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

User:   lacmarco@node508.cluster
Date:   Mon Mar 27 11:50:44 2023
Arch:   x86_64
Pid:    33336
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: -13577760.494947

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: 252.08 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 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: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Au     Pd               
                 Au     Au    Pd     PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Pd    APd    AAu    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    APd    APd    Au                
                                                            
                Pd    PPd    PAu    PPd    Pd               
           Pd    APd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     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 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    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     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 11:59:05  -234.633530
iter:   2 12:02:05  -219.433361  -1.31  -1.20
iter:   3 12:05:04  -234.283936  -1.35  -1.26
iter:   4 12:08:08  -205.576240  -1.18  -1.24
iter:   5 12:11:10  -196.040360  -0.73  -1.39
iter:   6 12:14:13  -187.772584  -1.87  -1.73
iter:   7 12:17:20  -183.972416  -2.15  -1.79
iter:   8 12:20:23  -182.360339  -2.26  -1.85
iter:   9 12:23:32  -181.649307  -2.04  -1.94
iter:  10 12:26:39  -183.182340  -2.70  -2.10
iter:  11 12:29:47  -181.309537  -2.93  -2.02
iter:  12 12:32:54  -181.138078  -3.38  -2.19
iter:  13 12:36:10  -180.928293c -2.95  -2.26
iter:  14 12:39:27  -180.851421c -3.27  -2.44
iter:  15 12:42:41  -180.807935c -3.69  -2.52
iter:  16 12:45:56  -181.036048c -3.67  -2.63
iter:  17 12:49:15  -180.763808c -3.76  -2.50
iter:  18 12:52:30  -180.729756c -3.87  -2.76
iter:  19 12:55:44  -180.716722c -4.22  -3.01
iter:  20 12:59:04  -180.714473c -4.89  -3.13
iter:  21 13:02:20  -180.712278c -5.03  -3.20
iter:  22 13:05:39  -180.729449c -4.64  -3.25
iter:  23 13:08:56  -180.712349c -4.95  -3.12
iter:  24 13:12:14  -180.710152c -5.32  -3.29
iter:  25 13:15:30  -180.710200c -5.71  -3.43
iter:  26 13:18:48  -180.710671c -5.86  -3.49
iter:  27 13:22:05  -180.710332c -5.99  -3.55
iter:  28 13:25:21  -180.711676c -5.93  -3.61
iter:  29 13:28:42  -180.710858c -5.87  -3.64
iter:  30 13:31:52  -180.710636c -6.18  -3.58
iter:  31 13:34:59  -180.710636c -6.39  -3.82
iter:  32 13:38:11  -180.710662c -6.29  -3.90
iter:  33 13:41:19  -180.710445c -6.55  -4.00
iter:  34 13:44:26  -180.710568c -6.90  -4.01c
iter:  35 13:47:31  -180.710255c -6.95  -4.12c
iter:  36 13:50:37  -180.710496c -7.05  -4.04c
iter:  37 13:53:40  -180.710254c -6.98  -4.20c
iter:  38 13:56:45  -180.710141c -7.27  -4.29c
iter:  39 13:59:46  -180.710031c -7.67c -4.34c

Converged after 39 iterations.

Dipole moment: (-30.884338, -0.219029, 0.020200) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -303.539638
Potential:      +37.150436
External:        +0.000000
XC:             +91.864971
Entropy (-ST):   -3.493768
Local:           -4.438916
--------------------------
Free energy:   -182.456915
Extrapolated:  -180.710031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50124    1.42290
  0   470     -0.47833    1.32448
  0   471     -0.46782    1.27670
  0   472     -0.45839    1.23259

  1   469     -0.45946    1.23767
  1   470     -0.43117    1.10049
  1   471     -0.42355    1.06266
  1   472     -0.40147    0.95236


Fermi level: -0.41100

No gap

Forces in eV/Ang:
  0 Pd    0.00931    0.01394    0.11353
  1 Pd    0.05218   -0.13507    0.06999
  2 Pd    0.00561   -0.01363    0.10229
  3 Pd   -0.06837   -0.07265   -0.03942
  4 Au    0.00049   -0.54619   -0.39665
  5 Pd   -0.10898   -0.16242    0.04668
  6 Pd   -0.25089   -0.25971   -0.31172
  7 Pd    0.09005   -0.06485   -0.09975
  8 Pd    0.15610   -0.31881   -0.09440
  9 Au    0.23675   -0.02134    0.60116
 10 Pd    0.00589   -0.19378   -0.01675
 11 Au    0.12250    0.02524    0.79749
 12 Pd    0.05867   -0.05954   -0.08198
 13 Pd    0.15404   -0.05512   -0.09141
 14 Pd   -0.05388   -0.10126   -0.03674
 15 Pd    0.02475   -0.04023   -0.06425
 16 Pd   -0.02877    0.11111   -0.04367
 17 Pd    0.00631   -0.00020   -0.30243
 18 Pd    0.01063    0.12117   -0.05976
 19 Pd    0.00402    0.33497    0.05443
 20 Au    0.13643    0.33347   -0.20363
 21 Pd   -0.00935    0.31149   -0.00830
 22 Au   -0.34648    0.35459   -0.22161
 23 Pd   -0.07947    0.22065    0.35069
 24 Pd    0.06048   -0.03242   -0.22029
 25 Pd    0.08720    0.13932    0.13044
 26 Pd   -0.09277   -0.02469   -0.24867
 27 Au   -0.00778    0.01414    0.41380
 28 Pd   -0.01152   -0.01026   -0.05067
 29 Pd   -0.01757    0.13354   -0.03541
 30 Au   -0.04973   -0.05759    0.24312
 31 Pd   -0.00082   -0.04479    0.10287
 32 Pd    0.09606   -0.06096   -0.04188
 33 Pd   -0.00891   -0.01415    0.09914
 34 Pd   -0.06891   -0.16044    0.05498
 35 Pd    0.01880   -0.22998   -0.10023
 36 Pd   -0.08940   -0.04370   -0.07102
 37 Pd    0.22649   -0.36191   -0.16873
 38 Pd    0.10614   -0.15617    0.02971
 39 Pd   -0.05519   -0.12708   -0.07121
 40 Pd   -0.21848    0.01634   -0.03190
 41 Au   -0.11866   -0.23918   -0.01204
 42 Au   -0.09860    0.00178   -0.42328
 43 Au    0.31036    0.13936    0.60664
 44 Pd    0.08547   -0.28854    0.22499
 45 Au   -0.37545    0.09055    0.65342
 46 Pd   -0.16366   -0.10276    0.07844
 47 Pd   -0.11901   -0.09047   -0.21622
 48 Pd   -0.04826    0.23820   -0.08235
 49 Au    0.12464   -0.06265   -0.61796
 50 Pd    0.06808    0.17475    0.03807
 51 Pd   -0.07932    0.15946    0.04298
 52 Pd    0.09087    0.14547    0.03840
 53 Pd    0.08585    0.18645    0.08323
 54 Au    0.07784    0.10097    0.19407
 55 Pd   -0.04422    0.31283   -0.11505
 56 Pd    0.11024   -0.08021   -0.24861
 57 Pd    0.02599    0.43435   -0.01212
 58 Pd   -0.08292   -0.14804   -0.07223
 59 Pd   -0.07087    0.00923    0.02547
 60 Pd   -0.07373    0.15393   -0.16337
 61 Pd    0.10136   -0.02880   -0.07261
 62 Pd    0.08423    0.12759   -0.01089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703203    0.001394   10.011353    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126254    2.443865   10.006999    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540362   -0.001363   10.010229    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951727    2.450108    9.996058    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377378    3.221877   12.277167    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947667    0.802882   12.321501    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.514711    3.250525   12.285661    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130041    0.812639   12.306858    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555411    1.606367   14.624225    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.982240    4.093486   14.693781    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377919    1.618870   14.631991    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.808344    4.098144   14.713414    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220725    4.908790   16.942300    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811498    2.451860   16.941357    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.953177    2.447246   16.946823    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542276    4.910721    9.993575    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955688    7.383227    9.995633    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377960    4.914724    9.969757    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797157    7.384233    9.994024    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215261    8.224737   12.322276    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.809737    5.767215   12.296469    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376395    8.222390   12.316003    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.923917    5.769327   12.294672    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369382    6.575057   14.668734    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.802142    9.007122   14.611636    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.223578    6.566924   14.646709    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.624346    9.007895   14.608798    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.376551    0.001414   16.991877    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.632471    7.371090   16.945431    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.538043    0.013354   16.946957    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.791121    7.366357   16.974810    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377247   -0.004479   10.010287    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.805700    2.451277    9.995812    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.863852   -0.001415   10.009914    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.276617    2.441328   10.005498    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704152    3.253498   12.306810    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.274568    0.814754   12.309731    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.237507    3.240305   12.299960    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.806708    0.803507   12.319804    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209339    1.625540   14.626544    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.611774    4.097254   14.630476    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.690406    1.614330   14.632461    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.111176    4.095799   14.591338    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.570837    4.928680   17.011162    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129583    2.428518   16.972996    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.664727    4.923799   17.015840    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.267142    2.447096   16.958342    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.202958    4.905697    9.978378    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628796    7.395936    9.991765    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.714735    4.908479    9.938204    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.127844    7.389591   10.003807    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.531869    8.207186   12.321131    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130123    5.748415   12.320672    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.060972    8.209885   12.325156    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.641407    5.743965   12.336239    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.047965    6.584275   14.622160    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.482175    9.002344   14.608804    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.542400    6.596427   14.632453    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.950273    8.995561   14.626442    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.695185    0.000923   16.953045    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.951192    7.387509   16.934161    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.874879   -0.002880   16.943237    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129459    7.384875   16.949409    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:04:32  -193.261073  -1.38
iter:   2 14:07:48  -211.083145  -1.36  -1.79
iter:   3 14:11:03  -184.358996  -1.88  -1.62
iter:   4 14:14:16  -182.318971  -2.69  -2.09
iter:   5 14:17:32  -181.605609  -2.92  -2.26
iter:   6 14:20:44  -181.189665  -3.16  -2.39
iter:   7 14:23:55  -181.116061  -3.49  -2.62
iter:   8 14:27:07  -181.068808c -3.60  -2.72
iter:   9 14:30:19  -181.058489c -3.95  -2.88
iter:  10 14:33:32  -181.052620c -4.50  -2.98
iter:  11 14:36:42  -181.050020c -4.62  -3.06
iter:  12 14:39:49  -181.052125c -4.70  -3.10
iter:  13 14:44:09  -181.043833c -4.88  -3.16
iter:  14 14:47:30  -181.043982c -5.17  -3.34
iter:  15 14:50:48  -181.043167c -5.34  -3.39
iter:  16 14:54:02  -181.043441c -5.41  -3.51
iter:  17 14:57:13  -181.042336c -5.56  -3.60
iter:  18 15:00:26  -181.043085c -5.62  -3.56
iter:  19 15:03:37  -181.041323c -6.05  -3.67
iter:  20 15:07:13  -181.041340c -6.27  -3.82
iter:  21 15:10:49  -181.041290c -6.15  -3.91
iter:  22 15:14:09  -181.041544c -6.18  -4.01c
iter:  23 15:17:30  -181.041237c -6.67  -4.09c
iter:  24 15:20:55  -181.041639c -6.89  -4.13c
iter:  25 15:24:20  -181.041353c -7.22  -4.13c
iter:  26 15:27:45  -181.041534c -7.21  -4.22c
iter:  27 15:31:08  -181.041620c -7.29  -4.27c
iter:  28 15:34:22  -181.041720c -7.32  -4.32c
iter:  29 15:37:36  -181.041615c -7.48c -4.38c

Converged after 29 iterations.

Dipole moment: (-29.878572, -1.837543, 0.011549) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -316.019550
Potential:      +47.456794
External:        +0.000000
XC:             +93.697606
Entropy (-ST):   -3.502569
Local:           -4.425180
--------------------------
Free energy:   -182.792899
Extrapolated:  -181.041615

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50415    1.41009
  0   470     -0.48298    1.31842
  0   471     -0.47285    1.27219
  0   472     -0.46560    1.23833

  1   469     -0.46566    1.23859
  1   470     -0.43395    1.08454
  1   471     -0.43037    1.06672
  1   472     -0.40497    0.93991


Fermi level: -0.41700

No gap

Forces in eV/Ang:
  0 Pd    0.00030    0.02050    0.02928
  1 Pd   -0.02030   -0.10108   -0.06434
  2 Pd    0.00940    0.00710    0.00208
  3 Pd   -0.05016   -0.08316   -0.12989
  4 Au    0.01318    0.16868    0.13153
  5 Pd   -0.00881   -0.07298   -0.01801
  6 Pd    0.06010   -0.03408   -0.01550
  7 Pd   -0.03044   -0.00615   -0.01808
  8 Pd    0.00211   -0.01882   -0.06545
  9 Au    0.06124    0.10513    0.00951
 10 Pd    0.05139   -0.12518   -0.00530
 11 Au   -0.16156    0.11399   -0.06919
 12 Pd    0.06919    0.02218    0.13514
 13 Pd    0.06020   -0.17384    0.05580
 14 Pd   -0.02409   -0.12242    0.04774
 15 Pd    0.00395   -0.02050   -0.09111
 16 Pd    0.00508    0.10741   -0.06683
 17 Pd   -0.01196    0.00927   -0.09409
 18 Pd   -0.00032    0.10005   -0.06564
 19 Pd    0.03106    0.07571   -0.03006
 20 Au   -0.13482   -0.11628    0.11220
 21 Pd   -0.03696    0.10731    0.01114
 22 Au    0.13799   -0.13058    0.09569
 23 Pd    0.01946    0.01604    0.01917
 24 Pd   -0.01374   -0.06743   -0.00315
 25 Pd   -0.06133    0.08614    0.05153
 26 Pd    0.05758    0.00163    0.03114
 27 Au    0.01611   -0.03686    0.15389
 28 Pd   -0.00999    0.08467   -0.04141
 29 Pd   -0.01767   -0.01977   -0.06155
 30 Au    0.00159    0.03314    0.17084
 31 Pd    0.00305    0.01579    0.08053
 32 Pd    0.06931   -0.07851   -0.12387
 33 Pd   -0.00713   -0.00931    0.02866
 34 Pd    0.01316   -0.07674   -0.04387
 35 Pd   -0.05518   -0.04395   -0.15269
 36 Pd   -0.00218   -0.07274   -0.00089
 37 Pd   -0.03249   -0.00280    0.02564
 38 Pd    0.04020   -0.09109    0.00055
 39 Pd   -0.03809   -0.09321   -0.06694
 40 Pd    0.04750   -0.02312    0.01673
 41 Au   -0.01131   -0.04261    0.03720
 42 Au    0.02911    0.06549    0.19385
 43 Au   -0.08549    0.03988    0.21859
 44 Pd    0.00634    0.00931   -0.01934
 45 Au    0.07468   -0.03992    0.20562
 46 Pd   -0.03897   -0.05608    0.01030
 47 Pd    0.02218   -0.02804   -0.07246
 48 Pd   -0.00920    0.05142    0.03924
 49 Au   -0.01453    0.01901   -0.24275
 50 Pd    0.01428    0.06537    0.04962
 51 Pd   -0.02045    0.13739   -0.05106
 52 Pd   -0.10256    0.06344   -0.11685
 53 Pd    0.01392    0.06474   -0.04179
 54 Au    0.09943   -0.01577   -0.16998
 55 Pd    0.04843    0.05374    0.10073
 56 Pd   -0.04730    0.05969    0.02873
 57 Pd   -0.01527   -0.03509    0.07560
 58 Pd    0.00670    0.01519   -0.06950
 59 Pd   -0.01614   -0.03719   -0.01606
 60 Pd   -0.04772    0.13976   -0.01925
 61 Pd    0.01694   -0.02059   -0.08531
 62 Pd    0.00653    0.03337   -0.03271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703387    0.003788   10.016313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124967    2.430966   10.001352    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541447   -0.000837   10.012130    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945304    2.440127    9.981686    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.378779    3.230717   12.284542    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944945    0.792501   12.320366    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.516936    3.242654   12.278898    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128306    0.810923   12.303307    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558200    1.599136   14.615758    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.992603    4.104243   14.704671    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383445    1.602458   14.631156    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.793289    4.110602   14.719217    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229001    4.910155   16.955230    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820390    2.432588   16.945749    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.949746    2.432647   16.951263    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543100    4.907893    9.982892    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955751    7.396402    9.987854    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376800    4.915700    9.954844    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797297    7.396796    9.986107    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.218609    8.238243   12.319994    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.797736    5.760413   12.304975    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.372336    8.238849   12.317044    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.932800    5.761361   12.301138    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.370131    6.580380   14.676526    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.801684    8.999465   14.607681    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218532    6.578315   14.654298    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.628904    9.007661   14.607999    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.378125   -0.002248   17.014940    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631226    7.379867   16.940223    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.535887    0.013461   16.939872    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.790471    7.368911   16.996857    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377556   -0.003547   10.020486    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.814602    2.441979    9.982037    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.862952   -0.002631   10.014572    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.276874    2.430583   10.001766    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.698631    3.245074   12.289030    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.272867    0.806351   12.308469    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.237798    3.234059   12.299894    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.812701    0.791316   12.320351    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204407    1.613603   14.618301    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.613201    4.095080   14.631719    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.687260    1.605895   14.636193    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.112630    4.102747   14.604859    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.566908    4.935186   17.044231    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131658    2.424757   16.974652    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.666444    4.921070   17.048308    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.260334    2.439482   16.960719    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.203345    4.901247    9.967167    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.627030    7.405285    9.994556    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.715249    4.909458    9.902395    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.130472    7.399371   10.009676    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528404    8.224324   12.316442    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.120782    5.757509   12.308958    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.063854    8.219790   12.322109    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.653191    5.743958   12.321472    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052355    6.595096   14.630911    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.478991    9.007331   14.607753    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541214    6.599861   14.640241    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.949617    8.994731   14.617911    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.692314   -0.002855   16.951767    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.944938    7.404806   16.929441    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.878335   -0.005529   16.933030    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.131534    7.390499   16.945774    ( 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 15:42:22  -183.513023  -2.11
iter:   2 15:45:39  -186.195858  -2.12  -2.15
iter:   3 15:48:54  -183.274009  -2.44  -1.98
iter:   4 15:52:07  -181.279126  -3.22  -2.16
iter:   5 15:55:22  -181.153487  -3.88  -2.68
iter:   6 15:58:39  -181.122729c -4.03  -2.89
iter:   7 16:01:57  -181.115250c -4.46  -3.03
iter:   8 16:05:13  -181.108500c -4.41  -3.13
iter:   9 16:08:30  -181.106886c -4.88  -3.28
iter:  10 16:11:44  -181.105985c -5.27  -3.39
iter:  11 16:15:04  -181.105944c -5.47  -3.48
iter:  12 16:18:21  -181.105383c -5.50  -3.55
iter:  13 16:21:39  -181.107043c -5.65  -3.57
iter:  14 16:24:55  -181.104749c -5.99  -3.59
iter:  15 16:28:15  -181.104752c -6.31  -3.74
iter:  16 16:31:35  -181.104453c -6.40  -3.82
iter:  17 16:35:00  -181.104662c -6.41  -3.88
iter:  18 16:38:24  -181.104143c -6.40  -3.95
iter:  19 16:41:48  -181.104714c -6.47  -3.99
iter:  20 16:45:12  -181.104094c -6.69  -3.98
iter:  21 16:48:50  -181.104174c -6.94  -4.10c
iter:  22 16:52:13  -181.104142c -6.92  -4.20c
iter:  23 16:55:39  -181.104267c -7.07  -4.28c
iter:  24 16:59:01  -181.104178c -7.44c -4.33c

Converged after 24 iterations.

Dipole moment: (-29.243871, -2.064034, 0.007442) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -321.195272
Potential:      +51.753859
External:        +0.000000
XC:             +94.563879
Entropy (-ST):   -3.500433
Local:           -4.476428
--------------------------
Free energy:   -182.854395
Extrapolated:  -181.104178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50625    1.40507
  0   470     -0.48449    1.31032
  0   471     -0.47569    1.27001
  0   472     -0.46894    1.23845

  1   469     -0.46704    1.22945
  1   470     -0.43470    1.07181
  1   471     -0.43272    1.06196
  1   472     -0.40960    0.94648


Fermi level: -0.42031

No gap

Forces in eV/Ang:
  0 Pd    0.00093    0.01537   -0.04219
  1 Pd   -0.02459   -0.03469   -0.08949
  2 Pd    0.00533    0.00852   -0.06391
  3 Pd    0.02065   -0.03117   -0.05573
  4 Au    0.00474    0.00308    0.00255
  5 Pd    0.05418    0.07404   -0.02298
  6 Pd    0.03895    0.04423    0.04192
  7 Pd   -0.04093    0.03921    0.02683
  8 Pd   -0.01605    0.07975   -0.04242
  9 Au   -0.10629    0.00930    0.07829
 10 Pd    0.00661   -0.00682    0.02052
 11 Au    0.02648   -0.00131    0.01781
 12 Pd    0.04510    0.00381    0.06946
 13 Pd    0.03307   -0.10911    0.00440
 14 Pd   -0.01986   -0.06276    0.00092
 15 Pd    0.01178   -0.00244   -0.03052
 16 Pd    0.01468    0.02301   -0.00565
 17 Pd   -0.00296    0.00265   -0.02469
 18 Pd   -0.00249    0.01902    0.01183
 19 Pd   -0.01981   -0.11146   -0.01931
 20 Au    0.04103    0.00657   -0.00657
 21 Pd   -0.00605   -0.06481   -0.01330
 22 Au   -0.01374   -0.00998    0.00769
 23 Pd    0.01439    0.04671    0.02353
 24 Pd   -0.01216   -0.03711    0.04579
 25 Pd   -0.01289   -0.00873   -0.02186
 26 Pd    0.04973    0.00338    0.07017
 27 Au    0.00589   -0.03311    0.10206
 28 Pd    0.00707    0.04075    0.00230
 29 Pd   -0.02729   -0.03519   -0.04254
 30 Au   -0.00366    0.02393    0.11735
 31 Pd    0.00022    0.04022    0.00559
 32 Pd   -0.00487   -0.02840   -0.04019
 33 Pd   -0.00022    0.00860   -0.06426
 34 Pd    0.01728   -0.02860   -0.06859
 35 Pd    0.01336    0.02570   -0.05199
 36 Pd    0.02703    0.02233    0.01289
 37 Pd   -0.06265    0.05418    0.02503
 38 Pd   -0.04306    0.09056   -0.03227
 39 Pd   -0.02211    0.04279   -0.04290
 40 Pd    0.03022    0.01917    0.02068
 41 Au    0.03611    0.06571   -0.00628
 42 Au    0.02920    0.02121    0.09373
 43 Au   -0.05600   -0.00639    0.10560
 44 Pd   -0.00983    0.03051   -0.03858
 45 Au    0.06551   -0.02901    0.10525
 46 Pd    0.00705   -0.02130   -0.00530
 47 Pd    0.00595    0.00358    0.00033
 48 Pd   -0.00274    0.00260    0.00631
 49 Au   -0.00844    0.00835   -0.15644
 50 Pd   -0.00222    0.00966   -0.00676
 51 Pd    0.04519   -0.08380   -0.00843
 52 Pd    0.00388   -0.02342   -0.06995
 53 Pd   -0.02115   -0.02906   -0.00260
 54 Au   -0.04375   -0.01462   -0.07634
 55 Pd    0.00260   -0.05540    0.05622
 56 Pd   -0.04727    0.00967    0.07750
 57 Pd   -0.01431   -0.09210    0.00530
 58 Pd    0.01124    0.00286   -0.05082
 59 Pd    0.01493   -0.01950    0.00197
 60 Pd   -0.02412    0.07348    0.02913
 61 Pd   -0.00337   -0.01281   -0.03609
 62 Pd   -0.02293    0.00994    0.01601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703616    0.006662   10.013368    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121660    2.421241    9.988379    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542541    0.000360   10.005284    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945226    2.432215    9.969246    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.379887    3.231663   12.285617    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950236    0.797237   12.317289    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521422    3.244081   12.280185    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122965    0.814913   12.304900    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557960    1.604977   14.606876    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.984166    4.109230   14.721419    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386319    1.594673   14.633350    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.791729    4.115102   14.727461    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237975    4.910841   16.968279    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.828542    2.411571   16.947457    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.945735    2.418938   16.952819    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545002    4.906360    9.974846    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.957480    7.404640    9.984095    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376035    4.916388    9.944827    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797087    7.404358    9.984417    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217357    8.230781   12.317000    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.799187    5.760385   12.306257    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370050    8.238217   12.315710    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.932619    5.758932   12.303382    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.371828    6.589271   14.684037    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.800283    8.991848   14.610924    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215497    6.582049   14.654951    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.636367    9.007881   14.615321    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.379402   -0.007678   17.038201    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631605    7.388142   16.938367    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.531583    0.009725   16.931766    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.789532    7.372572   17.020839    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377693    0.001633   10.025409    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.817704    2.434721    9.971757    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.862553   -0.002062   10.008672    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.278805    2.422286    9.992047    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.698391    3.244114   12.275521    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.275211    0.805884   12.309284    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.231129    3.236832   12.302196    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.809987    0.797500   12.316637    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.199560    1.614014   14.609554    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.616456    4.096779   14.634618    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.690076    1.609919   14.636705    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.116352    4.107957   14.619513    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.559946    4.937433   17.072525    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131595    2.425816   16.971501    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.673478    4.916868   17.076568    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.257941    2.433526   16.961302    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.203653    4.899634    9.962068    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625807    7.410181    9.995966    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.714983    4.910559    9.866653    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.131483    7.405003   10.011151    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.532438    8.220809   12.313882    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.118308    5.758588   12.296078    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062663    8.220655   12.321076    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.652364    5.742610   12.307433    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.054067    6.593597   14.640611    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.472422    9.009974   14.615905    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539108    6.591648   14.643688    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.950388    8.994067   14.608058    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.692799   -0.006639   16.951673    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.939266    7.421104   16.930587    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.879665   -0.008246   16.924416    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129817    7.394421   16.946409    ( 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 17:03:49  -181.844474  -2.50
iter:   2 17:07:06  -181.422474  -2.72  -2.38
iter:   3 17:10:33  -181.750370c -3.32  -2.63
iter:   4 17:13:45  -181.153722  -3.77  -2.40
iter:   5 17:17:05  -181.143509  -4.50  -3.03
iter:   6 17:20:19  -181.135876c -4.47  -3.16
iter:   7 17:23:39  -181.134619c -4.96  -3.30
iter:   8 17:26:55  -181.133058c -5.05  -3.40
iter:   9 17:30:12  -181.134137c -5.57  -3.50
iter:  10 17:33:28  -181.135627c -5.45  -3.54
iter:  11 17:36:45  -181.132824c -5.60  -3.39
iter:  12 17:40:05  -181.132245c -5.80  -3.69
iter:  13 17:43:26  -181.132381c -6.13  -3.82
iter:  14 17:46:46  -181.132158c -6.38  -3.88
iter:  15 17:50:04  -181.132583c -6.31  -3.96
iter:  16 17:53:19  -181.131993c -6.47  -3.99
iter:  17 17:56:35  -181.132170c -6.71  -3.91
iter:  18 17:59:53  -181.131970c -6.82  -4.16c
iter:  19 18:03:08  -181.131992c -7.04  -4.25c
iter:  20 18:06:31  -181.131930c -7.10  -4.31c
iter:  21 18:09:54  -181.131999c -7.23  -4.38c
iter:  22 18:13:18  -181.131772c -7.26  -4.41c
iter:  23 18:16:39  -181.131954c -7.38  -4.28c
iter:  24 18:19:51  -181.131916c -7.64c -4.52c

Converged after 24 iterations.

Dipole moment: (-28.462920, -1.589340, 0.005888) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -325.606255
Potential:      +55.357761
External:        +0.000000
XC:             +95.377143
Entropy (-ST):   -3.494549
Local:           -4.513290
--------------------------
Free energy:   -182.879190
Extrapolated:  -181.131916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50813    1.40053
  0   470     -0.48753    1.31066
  0   471     -0.47986    1.27562
  0   472     -0.47136    1.23593

  1   469     -0.46803    1.22012
  1   470     -0.43582    1.06265
  1   471     -0.43446    1.05591
  1   472     -0.41298    0.94861


Fermi level: -0.42327

No gap

Forces in eV/Ang:
  0 Pd    0.00049   -0.00267   -0.03805
  1 Pd    0.00720    0.03193   -0.05394
  2 Pd   -0.00617    0.00653   -0.02495
  3 Pd    0.02878    0.02894   -0.00751
  4 Au   -0.01901    0.03611   -0.01931
  5 Pd   -0.00906    0.03202   -0.00752
  6 Pd   -0.00133    0.06282   -0.00100
  7 Pd    0.01991   -0.00264    0.00004
  8 Pd   -0.00869    0.03768   -0.01505
  9 Au   -0.01443   -0.00831    0.04862
 10 Pd   -0.03221    0.07709    0.04269
 11 Au    0.01414   -0.02264    0.04356
 12 Pd    0.02757    0.00187    0.01247
 13 Pd    0.00712   -0.02987   -0.01798
 14 Pd   -0.01405   -0.02505   -0.00789
 15 Pd    0.00766   -0.00944   -0.00456
 16 Pd    0.01257   -0.03053    0.00929
 17 Pd    0.00422   -0.00429    0.02884
 18 Pd   -0.00685   -0.02668    0.01830
 19 Pd   -0.00875   -0.02255    0.01181
 20 Au   -0.00168   -0.00580   -0.02964
 21 Pd    0.02577   -0.08684   -0.02562
 22 Au    0.00286   -0.01576   -0.01577
 23 Pd    0.00050   -0.01651    0.01942
 24 Pd    0.01348    0.02739    0.02464
 25 Pd    0.02095   -0.05082    0.01045
 26 Pd   -0.00709    0.01674    0.01005
 27 Au   -0.01215   -0.00588    0.06247
 28 Pd    0.00070   -0.03707    0.03412
 29 Pd   -0.01726   -0.01471   -0.02602
 30 Au    0.00785   -0.01843    0.05017
 31 Pd    0.00365    0.01727   -0.03169
 32 Pd   -0.02335    0.02977   -0.00551
 33 Pd    0.00762    0.00822   -0.04281
 34 Pd   -0.00677    0.02282   -0.03974
 35 Pd    0.03029    0.08871   -0.00338
 36 Pd   -0.00976    0.05126   -0.01793
 37 Pd   -0.01318    0.05442   -0.01994
 38 Pd   -0.00298    0.03353   -0.02663
 39 Pd    0.03244    0.06247   -0.01916
 40 Pd    0.02587    0.04709    0.01396
 41 Au    0.00961    0.05443   -0.01543
 42 Au   -0.03296    0.01927   -0.01208
 43 Au   -0.01260   -0.00071    0.05845
 44 Pd   -0.01029    0.01264   -0.01727
 45 Au    0.01024   -0.00339    0.04489
 46 Pd    0.03661    0.00916   -0.02159
 47 Pd   -0.00424   -0.00386    0.00596
 48 Pd    0.01002   -0.01840   -0.02715
 49 Au   -0.00243   -0.00615   -0.06733
 50 Pd   -0.00973   -0.01372   -0.03319
 51 Pd   -0.00840   -0.05855    0.01830
 52 Pd   -0.00401   -0.07701   -0.01037
 53 Pd   -0.00763   -0.04440    0.04333
 54 Au    0.00489   -0.04127    0.00082
 55 Pd   -0.02816   -0.10026   -0.01914
 56 Pd    0.00724   -0.03432    0.00893
 57 Pd   -0.01342   -0.03580    0.00364
 58 Pd   -0.01738    0.02045   -0.01534
 59 Pd    0.01499    0.01613   -0.01558
 60 Pd   -0.01549   -0.00962    0.02528
 61 Pd   -0.00370    0.00143   -0.01661
 62 Pd   -0.01697   -0.02643    0.04376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703764    0.007499   10.008336    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121389    2.420666    9.976842    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542228    0.001630   10.000348    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947941    2.432169    9.962533    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377991    3.238454   12.284985    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950258    0.801204   12.315231    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.523114    3.251531   12.279659    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123635    0.815503   12.304897    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557070    1.610624   14.601188    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.981323    4.111292   14.733534    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383878    1.599927   14.639317    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.790617    4.115415   14.735527    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.245293    4.911545   16.975689    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.833019    2.398807   16.946420    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.942311    2.409645   16.952982    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546629    4.904311    9.970362    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959616    7.405039    9.983035    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376170    4.916188    9.943615    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796164    7.404952    9.985091    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.216404    8.227576   12.317250    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.797374    5.758254   12.304358    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.372067    8.229219   12.312226    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.934656    5.754640   12.303227    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.372567    6.590313   14.689544    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.801479    8.992016   14.614586    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216439    6.578267   14.657539    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.638385    9.010071   14.618798    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.378466   -0.010561   17.056026    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631618    7.387141   16.941434    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.527831    0.006673   16.925058    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.790213    7.371712   17.037297    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378248    0.005502   10.024258    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.816905    2.435063    9.966010    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.863281   -0.001027   10.002157    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.278594    2.421313    9.983566    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.701311    3.254081   12.268556    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.274447    0.811029   12.307093    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.227379    3.243942   12.300451    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.809673    0.801783   12.312234    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.201608    1.620367   14.603392    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.621121    4.102926   14.637452    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.691724    1.616927   14.635475    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.113517    4.112989   14.624656    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.555446    4.938869   17.092652    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.130505    2.427418   16.968442    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.677413    4.914727   17.094813    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.261030    2.431908   16.959005    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.203372    4.898070    9.959828    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626509    7.410460    9.993411    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.714559    4.910298    9.842855    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.130873    7.406217   10.008210    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.532042    8.214859   12.314719    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115542    5.750335   12.289217    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.061720    8.216600   12.325767    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.654529    5.736853   12.301047    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051683    6.581751   14.642403    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.470876    9.007195   14.619436    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.536583    6.584862   14.646366    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.948361    8.996504   14.602027    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.694471   -0.006254   16.949430    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.934762    7.427073   16.933561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.880016   -0.009224   16.918311    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.127404    7.392918   16.951626    ( 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 18:24:37  -181.534233  -2.79
iter:   2 18:27:57  -181.332103  -2.93  -2.50
iter:   3 18:31:10  -181.155439c -3.87  -2.77
iter:   4 18:34:25  -181.167667c -4.54  -3.14
iter:   5 18:37:38  -181.149602c -4.85  -3.05
iter:   6 18:40:54  -181.146737c -4.83  -3.28
iter:   7 18:44:12  -181.145787c -5.21  -3.47
iter:   8 18:47:23  -181.145406c -5.43  -3.58
iter:   9 18:50:38  -181.145196c -5.95  -3.66
iter:  10 18:53:52  -181.148096c -5.69  -3.72
iter:  11 18:57:09  -181.145432c -5.79  -3.60
iter:  12 19:00:22  -181.145002c -6.01  -3.68
iter:  13 19:03:38  -181.145022c -6.47  -3.99
iter:  14 19:06:51  -181.144965c -6.85  -4.06c
iter:  15 19:10:06  -181.144834c -6.71  -4.13c
iter:  16 19:13:22  -181.145124c -6.68  -4.22c
iter:  17 19:16:39  -181.144684c -6.94  -4.16c
iter:  18 19:19:52  -181.144765c -7.11  -4.19c
iter:  19 19:23:10  -181.144781c -7.49c -4.45c

Converged after 19 iterations.

Dipole moment: (-28.399519, -1.331049, 0.004846) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -329.785942
Potential:      +58.858473
External:        +0.000000
XC:             +96.046389
Entropy (-ST):   -3.490505
Local:           -4.518449
--------------------------
Free energy:   -182.890034
Extrapolated:  -181.144781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51017    1.39799
  0   470     -0.49043    1.31183
  0   471     -0.48371    1.28117
  0   472     -0.47337    1.23290

  1   469     -0.46964    1.21520
  1   470     -0.43860    1.06331
  1   471     -0.43658    1.05324
  1   472     -0.41544    0.94766


Fermi level: -0.42592

No gap

Forces in eV/Ang:
  0 Pd    0.00081   -0.00553   -0.00646
  1 Pd    0.01735    0.04156    0.00196
  2 Pd   -0.00203   -0.00204    0.00395
  3 Pd    0.01570    0.03695    0.01786
  4 Au   -0.01281   -0.02672    0.00387
  5 Pd   -0.00715    0.00778    0.00029
  6 Pd   -0.02391    0.01722   -0.02021
  7 Pd    0.00803    0.00110   -0.02651
  8 Pd   -0.00559    0.02016   -0.01421
  9 Au   -0.00638    0.00835    0.03566
 10 Pd   -0.01264    0.03521    0.00853
 11 Au    0.02142   -0.00913    0.03409
 12 Pd    0.00707   -0.01644   -0.00974
 13 Pd    0.00091    0.01331   -0.00559
 14 Pd   -0.01259   -0.00048    0.01257
 15 Pd   -0.00093    0.00513    0.00125
 16 Pd   -0.00966   -0.04181    0.01322
 17 Pd    0.00453   -0.00001    0.00514
 18 Pd    0.00857   -0.03369    0.00141
 19 Pd    0.01878    0.00156    0.02396
 20 Au    0.03613    0.00813    0.01087
 21 Pd    0.00927   -0.01563    0.00430
 22 Au   -0.03686    0.02021    0.00538
 23 Pd    0.00340   -0.01415    0.02731
 24 Pd   -0.00275    0.01358   -0.00620
 25 Pd    0.00285   -0.02405    0.01184
 26 Pd    0.00254    0.00363   -0.01100
 27 Au   -0.01379   -0.00485    0.00722
 28 Pd    0.00337   -0.04830    0.01837
 29 Pd   -0.00076   -0.00597   -0.00283
 30 Au   -0.00513   -0.02736   -0.01156
 31 Pd    0.00052   -0.01594   -0.01907
 32 Pd   -0.02321    0.03964    0.01196
 33 Pd    0.00591   -0.00937   -0.00798
 34 Pd   -0.00639    0.03701   -0.00130
 35 Pd    0.02559    0.02800   -0.01776
 36 Pd    0.00811    0.03090   -0.03430
 37 Pd    0.01264    0.02156   -0.02276
 38 Pd   -0.00837   -0.00270    0.00730
 39 Pd    0.02261    0.04264   -0.02072
 40 Pd   -0.01514    0.02853    0.01508
 41 Au   -0.00266    0.01152   -0.05677
 42 Au    0.00262   -0.00253   -0.01823
 43 Au    0.01920   -0.01200    0.00869
 44 Pd    0.00296    0.00088    0.00504
 45 Au   -0.01603    0.00349    0.01358
 46 Pd    0.02600    0.02226   -0.01004
 47 Pd   -0.00320    0.00569   -0.00587
 48 Pd    0.01362   -0.01410   -0.01372
 49 Au    0.00257    0.00054   -0.01200
 50 Pd   -0.00820   -0.01845   -0.01156
 51 Pd   -0.02581   -0.02699    0.00624
 52 Pd    0.01696   -0.03594   -0.01507
 53 Pd   -0.00089   -0.02478    0.03131
 54 Au   -0.01578    0.00739    0.00079
 55 Pd   -0.02984   -0.02798   -0.01477
 56 Pd   -0.00848   -0.01932   -0.01790
 57 Pd    0.00085    0.00518    0.00641
 58 Pd    0.00115    0.00846   -0.01439
 59 Pd    0.00218    0.01116   -0.02044
 60 Pd    0.00444   -0.03891    0.00240
 61 Pd   -0.00481    0.00468   -0.00376
 62 Pd   -0.01560   -0.02178    0.02017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703893    0.007196   10.006347    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123158    2.424961    9.973718    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542000    0.001746    9.999375    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950296    2.436081    9.962232    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.376129    3.238188   12.286604    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949738    0.803082   12.314549    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521361    3.255469   12.277486    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124242    0.816010   12.301741    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555965    1.614922   14.597676    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.979512    4.113518   14.740368    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382185    1.604685   14.641694    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.792012    4.115070   14.740278    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.248327    4.909877   16.977371    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.834488    2.396121   16.945998    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.939828    2.406611   16.954931    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546916    4.904418    9.968883    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959001    7.400673    9.984025    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376656    4.916223    9.943531    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797011    7.401551    9.985095    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.218625    8.226647   12.319908    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.800697    5.757773   12.306219    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373358    8.225477   12.312052    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.931669    5.755006   12.304754    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373428    6.588935   14.693981    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.801163    8.993104   14.615022    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216420    6.574897   14.659624    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639872    9.011023   14.618998    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.376713   -0.012201   17.061773    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.632024    7.381754   16.944126    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526712    0.004845   16.922717    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.789753    7.368557   17.040802    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378448    0.004696   10.022125    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.814202    2.439423    9.965307    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864122   -0.001976    9.999558    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.278012    2.425185    9.980931    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704775    3.259668   12.263716    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.275525    0.815602   12.302529    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.227384    3.248713   12.297750    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.808485    0.802395   12.312028    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204503    1.626706   14.598941    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.620896    4.107661   14.640163    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.691980    1.620116   14.628405    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.113720    4.114258   14.625680    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.555718    4.937766   17.099314    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.130552    2.428372   16.967874    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.677465    4.914203   17.101564    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.264825    2.433942   16.957253    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.203214    4.898378    9.958373    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628311    7.408893    9.991564    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.714526    4.910546    9.834589    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.129748    7.404497   10.006429    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528964    8.210567   12.315235    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.116336    5.744337   12.284731    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.061303    8.212779   12.330235    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.653344    5.736307   12.298086    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.047874    6.575596   14.642041    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.468816    9.004760   14.618816    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.535964    6.582934   14.648250    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.948279    8.998310   14.598325    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.695131   -0.005159   16.946318    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.934008    7.424670   16.934664    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.879486   -0.009026   16.915894    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124807    7.390065   16.955079    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:27:55  -181.324047  -3.20
iter:   2 19:31:11  -181.237590  -3.28  -2.69
iter:   3 19:34:28  -181.158748c -4.24  -2.96
iter:   4 19:37:50  -181.157086c -4.89  -3.27
iter:   5 19:41:11  -181.152530c -5.22  -3.24
iter:   6 19:44:26  -181.150272c -5.36  -3.44
iter:   7 19:47:40  -181.149841c -5.45  -3.62
iter:   8 19:50:55  -181.149499c -5.70  -3.76
iter:   9 19:54:12  -181.149606c -6.34  -3.88
iter:  10 19:57:26  -181.149383c -6.26  -3.94
iter:  11 20:00:40  -181.150144c -6.23  -3.86
iter:  12 20:03:54  -181.149354c -6.54  -3.94
iter:  13 20:07:14  -181.149386c -6.84  -4.13c
iter:  14 20:10:28  -181.149388c -7.14  -4.19c
iter:  15 20:13:45  -181.149420c -7.04  -4.25c
iter:  16 20:17:01  -181.149267c -7.12  -4.35c
iter:  17 20:20:20  -181.149510c -7.16  -4.31c
iter:  18 20:23:34  -181.149305c -7.47c -4.39c

Converged after 18 iterations.

Dipole moment: (-27.970460, -0.932289, 0.003472) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -330.583739
Potential:      +59.467924
External:        +0.000000
XC:             +96.233738
Entropy (-ST):   -3.489450
Local:           -4.522502
--------------------------
Free energy:   -182.894030
Extrapolated:  -181.149305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51068    1.39654
  0   470     -0.49146    1.31259
  0   471     -0.48523    1.28422
  0   472     -0.47417    1.23262

  1   469     -0.47020    1.21380
  1   470     -0.43999    1.06600
  1   471     -0.43743    1.05324
  1   472     -0.41617    0.94702


Fermi level: -0.42677

No gap

Forces in eV/Ang:
  0 Pd    0.00235   -0.00849    0.00429
  1 Pd    0.01266    0.01951    0.00026
  2 Pd    0.00005   -0.00448    0.01532
  3 Pd    0.00634    0.01519    0.01898
  4 Au   -0.00419    0.00008    0.01699
  5 Pd   -0.00667   -0.01045   -0.00185
  6 Pd   -0.00440   -0.00966   -0.00727
  7 Pd    0.00888   -0.01047   -0.03410
  8 Pd   -0.00126   -0.00497    0.00552
  9 Au    0.01644    0.00167    0.01004
 10 Pd   -0.00067    0.00708    0.00826
 11 Au   -0.00795   -0.00673    0.00910
 12 Pd   -0.01026   -0.01547    0.00577
 13 Pd   -0.00208    0.01305   -0.00033
 14 Pd   -0.00659    0.00425    0.01211
 15 Pd   -0.00060    0.00714   -0.01281
 16 Pd   -0.00279   -0.02021    0.01395
 17 Pd    0.00355    0.00597    0.02530
 18 Pd    0.00747   -0.01479    0.01011
 19 Pd    0.00860    0.01937    0.00905
 20 Au   -0.01599    0.00390    0.01254
 21 Pd    0.00381    0.01046    0.00414
 22 Au    0.01598    0.00607    0.01615
 23 Pd   -0.00259   -0.00740    0.00150
 24 Pd    0.00239    0.01022   -0.01098
 25 Pd   -0.00270    0.01648    0.01520
 26 Pd   -0.01446    0.00329    0.00570
 27 Au   -0.00491   -0.00802   -0.02015
 28 Pd   -0.00456   -0.02114    0.01210
 29 Pd    0.00157   -0.01034   -0.00328
 30 Au   -0.00232   -0.00939   -0.01884
 31 Pd    0.00036   -0.01279    0.00130
 32 Pd   -0.01234    0.01260    0.02100
 33 Pd    0.00210   -0.00187    0.01435
 34 Pd   -0.00475    0.02220   -0.00059
 35 Pd   -0.00267    0.00980   -0.00074
 36 Pd   -0.00489   -0.00311   -0.04010
 37 Pd    0.01566   -0.00235   -0.01293
 38 Pd    0.00455   -0.01325    0.00566
 39 Pd    0.00513    0.00108   -0.00291
 40 Pd    0.00185    0.00044   -0.01222
 41 Au   -0.00036    0.00338   -0.02248
 42 Au   -0.00570   -0.00597   -0.01149
 43 Au    0.00811   -0.00771    0.00452
 44 Pd   -0.00231   -0.00740   -0.00492
 45 Au    0.00922   -0.00032    0.00757
 46 Pd    0.01991    0.00148   -0.01582
 47 Pd    0.00142    0.01084   -0.01337
 48 Pd    0.00671   -0.00226   -0.00374
 49 Au   -0.00276    0.00323   -0.00680
 50 Pd   -0.00837   -0.00913   -0.00440
 51 Pd   -0.01214    0.01749   -0.00282
 52 Pd   -0.00985   -0.00310    0.01369
 53 Pd    0.00013   -0.00683   -0.00195
 54 Au    0.00861    0.00922    0.00613
 55 Pd   -0.00447    0.00068   -0.00852
 56 Pd    0.00658    0.00419    0.00329
 57 Pd   -0.00838    0.02786    0.01518
 58 Pd   -0.00482    0.00273    0.00242
 59 Pd   -0.00552    0.00259   -0.03397
 60 Pd    0.00385   -0.02437   -0.00555
 61 Pd   -0.00248   -0.00090   -0.01703
 62 Pd   -0.00330   -0.01451    0.00400

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.575    57.574   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    330.200   330.200   1.1% |
Hamiltonian:                                37.380     0.170   0.0% |
 Atomic:                                     5.160     3.722   0.0% |
  XC Correction:                             1.438     1.438   0.0% |
 Calculate atomic Hamiltonians:             24.775    24.775   0.1% |
 Communicate:                                0.038     0.038   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.093     0.093   0.0% |
 XC 3D grid:                                 7.141     7.141   0.0% |
LCAO initialization:                       274.255     0.428   0.0% |
 LCAO eigensolver:                          12.205     0.003   0.0% |
  Calculate projections:                     0.216     0.216   0.0% |
  DenseAtomicCorrection:                     0.174     0.174   0.0% |
  Distribute overlap matrix:                 0.019     0.019   0.0% |
  Orbital Layouts:                           1.953     1.953   0.0% |
  Potential matrix:                          9.763     9.763   0.0% |
  Sum over cells:                            0.076     0.076   0.0% |
 LCAO to grid:                             258.497   258.497   0.8% |
 Set positions (LCAO WFS):                   3.125     0.714   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.794     1.794   0.0% |
  ST tci:                                    0.498     0.498   0.0% |
  mktci:                                     0.114     0.114   0.0% |
PWDescriptor:                                0.789     0.789   0.0% |
Redistribute:                                0.070     0.070   0.0% |
SCF-cycle:                               30010.915   927.216   3.0% ||
 Davidson:                               26355.728  5785.056  18.8% |-------|
  Apply H:                                1878.822  1843.515   6.0% |-|
   HMM T:                                   35.307    35.307   0.1% |
  Subspace diag:                          4197.748     0.048   0.0% |
   calc_h_matrix:                         2723.338   831.459   2.7% ||
    Apply H:                              1891.880  1853.529   6.0% |-|
     HMM T:                                 38.351    38.351   0.1% |
   diagonalize:                            117.928   117.928   0.4% |
   rotate_psi:                            1356.433  1356.433   4.4% |-|
  calc. matrices:                         9152.709  5408.692  17.5% |------|
   Apply H:                               3744.017  3671.523  11.9% |----|
    HMM T:                                  72.494    72.494   0.2% |
  diagonalize:                            2627.624  2627.624   8.5% |--|
  rotate_psi:                             2713.770  2713.770   8.8% |---|
 Density:                                 1710.925     0.010   0.0% |
  Atomic density matrices:                   3.742     3.742   0.0% |
  Mix:                                     694.903   694.903   2.3% ||
  Multipole moments:                         0.219     0.219   0.0% |
  Pseudo density:                         1012.050  1012.041   3.3% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              916.830     4.005   0.0% |
  Atomic:                                  136.595    98.633   0.3% |
   XC Correction:                           37.962    37.962   0.1% |
  Calculate atomic Hamiltonians:           594.699   594.699   1.9% ||
  Communicate:                               0.498     0.498   0.0% |
  Poisson:                                   2.342     2.342   0.0% |
  XC 3D grid:                              178.692   178.692   0.6% |
 Orthonormalize:                           100.215     0.003   0.0% |
  calc_s_matrix:                            16.733    16.733   0.1% |
  inverse-cholesky:                          1.318     1.318   0.0% |
  projections:                              54.724    54.724   0.2% |
  rotate_psi_s:                             27.436    27.436   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                     112.180   112.180   0.4% |
-------------------------------------------------------------------
Total:                                             30823.366 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 20:24:27 2023
