -0.02398
 24 Pd    0.01700   -0.05423   -0.01586
 25 Pd    0.05706   -0.00211   -0.00375
 26 Pd   -0.01396    0.02099   -0.02656
 27 Au   -0.00721    0.06507    0.01313
 28 Au    0.00536    0.02249    0.08178
 29 Pd   -0.00052    0.01854    0.04128
 30 Au    0.01433    0.01470    0.06546
 31 Pd    0.00480   -0.00741    0.01586
 32 Pd    0.00328    0.01256   -0.01835
 33 Pd   -0.01244    0.00287   -0.02164
 34 Au   -0.03014    0.01094   -0.04851
 35 Pd    0.00024   -0.01015    0.01347
 36 Pd    0.02724    0.00021    0.00173
 37 Pd   -0.04578    0.00666   -0.02298
 38 Pd   -0.05103    0.02060    0.03795
 39 Au   -0.05460    0.01078   -0.00394
 40 Pd   -0.05208    0.00470    0.02407
 41 Pd   -0.03793    0.00514    0.00260
 42 Pd   -0.01706   -0.03525   -0.04172
 43 Pd    0.06592   -0.03166   -0.02374
 44 Pd    0.00648   -0.01300    0.02093
 45 Pd    0.02400   -0.01084    0.02758
 46 Pd   -0.00432    0.00545    0.03127
 47 Pd   -0.02207    0.00435    0.03046
 48 Pd   -0.00671   -0.00184    0.00397
 49 Pd   -0.00404    0.00653   -0.00340
 50 Pd    0.00633   -0.00265    0.04070
 51 Pd    0.01362    0.01083    0.01761
 52 Pd   -0.05373    0.02539   -0.03482
 53 Pd    0.01855    0.00874    0.00280
 54 Pd   -0.01682    0.04669    0.04931
 55 Au   -0.00314   -0.00147   -0.00154
 56 Pd   -0.00460    0.04788    0.01028
 57 Pd   -0.03935    0.01770    0.01698
 58 Pd   -0.00674    0.03065   -0.05262
 59 Pd   -0.02056    0.01512   -0.03784
 60 Pd    0.01585    0.00637   -0.00043
 61 Pd   -0.00178   -0.01216   -0.00024
 62 Pd   -0.03352    0.01749    0.00474
 63 Pd   -0.01073    0.00789    0.02110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700392    0.003231   10.011147    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.077176    2.464208    9.992001    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.523024   -0.019933    9.876233    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.970746    2.457637    9.849310    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394835    3.298271   12.294166    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938462    0.805567   12.284467    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.530765    3.265023   12.304200    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107225    0.804087   12.319498    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.500294    1.635108   14.646635    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947104    4.120328   14.656889    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365898    1.661569   14.668650    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.809079    4.107339   14.646092    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246080    4.926934   16.940835    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.844403    2.465991   17.094685    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366222    4.940372   17.061659    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.919909    2.469644   16.986352    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.503970    4.939573    9.968932    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958507    7.384416    9.979042    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.400001    4.933953    9.843381    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790037    7.369406   10.005364    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.187542    8.198433   12.304570    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794847    5.739167   12.318602    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380605    8.203629   12.315313    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.967095    5.754639   12.306354    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386802    6.564166   14.640353    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773195    9.010430   14.625954    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203142    6.541743   14.642747    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.623941    8.988457   14.644669    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.401355   -0.038847   17.127607    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635605    7.332998   16.969318    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.502402    0.002238   17.095005    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794007    7.381616   16.944107    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383638   -0.031777    9.969573    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.830076    2.469947    9.972073    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.884508   -0.006893    9.859338    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296194    2.469390   10.032551    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691212    3.256981   12.349735    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.301996    0.812916   12.325595    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217409    3.277900   12.332234    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.802900    0.817053   12.300375    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.243974    1.643424   14.643000    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636863    4.087155   14.638403    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699575    1.639127   14.630283    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109106    4.095799   14.637117    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.505342    4.915877   16.941272    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.099416    2.480610   16.942881    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692017    4.916045   16.941325    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.321175    2.457480   16.943863    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.238070    4.910091    9.995212    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644977    7.355355    9.991181    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714154    4.904981   10.010977    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124738    7.353682   10.014537    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548161    8.202180   12.317893    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117452    5.745106   12.342889    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057036    8.185759   12.310207    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.630796    5.734565   12.324586    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068079    6.535083   14.645226    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.493617    8.989515   14.650247    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533572    6.557503   14.644749    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962829    9.010893   14.600525    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.676402    0.004371   16.920045    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.944902    7.394377   16.919804    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.896197   -0.013526   16.933842    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132108    7.342816   16.958421    ( 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 20:07:01  -186.066903  -2.56
iter:   2 20:10:23  -186.834807  -2.68  -2.39
iter:   3 20:13:49  -186.125141  -2.96  -2.29
iter:   4 20:17:11  -185.464307  -3.82  -2.40
iter:   5 20:20:41  -185.455184  -4.52  -3.05
iter:   6 20:24:07  -185.448384c -4.48  -3.13
iter:   7 20:27:30  -185.445285c -4.80  -3.23
iter:   8 20:30:57  -185.442906c -5.19  -3.38
iter:   9 20:34:22  -185.442599c -5.70  -3.49
iter:  10 20:37:40  -185.442723c -5.45  -3.56
iter:  11 20:41:02  -185.444197c -5.57  -3.65
iter:  12 20:44:23  -185.442057c -5.97  -3.59
iter:  13 20:47:41  -185.441778c -6.51  -3.86
iter:  14 20:51:01  -185.441620c -6.37  -3.94
iter:  15 20:54:19  -185.441519c -6.37  -4.06c
iter:  16 20:57:34  -185.441344c -6.69  -4.14c
iter:  17 21:00:42  -185.441475c -7.01  -4.30c
iter:  18 21:03:37  -185.441393c -7.20  -4.26c
iter:  19 21:06:37  -185.441398c -7.35  -4.37c
iter:  20 21:09:50  -185.441451c -7.23  -4.48c
iter:  21 21:13:03  -185.441452c -7.61c -4.62c

Converged after 21 iterations.

Dipole moment: (-27.080495, 4.026697, 0.001302) |e|*Ang

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

Kinetic:       -346.364121
Potential:      +71.470384
External:        +0.000000
XC:             +95.506626
Entropy (-ST):   -3.459042
Local:           -4.324820
--------------------------
Free energy:   -187.170973
Extrapolated:  -185.441452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45323    1.40638
  0   476     -0.43664    1.33489
  0   477     -0.42250    1.27069
  0   478     -0.40566    1.19104

  1   475     -0.40252    1.17586
  1   476     -0.39584    1.14331
  1   477     -0.35647    0.94749
  1   478     -0.34742    0.90251


Fermi level: -0.36698

No gap

Forces in eV/Ang:
  0 Pd    0.00404   -0.01841   -0.02198
  1 Pd    0.03872    0.00004   -0.00419
  2 Au    0.02978   -0.00443    0.00704
  3 Au    0.00673   -0.02077   -0.01784
  4 Pd    0.01971   -0.05195    0.00985
  5 Pd    0.03614   -0.00356    0.00065
  6 Au   -0.00877   -0.01481    0.00848
  7 Pd   -0.01281   -0.00233   -0.00270
  8 Pd    0.01961    0.03722   -0.01174
  9 Pd    0.00521   -0.03043   -0.00322
 10 Au    0.00115    0.01657   -0.03760
 11 Pd   -0.02640    0.01008   -0.00525
 12 Pd   -0.02831    0.00686    0.01152
 13 Au   -0.03085   -0.01093    0.02593
 14 Au   -0.01623   -0.00937   -0.00350
 15 Pd    0.02190    0.00301    0.03308
 16 Pd    0.01880   -0.02355   -0.01830
 17 Pd    0.01053    0.00016   -0.02656
 18 Au    0.01497   -0.01800   -0.00728
 19 Pd    0.00970    0.01077   -0.01350
 20 Pd    0.03483    0.00804   -0.00069
 21 Pd    0.01923   -0.02701    0.00164
 22 Pd    0.02899   -0.00946    0.00677
 23 Au   -0.01306    0.03293   -0.00650
 24 Pd    0.00209   -0.01645   -0.01782
 25 Pd    0.00016   -0.01166   -0.01399
 26 Pd   -0.00953    0.00195   -0.00584
 27 Au   -0.01139    0.00383    0.00121
 28 Au   -0.00010    0.02218    0.03552
 29 Pd   -0.01209    0.02194    0.01788
 30 Au    0.00238    0.01368    0.01583
 31 Pd    0.00610   -0.02253    0.00735
 32 Pd   -0.01127    0.01379   -0.01275
 33 Pd   -0.02440    0.00601   -0.01279
 34 Au   -0.02022    0.00927    0.01558
 35 Pd   -0.00546   -0.00384    0.00721
 36 Pd    0.02460   -0.00917   -0.02328
 37 Pd   -0.01044    0.02517   -0.01346
 38 Pd   -0.03254    0.01394    0.02342
 39 Au   -0.01797    0.01614    0.00544
 40 Pd   -0.01612   -0.00026    0.00109
 41 Pd   -0.01032    0.01266    0.03215
 42 Pd   -0.00964   -0.02123   -0.01984
 43 Pd    0.02505   -0.00457    0.03889
 44 Pd    0.02876   -0.00290   -0.02056
 45 Pd    0.02695   -0.02445   -0.01184
 46 Pd    0.01139   -0.00197   -0.02564
 47 Pd   -0.03764    0.00349    0.00214
 48 Pd   -0.03110   -0.00721    0.01290
 49 Pd    0.00575    0.02893    0.02196
 50 Pd    0.00942    0.00729    0.04109
 51 Pd   -0.01499    0.01072    0.01724
 52 Pd   -0.02665   -0.02590   -0.01742
 53 Pd    0.00670    0.01078   -0.02314
 54 Pd   -0.02158    0.00368    0.01650
 55 Au   -0.00137    0.01521   -0.00317
 56 Pd   -0.00816    0.00860    0.02847
 57 Pd    0.00433   -0.00352    0.00172
 58 Pd   -0.00013    0.02350   -0.01902
 59 Pd   -0.01029   -0.00173    0.01190
 60 Pd    0.02321   -0.00047   -0.01027
 61 Pd   -0.00106   -0.01983   -0.01840
 62 Pd   -0.02078   -0.00102    0.01131
 63 Pd   -0.00406    0.02284   -0.00916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700729    0.001443   10.008408    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.081511    2.463864    9.991521    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.526460   -0.019852    9.871690    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.971492    2.455812    9.842031    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395671    3.292368   12.292055    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942439    0.805950   12.281870    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.532538    3.262770   12.302539    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107472    0.803575   12.317204    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.503499    1.637533   14.646712    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948700    4.117110   14.657212    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.366346    1.662254   14.668406    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804056    4.106913   14.649425    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242903    4.927256   16.942591    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.841137    2.464502   17.102647    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364388    4.939034   17.065518    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.922405    2.469346   16.991740    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.506573    4.936822    9.966263    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959693    7.384424    9.974613    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.401079    4.931900    9.836392    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791038    7.370217   10.003407    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.191906    8.200775   12.303470    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795611    5.735273   12.316968    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383610    8.201701   12.315432    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.966613    5.756817   12.302524    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387064    6.560812   14.639157    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.775173    9.009561   14.625949    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202289    6.542713   14.641515    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.623076    8.991617   14.649281    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.401092   -0.036454   17.137352    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634473    7.335986   16.972561    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.503278    0.003643   17.101806    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794652    7.379711   16.944993    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382900   -0.030640    9.966608    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.828289    2.470571    9.969377    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.882121   -0.005483    9.855806    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295584    2.468694   10.035048    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694536    3.255948   12.348720    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.298838    0.815010   12.322335    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212761    3.279415   12.335916    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.800176    0.819218   12.299894    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.239697    1.643844   14.644815    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635213    4.088628   14.641841    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698462    1.636279   14.627488    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112780    4.094557   14.640016    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.507672    4.915450   16.939718    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101912    2.478271   16.942335    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692761    4.915842   16.939635    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.317835    2.458119   16.944917    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.235498    4.909449    9.996690    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645615    7.357789    9.993287    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715525    4.905441   10.017014    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123926    7.354832   10.017234    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545125    8.201050   12.313680    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119289    5.745811   12.341493    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053920    8.187280   12.313300    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.630295    5.736745   12.324959    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.066552    6.536926   14.648682    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.491597    8.991041   14.652498    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534151    6.560264   14.641323    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961479    9.010677   14.599472    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.678740    0.004581   16.917688    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.944560    7.392416   16.916580    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.893629   -0.013246   16.934593    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.131393    7.344658   16.958871    ( 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 21:17:46  -185.599471  -3.29
iter:   2 21:21:01  -186.202428  -3.19  -2.72
iter:   3 21:24:15  -185.557472  -3.48  -2.39
iter:   4 21:27:29  -185.449375  -4.46  -2.81
iter:   5 21:30:43  -185.448233c -5.18  -3.44
iter:   6 21:33:56  -185.446272c -5.33  -3.52
iter:   7 21:37:08  -185.445606c -5.49  -3.64
iter:   8 21:40:21  -185.445451c -6.03  -3.80
iter:   9 21:43:34  -185.445592c -6.35  -3.86
iter:  10 21:46:46  -185.445678c -6.24  -3.93
iter:  11 21:49:58  -185.445658c -6.27  -3.91
iter:  12 21:53:12  -185.445453c -6.86  -4.14c
iter:  13 21:56:26  -185.445551c -7.09  -4.28c
iter:  14 21:59:39  -185.445454c -7.20  -4.29c
iter:  15 22:02:51  -185.445523c -7.24  -4.41c
iter:  16 22:06:05  -185.445431c -7.36  -4.35c
iter:  17 22:09:18  -185.445415c -7.54c -4.56c

Converged after 17 iterations.

Dipole moment: (-26.942301, 3.897187, 0.000623) |e|*Ang

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

Kinetic:       -347.927120
Potential:      +72.771567
External:        +0.000000
XC:             +95.759675
Entropy (-ST):   -3.457952
Local:           -4.320561
--------------------------
Free energy:   -187.174391
Extrapolated:  -185.445415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45425    1.40621
  0   476     -0.43798    1.33612
  0   477     -0.42442    1.27470
  0   478     -0.40618    1.18847

  1   475     -0.40326    1.17434
  1   476     -0.39672    1.14246
  1   477     -0.35729    0.94632
  1   478     -0.34856    0.90294


Fermi level: -0.36804

No gap

Forces in eV/Ang:
  0 Pd    0.00540   -0.01108   -0.00636
  1 Pd    0.01806   -0.00627   -0.00923
  2 Au    0.00268   -0.00475    0.02101
  3 Au    0.00430   -0.00829   -0.00481
  4 Pd   -0.00621    0.00575    0.00794
  5 Pd    0.00112   -0.00904    0.01293
  6 Au   -0.00628    0.00764    0.01599
  7 Pd   -0.01586   -0.01058    0.00762
  8 Pd   -0.00597    0.01922   -0.01448
  9 Pd   -0.00941   -0.00015   -0.02157
 10 Au   -0.00225    0.00194   -0.00742
 11 Pd    0.00358    0.01838   -0.01035
 12 Pd   -0.01822    0.00545    0.00464
 13 Au   -0.01314   -0.00046    0.00334
 14 Au   -0.01006    0.00333   -0.01103
 15 Pd    0.01024    0.00391    0.01528
 16 Pd    0.01366   -0.01159   -0.01402
 17 Pd    0.00736    0.00432   -0.01276
 18 Au    0.00444   -0.00375    0.01824
 19 Pd    0.00904    0.00614    0.00003
 20 Pd    0.00128    0.00138    0.00714
 21 Pd    0.00511   -0.00307    0.00599
 22 Pd    0.01300    0.01062    0.00252
 23 Au    0.00464   -0.00112    0.00475
 24 Pd   -0.00348    0.00327   -0.01842
 25 Pd   -0.01522   -0.00530   -0.01779
 26 Pd   -0.00533   -0.00481    0.00704
 27 Au   -0.00935   -0.00323   -0.00296
 28 Au   -0.00109    0.00787    0.01058
 29 Pd   -0.00839    0.00718    0.00781
 30 Au   -0.00844    0.00611   -0.00426
 31 Pd   -0.00309   -0.01278    0.00024
 32 Pd    0.00085    0.00621   -0.00657
 33 Pd   -0.01258    0.00115   -0.00775
 34 Au   -0.00514    0.00016    0.03162
 35 Pd    0.00109    0.00634    0.00160
 36 Pd   -0.00546    0.00723    0.00248
 37 Pd    0.00221    0.00359    0.00570
 38 Pd    0.01712    0.00965    0.01487
 39 Au    0.01872   -0.02155    0.00086
 40 Pd    0.01438   -0.00103   -0.00250
 41 Pd    0.00802   -0.00049    0.00620
 42 Pd   -0.01075    0.00152   -0.00709
 43 Pd   -0.00840    0.01142    0.01288
 44 Pd    0.01521    0.00800   -0.01802
 45 Pd    0.00504   -0.01759   -0.01518
 46 Pd    0.01169   -0.00416   -0.02006
 47 Pd   -0.02132   -0.00256   -0.01082
 48 Pd   -0.00889   -0.00377    0.00980
 49 Pd    0.00604    0.01119    0.00874
 50 Pd    0.00010    0.00261    0.01882
 51 Pd   -0.01287    0.00435    0.00090
 52 Pd   -0.00824    0.00317    0.00438
 53 Pd   -0.01259   -0.00323    0.00401
 54 Pd    0.00650   -0.00246    0.01586
 55 Au    0.01229   -0.01782    0.01315
 56 Pd    0.00345   -0.01069    0.00878
 57 Pd    0.01540   -0.00981   -0.01431
 58 Pd   -0.00951    0.00399   -0.00625
 59 Pd   -0.00517    0.00352    0.00481
 60 Pd    0.00835   -0.00335   -0.01005
 61 Pd    0.00192   -0.00791   -0.01221
 62 Pd    0.00173   -0.00625    0.00802
 63 Pd    0.00069    0.01291   -0.01164

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    64.576    64.576   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    317.093   317.093   1.0% |
Hamiltonian:                                37.602     0.167   0.0% |
 Atomic:                                     4.141     1.723   0.0% |
  XC Correction:                             2.418     2.418   0.0% |
 Calculate atomic Hamiltonians:             25.554    25.554   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.121     0.121   0.0% |
 XC 3D grid:                                 7.604     7.604   0.0% |
LCAO initialization:                       283.199     0.429   0.0% |
 LCAO eigensolver:                          11.801     0.004   0.0% |
  Calculate projections:                     0.227     0.227   0.0% |
  DenseAtomicCorrection:                     0.206     0.206   0.0% |
  Distribute overlap matrix:                 0.116     0.116   0.0% |
  Orbital Layouts:                           1.794     1.794   0.0% |
  Potential matrix:                          9.347     9.347   0.0% |
  Sum over cells:                            0.109     0.109   0.0% |
 LCAO to grid:                             267.976   267.976   0.9% |
 Set positions (LCAO WFS):                   2.992     0.750   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.616     1.616   0.0% |
  ST tci:                                    0.511     0.511   0.0% |
  mktci:                                     0.111     0.111   0.0% |
PWDescriptor:                                0.709     0.709   0.0% |
Redistribute:                                0.099     0.099   0.0% |
SCF-cycle:                               30185.268   887.952   2.9% ||
 Davidson:                               26583.868  5821.504  18.8% |-------|
  Apply H:                                1931.561  1893.927   6.1% |-|
   HMM T:                                   37.634    37.634   0.1% |
  Subspace diag:                          4202.418     0.052   0.0% |
   calc_h_matrix:                         2759.441   839.847   2.7% ||
    Apply H:                              1919.594  1879.076   6.1% |-|
     HMM T:                                 40.518    40.518   0.1% |
   diagonalize:                             83.347    83.347   0.3% |
   rotate_psi:                            1359.578  1359.578   4.4% |-|
  calc. matrices:                         9152.953  5415.403  17.5% |------|
   Apply H:                               3737.551  3664.731  11.8% |----|
    HMM T:                                  72.820    72.820   0.2% |
  diagonalize:                            2740.429  2740.429   8.8% |---|
  rotate_psi:                             2735.003  2735.003   8.8% |---|
 Density:                                 1713.752     0.011   0.0% |
  Atomic density matrices:                   3.836     3.836   0.0% |
  Mix:                                     666.758   666.758   2.2% ||
  Multipole moments:                         0.239     0.239   0.0% |
  Pseudo density:                         1042.908  1042.899   3.4% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              901.596     3.966   0.0% |
  Atomic:                                  140.908    79.392   0.3% |
   XC Correction:                           61.516    61.516   0.2% |
  Calculate atomic Hamiltonians:           574.785   574.785   1.9% ||
  Communicate:                               0.858     0.858   0.0% |
  Poisson:                                   2.520     2.520   0.0% |
  XC 3D grid:                              178.559   178.559   0.6% |
 Orthonormalize:                            98.100     0.003   0.0% |
  calc_s_matrix:                            16.129    16.129   0.1% |
  inverse-cholesky:                          1.433     1.433   0.0% |
  projections:                              53.288    53.288   0.2% |
  rotate_psi_s:                             27.247    27.247   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     112.570   112.570   0.4% |
-------------------------------------------------------------------
Total:                                             31001.117 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 22:10:11 2023
