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

User:   lacmarco@node036.cluster
Date:   Mon Mar 27 18:52:26 2023
Arch:   x86_64
Pid:    83851
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.39 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Pd     Pd               
                 Pd     Au    PPd    APd    Pd     Pd       
                                                            
            Pd     Pd    PPd    APd    Pd     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Au     Au     Pd     Pd           
               Pd    PPd    PAu    PAu    Pd                
                                                            
                Pd    APd    APd    PPd    Au               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       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 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     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     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 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    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 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    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 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 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 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:57:32  -239.687570
iter:   2 18:59:24  -222.570406  -1.32  -1.20
iter:   3 19:01:15  -208.497254  -1.35  -1.27
iter:   4 19:03:06  -202.176871  -0.68  -1.36
iter:   5 19:04:58  -198.307417  -1.48  -1.64
iter:   6 19:06:49  -189.847845  -2.04  -1.72
iter:   7 19:08:41  -187.393860  -2.26  -1.83
iter:   8 19:10:33  -186.550519  -2.46  -1.91
iter:   9 19:12:41  -185.930262  -2.43  -2.00
iter:  10 19:14:55  -185.727332  -2.73  -2.10
iter:  11 19:16:58  -185.687039c -3.11  -2.18
iter:  12 19:19:01  -185.228268  -2.96  -2.22
iter:  13 19:21:04  -185.005665  -2.88  -2.35
iter:  14 19:23:11  -184.976322c -3.41  -2.52
iter:  15 19:25:49  -184.931659c -3.95  -2.59
iter:  16 19:27:50  -184.954991c -4.02  -2.65
iter:  17 19:29:52  -184.950269c -3.96  -2.67
iter:  18 19:31:54  -184.895444c -4.24  -2.73
iter:  19 19:33:56  -184.889187c -4.50  -2.94
iter:  20 19:35:57  -184.883483c -4.69  -3.03
iter:  21 19:37:59  -184.887255c -4.69  -3.12
iter:  22 19:40:01  -184.878288c -4.66  -3.15
iter:  23 19:42:03  -184.876665c -5.01  -3.29
iter:  24 19:44:50  -184.874173c -5.48  -3.36
iter:  25 19:47:36  -184.873529c -5.96  -3.47
iter:  26 19:50:21  -184.873600c -5.62  -3.52
iter:  27 19:52:49  -184.873832c -5.72  -3.58
iter:  28 19:55:04  -184.873533c -6.26  -3.63
iter:  29 19:57:19  -184.873757c -6.45  -3.64
iter:  30 19:59:34  -184.873787c -6.45  -3.69
iter:  31 20:01:54  -184.873740c -6.33  -3.74
iter:  32 20:03:54  -184.873838c -6.47  -3.83
iter:  33 20:05:54  -184.873894c -6.80  -3.97
iter:  34 20:08:42  -184.873749c -6.77  -4.02c
iter:  35 20:10:56  -184.873839c -6.74  -4.00c
iter:  36 20:13:01  -184.873631c -6.69  -4.12c
iter:  37 20:15:04  -184.873568c -7.03  -4.25c
iter:  38 20:17:08  -184.873534c -7.53c -4.38c

Converged after 38 iterations.

Dipole moment: (-29.908955, 1.307077, 0.014924) |e|*Ang

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

Kinetic:       -309.762749
Potential:      +37.925331
External:        +0.000000
XC:             +93.202984
Entropy (-ST):   -3.548412
Local:           -4.464894
--------------------------
Free energy:   -186.647740
Extrapolated:  -184.873534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44639    1.43941
  0   478     -0.43993    1.41296
  0   479     -0.42826    1.36346
  0   480     -0.40263    1.24744

  1   477     -0.38874    1.18122
  1   478     -0.37367    1.10751
  1   479     -0.34544    0.96678
  1   480     -0.33641    0.92177


Fermi level: -0.35209

No gap

Forces in eV/Ang:
  0 Pd    0.11107    0.22367   -0.06829
  1 Pd   -0.00603    0.01786    0.12784
  2 Pd   -0.06714    0.12326    0.07985
  3 Pd   -0.15658   -0.01531    0.10899
  4 Pd   -0.20884    0.10744   -0.14613
  5 Pd   -0.07940   -0.01584   -0.07216
  6 Pd   -0.03072    0.01119    0.05877
  7 Pd    0.08475    0.26641   -0.08466
  8 Pd   -0.07614    0.11043   -0.08045
  9 Pd   -0.24141   -0.09328   -0.19359
 10 Au   -0.36633   -0.21516    0.00078
 11 Au    0.11389    0.20546    0.00745
 12 Pd    0.10102    0.06231    0.05646
 13 Pd   -0.01193    0.00553    0.28485
 14 Pd    0.12133   -0.15023    0.23075
 15 Pd   -0.03177   -0.08075    0.06788
 16 Pd   -0.01914   -0.26414    0.05259
 17 Au    0.20221   -0.15259   -0.81685
 18 Pd    0.00907    0.00497    0.06357
 19 Pd    0.08439   -0.02575   -0.08030
 20 Pd    0.16982    0.01789    0.04867
 21 Pd    0.15504   -0.13304   -0.22840
 22 Au    0.27029    0.15190   -0.18064
 23 Pd   -0.06217   -0.48963    0.06559
 24 Au   -0.04469   -0.22717   -0.02470
 25 Au    0.26425    0.29330    0.20740
 26 Pd    0.37718   -0.01466   -0.05543
 27 Pd    0.09682   -0.13339   -0.04008
 28 Pd   -0.02967   -0.10141    0.03304
 29 Pd    0.01164   -0.01432   -0.12259
 30 Pd    0.05651    0.03709    0.02730
 31 Pd    0.22483   -0.03039    0.20433
 32 Pd   -0.11095    0.11901    0.02527
 33 Au    0.00328   -0.00660   -0.37621
 34 Pd    0.06817    0.21706   -0.11037
 35 Pd    0.16634   -0.01661    0.09717
 36 Pd    0.01550    0.00253    0.04385
 37 Pd    0.09225    0.30711   -0.09494
 38 Pd    0.22874    0.11688   -0.11292
 39 Pd   -0.08141   -0.05373   -0.08725
 40 Au    0.35631   -0.19341    0.02656
 41 Pd    0.27226    0.14768   -0.04143
 42 Pd    0.06857    0.17250   -0.05179
 43 Pd   -0.11094   -0.06759   -0.20692
 44 Au   -0.10220   -0.20591    0.45215
 45 Pd   -0.05699   -0.08932   -0.07335
 46 Pd   -0.15240   -0.00864   -0.11011
 47 Pd    0.10638    0.04253    0.04051
 48 Pd    0.00704    0.02767    0.07407
 49 Au   -0.18839   -0.00157   -0.43459
 50 Pd    0.00707   -0.24565    0.07844
 51 Au   -0.12395   -0.07508   -0.65668
 52 Au   -0.25562    0.17046    0.42537
 53 Pd   -0.10126   -0.31478    0.25914
 54 Pd   -0.16706    0.09348    0.37266
 55 Pd   -0.01333   -0.13202    0.24664
 56 Pd   -0.04674    0.00100   -0.07238
 57 Pd   -0.10618   -0.23988    0.11682
 58 Pd   -0.32347   -0.03478   -0.20700
 59 Pd   -0.19304    0.23285    0.09872
 60 Pd    0.02150    0.17180    0.08313
 61 Au   -0.04066    0.23535    0.64349
 62 Pd   -0.05815    0.00930    0.06468
 63 Pd   -0.21503    0.13801   -0.07876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713379    0.022367    9.993171    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120433    2.459159   10.012784    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533087    0.012326   10.007985    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.942907    2.455841   10.010899    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356445    3.287240   12.302219    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950625    0.817540   12.309616    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536729    3.277615   12.322709    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129511    0.845765   12.308367    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532187    1.649291   14.625620    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.934424    4.086292   14.614306    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.340696    1.616732   14.633743    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.807483    4.116166   14.634410    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224960    4.920975   16.956144    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794900    2.457925   16.978983    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.389463    4.899722   16.973572    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955388    2.449297   16.957286    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537887    4.888331   10.005259    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.978786    7.356857    9.918315    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378236    4.915242   10.006357    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804533    7.369541    9.991970    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.231840    8.193029   12.321700    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.811598    5.720564   12.293993    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.404359    8.206430   12.298769    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952348    5.684905   12.323392    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.372860    6.530275   14.631196    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822519    9.039694   14.654406    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.252577    6.551526   14.628122    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643305    8.997026   14.629657    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374363   -0.010141   16.953802    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634786    7.370684   16.938239    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545451    0.003709   16.953228    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.818577    7.369077   16.970930    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366235    0.011901   10.002527    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796421    2.456712    9.962379    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871560    0.021706    9.988963    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300141    2.455712   10.009717    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703822    3.276749   12.321217    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292732    0.849835   12.307339    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.237733    3.288184   12.305540    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787952    0.813751   12.308107    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.250489    1.618907   14.636321    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.660849    4.110388   14.629522    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709128    1.655498   14.628486    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109942    4.088861   14.612973    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.529581    4.894153   16.995713    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115338    2.448441   16.943163    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687032    4.913880   16.939487    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.294146    2.461625   16.954549    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215563    4.917511   10.007407    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.614784    7.371959    9.956541    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702978    4.890179   10.007844    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108641    7.364608    9.934332    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.514239    8.208286   12.359369    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110910    5.702390   12.342746    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035681    8.200588   12.354099    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632289    5.720666   12.341496    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047713    6.553092   14.626427    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460534    8.986377   14.645347    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.507453    6.549514   14.612965    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.939261    9.033649   14.643538    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704422    0.017180   16.958811    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.954499    7.395652   17.014846    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858928    0.000930   16.956966    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.099533    7.385917   16.942622    ( 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 20:20:04  -195.046797  -1.43
iter:   2 20:22:06  -188.408644  -1.66  -1.85
iter:   3 20:24:06  -186.723199  -2.43  -2.13
iter:   4 20:26:07  -187.413821  -2.70  -2.19
iter:   5 20:28:10  -185.458160  -3.11  -2.11
iter:   6 20:30:10  -185.318358  -3.13  -2.54
iter:   7 20:32:09  -185.240178c -3.68  -2.65
iter:   8 20:34:09  -185.223046c -3.71  -2.81
iter:   9 20:36:08  -185.213218c -4.20  -2.92
iter:  10 20:38:08  -185.220919c -4.56  -3.00
iter:  11 20:40:08  -185.213418c -4.81  -2.99
iter:  12 20:42:06  -185.202821c -4.78  -3.03
iter:  13 20:43:56  -185.201938c -4.84  -3.21
iter:  14 20:45:47  -185.200103c -5.03  -3.27
iter:  15 20:47:38  -185.199786c -5.26  -3.37
iter:  16 20:49:29  -185.203090c -5.46  -3.42
iter:  17 20:51:19  -185.201311c -5.46  -3.34
iter:  18 20:53:10  -185.198924c -5.54  -3.39
iter:  19 20:55:09  -185.198799c -5.79  -3.61
iter:  20 20:57:28  -185.198353c -5.93  -3.66
iter:  21 20:59:42  -185.197969c -5.87  -3.74
iter:  22 21:01:43  -185.199157c -5.87  -3.85
iter:  23 21:03:43  -185.198767c -5.83  -3.71
iter:  24 21:05:44  -185.197983c -6.33  -3.78
iter:  25 21:07:45  -185.198040c -6.78  -4.12c
iter:  26 21:09:46  -185.198037c -7.14  -4.16c
iter:  27 21:11:47  -185.198029c -7.06  -4.21c
iter:  28 21:13:48  -185.198161c -7.25  -4.28c
iter:  29 21:15:49  -185.198151c -7.11  -4.26c
iter:  30 21:17:53  -185.198107c -7.29  -4.26c
iter:  31 21:19:53  -185.198143c -7.30  -4.39c
iter:  32 21:21:53  -185.198144c -7.52c -4.57c

Converged after 32 iterations.

Dipole moment: (-35.924907, -1.952956, 0.018404) |e|*Ang

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

Kinetic:       -321.408204
Potential:      +47.370091
External:        +0.000000
XC:             +95.104582
Entropy (-ST):   -3.552587
Local:           -4.488320
--------------------------
Free energy:   -186.974437
Extrapolated:  -185.198144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45294    1.44038
  0   478     -0.44478    1.40690
  0   479     -0.43129    1.34910
  0   480     -0.41047    1.25459

  1   477     -0.39529    1.18235
  1   478     -0.38172    1.11606
  1   479     -0.35482    0.98209
  1   480     -0.34554    0.93576


Fermi level: -0.35840

No gap

Forces in eV/Ang:
  0 Pd    0.03983    0.07135   -0.07069
  1 Pd    0.00494    0.02700    0.03949
  2 Pd   -0.04857    0.03774    0.03483
  3 Pd   -0.07449   -0.00975    0.04166
  4 Pd    0.06317   -0.08931   -0.03389
  5 Pd   -0.05502    0.01526   -0.02314
  6 Pd   -0.06689   -0.07248    0.00604
  7 Pd    0.03773    0.09612    0.01400
  8 Pd   -0.04702    0.07083   -0.02247
  9 Pd   -0.11061   -0.03868    0.10602
 10 Au    0.11214    0.03810    0.00454
 11 Au    0.07572   -0.21182    0.00220
 12 Pd    0.04764    0.00270    0.04102
 13 Pd    0.00723   -0.02110    0.02043
 14 Pd   -0.00409   -0.03988    0.09667
 15 Pd   -0.00679   -0.03361    0.04205
 16 Pd   -0.03503   -0.06221    0.04988
 17 Au   -0.05192    0.00072   -0.22727
 18 Pd    0.00753   -0.01917   -0.01866
 19 Pd    0.04012    0.02321   -0.08180
 20 Pd    0.07227   -0.01384   -0.01595
 21 Pd    0.04248    0.01041   -0.06241
 22 Au   -0.08125   -0.01430   -0.03326
 23 Pd   -0.04998    0.09937   -0.10396
 24 Au   -0.08775    0.17865    0.08638
 25 Au   -0.04476   -0.04318    0.03951
 26 Pd    0.03149    0.05658   -0.01684
 27 Pd   -0.00258   -0.03064    0.04556
 28 Pd   -0.02092   -0.02050    0.05951
 29 Pd    0.00846    0.00549   -0.03459
 30 Pd    0.08390    0.03530    0.06240
 31 Pd    0.06479   -0.02871    0.03121
 32 Pd   -0.05924   -0.01304    0.04722
 33 Au   -0.00070    0.03779   -0.18278
 34 Pd    0.06710   -0.04153    0.00952
 35 Pd    0.07330    0.02125   -0.00592
 36 Pd    0.02323   -0.00150    0.00170
 37 Pd    0.06088    0.04191   -0.07115
 38 Pd   -0.01143   -0.02819   -0.01169
 39 Pd   -0.05056    0.14485   -0.00964
 40 Au   -0.16250    0.13540    0.01343
 41 Pd    0.05394   -0.02329    0.02032
 42 Pd    0.08201    0.06162   -0.03585
 43 Pd    0.00959   -0.01582    0.06898
 44 Au   -0.02489    0.00385    0.15698
 45 Pd   -0.02086   -0.02935   -0.05806
 46 Pd   -0.03013    0.00823   -0.07024
 47 Pd    0.02403    0.04958    0.03098
 48 Pd    0.04807   -0.01158    0.00028
 49 Au    0.00665   -0.01745   -0.15483
 50 Pd   -0.01520   -0.06251    0.09309
 51 Au    0.01790   -0.01920   -0.14778
 52 Au    0.09009   -0.09725   -0.29373
 53 Pd   -0.06990    0.01777   -0.10622
 54 Pd   -0.05925   -0.08752   -0.09940
 55 Pd    0.05371    0.03480   -0.05702
 56 Pd    0.02432   -0.03870    0.00922
 57 Pd   -0.09685    0.03797    0.17125
 58 Pd   -0.01103   -0.10190    0.18733
 59 Pd    0.15087   -0.11572    0.08572
 60 Pd    0.00663    0.07225    0.04624
 61 Au   -0.00125   -0.00824    0.23038
 62 Pd   -0.07476    0.04602    0.10267
 63 Pd   -0.06296   -0.02054   -0.02265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.719599    0.033945    9.984401    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120856    2.462363   10.019263    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.526704    0.018537   10.013120    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.932174    2.454528   10.017278    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359528    3.279573   12.296017    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943336    0.818895   12.305868    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529027    3.270054   12.324391    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135043    0.860748   12.308374    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525812    1.658818   14.621798    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.918331    4.080508   14.622244    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.346246    1.617020   14.634242    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.817595    4.097111   14.634777    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231838    4.922362   16.961529    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795464    2.455764   16.986189    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.391162    4.892807   16.987985    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954101    2.444277   16.962983    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533800    4.877018   10.011525    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.976791    7.354246    9.879597    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379202    4.913277   10.005480    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.810314    7.371573    9.981800    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.242568    8.191862   12.320851    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.818876    5.719334   12.283289    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.400423    8.207576   12.292026    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.945903    5.686916   12.313419    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.362680    6.545396   14.640007    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822383    9.040239   14.662289    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.262592    6.557324   14.625343    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644734    8.991396   14.633828    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.371601   -0.014122   16.960754    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635897    7.371019   16.932377    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.555427    0.008142   16.960389    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.829473    7.365469   16.977870    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.357939    0.012601   10.008026    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796404    2.460640    9.936187    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879944    0.021085    9.988037    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.310918    2.457694   10.010795    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706582    3.276634   12.322172    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300874    0.859731   12.298050    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.240539    3.287225   12.302300    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781106    0.828309   12.305538    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.239372    1.629994   14.638227    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.671419    4.110497   14.630967    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.719115    1.665133   14.623737    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109014    4.085978   14.616712    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.525116    4.890937   17.020482    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.112101    2.443725   16.935656    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.681122    4.914609   16.930028    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298593    2.467681   16.958579    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220832    4.916759   10.008742    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.612177    7.370064    9.932311    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701476    4.879161   10.019191    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108373    7.361230    9.906946    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.519379    8.200879   12.335422    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.101644    5.698747   12.335941    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.026396    8.192867   12.350023    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.637804    5.722066   12.339738    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049494    6.548968   14.626139    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448296    8.986216   14.665736    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.500574    6.537993   14.629371    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952010    9.025365   14.654452    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705510    0.027941   16.965225    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.953649    7.398916   17.050843    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849901    0.006020   16.969095    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.089005    7.386150   16.938810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:24:50  -187.555331  -2.12
iter:   2 21:26:51  -185.925150  -2.30  -2.17
iter:   3 21:28:53  -186.341123  -2.97  -2.48
iter:   4 21:31:13  -185.395549  -3.41  -2.28
iter:   5 21:33:20  -185.294101  -4.08  -2.71
iter:   6 21:35:23  -185.273526c -4.01  -2.97
iter:   7 21:37:25  -185.269456c -4.62  -3.08
iter:   8 21:39:35  -185.263405c -4.54  -3.17
iter:   9 21:41:40  -185.263437c -4.92  -3.30
iter:  10 21:43:46  -185.264551c -5.25  -3.36
iter:  11 21:45:44  -185.262474c -5.53  -3.37
iter:  12 21:47:37  -185.261467c -5.79  -3.44
iter:  13 21:50:01  -185.261229c -5.55  -3.55
iter:  14 21:51:58  -185.260830c -5.63  -3.65
iter:  15 21:53:55  -185.260901c -6.22  -3.73
iter:  16 21:55:52  -185.261104c -6.29  -3.77
iter:  17 21:57:49  -185.260853c -6.17  -3.78
iter:  18 21:59:45  -185.260744c -6.13  -3.78
iter:  19 22:02:02  -185.260547c -6.45  -3.98
iter:  20 22:04:28  -185.260467c -6.72  -4.10c
iter:  21 22:06:42  -185.260528c -6.68  -4.16c
iter:  22 22:08:50  -185.260534c -6.78  -4.25c
iter:  23 22:10:58  -185.260391c -6.95  -4.21c
iter:  24 22:13:00  -185.260435c -7.27  -4.35c
iter:  25 22:15:02  -185.260428c -7.79c -4.46c

Converged after 25 iterations.

Dipole moment: (-36.181573, -3.419537, 0.020943) |e|*Ang

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

Kinetic:       -327.795974
Potential:      +52.735937
External:        +0.000000
XC:             +96.091047
Entropy (-ST):   -3.552014
Local:           -4.515431
--------------------------
Free energy:   -187.036435
Extrapolated:  -185.260428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45634    1.43829
  0   478     -0.44808    1.40429
  0   479     -0.43330    1.34072
  0   480     -0.41429    1.25414

  1   477     -0.39718    1.17256
  1   478     -0.38633    1.11948
  1   479     -0.36227    0.99971
  1   480     -0.34892    0.93306


Fermi level: -0.36232

No gap

Forces in eV/Ang:
  0 Pd    0.02848   -0.00703   -0.05189
  1 Pd    0.00144    0.01727   -0.03853
  2 Pd   -0.03452   -0.01034    0.00160
  3 Pd   -0.01649   -0.00115   -0.00382
  4 Pd    0.03030   -0.00997   -0.00327
  5 Pd   -0.00589   -0.01088    0.05732
  6 Pd    0.00488    0.02899    0.03234
  7 Pd   -0.01429   -0.06917    0.04146
  8 Pd    0.04609   -0.03752    0.02247
  9 Pd    0.03687    0.04006    0.08072
 10 Au   -0.01602    0.01955    0.02345
 11 Au   -0.06903    0.09843    0.01227
 12 Pd    0.00225   -0.00788    0.00546
 13 Pd   -0.00013   -0.01040    0.04075
 14 Pd   -0.00075   -0.00448    0.00036
 15 Pd    0.00462   -0.02116    0.02845
 16 Pd   -0.02053   -0.00485    0.01005
 17 Au   -0.00291    0.00837   -0.13757
 18 Pd   -0.00259   -0.00533   -0.03190
 19 Pd   -0.01288    0.03709   -0.05245
 20 Pd   -0.03465    0.00189   -0.03623
 21 Pd   -0.02696    0.02879    0.06060
 22 Au   -0.02070   -0.00777   -0.06687
 23 Pd   -0.00661    0.07863   -0.02948
 24 Au    0.01054   -0.06055    0.06532
 25 Au   -0.00705   -0.02472   -0.01424
 26 Pd   -0.09181   -0.04139   -0.01940
 27 Pd   -0.02334    0.06056    0.01490
 28 Pd   -0.02948    0.02014    0.08509
 29 Pd   -0.00026    0.00347    0.01866
 30 Pd    0.04221    0.01818    0.03941
 31 Pd    0.01675   -0.01361    0.01305
 32 Pd   -0.01435   -0.02169    0.03293
 33 Au    0.01331   -0.00158   -0.11430
 34 Pd    0.02033   -0.02119    0.00137
 35 Pd    0.00453    0.02142   -0.04983
 36 Pd   -0.01107    0.02397    0.02964
 37 Pd   -0.00202   -0.04636    0.03920
 38 Pd   -0.01295   -0.01607   -0.04064
 39 Pd    0.01248    0.00803   -0.02419
 40 Au    0.03520   -0.07365    0.00974
 41 Pd   -0.02144   -0.01936   -0.01199
 42 Pd   -0.05150   -0.02646   -0.02187
 43 Pd    0.03078    0.05064    0.07045
 44 Au   -0.00920    0.01964    0.11646
 45 Pd    0.00652   -0.00032    0.00039
 46 Pd    0.01537    0.01092   -0.00343
 47 Pd   -0.00835    0.01785    0.01147
 48 Pd    0.04159   -0.02068   -0.03237
 49 Au    0.03689   -0.00840   -0.09835
 50 Pd   -0.01383    0.00866    0.01863
 51 Au   -0.00562   -0.01252   -0.08323
 52 Au   -0.00971   -0.02728   -0.06802
 53 Pd    0.00843    0.07543   -0.06756
 54 Pd    0.06515   -0.03602   -0.11432
 55 Pd    0.01474    0.02149   -0.06880
 56 Pd    0.03840   -0.02543   -0.02779
 57 Pd    0.06708    0.01694   -0.05030
 58 Pd    0.01815   -0.00630    0.09428
 59 Pd   -0.02831   -0.01051    0.03035
 60 Pd   -0.00214    0.02150    0.04045
 61 Au    0.00241   -0.01700    0.14577
 62 Pd   -0.02082    0.03562    0.05731
 63 Pd   -0.00784   -0.05008    0.04999

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.725691    0.038111    9.974712    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121162    2.465675   10.017436    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519982    0.019992   10.015468    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.925721    2.453857   10.019529    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363559    3.275961   12.292843    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939689    0.818022   12.311152    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526700    3.270831   12.329108    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135638    0.858821   12.313071    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528770    1.658162   14.622826    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.916051    4.082896   14.634172    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.345037    1.618715   14.637251    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.813368    4.102757   14.636415    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234974    4.922139   16.964350    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795611    2.453743   16.994734    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.392122    4.889214   16.994100    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954076    2.439613   16.968728    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.529771    4.871374   10.015205    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.976432    7.353761    9.846016    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379274    4.911938   10.001543    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811168    7.376689    9.971492    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.242906    8.191728   12.316349    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.818831    5.721882   12.285878    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.397456    8.207598   12.280873    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.942537    5.695381   12.306468    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.360081    6.542804   14.650997    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822423    9.038501   14.664183    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.256522    6.554399   14.621797    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642787    8.996165   14.636999    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366938   -0.013507   16.973655    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636311    7.371509   16.932053    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.564348    0.012078   16.967842    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.836259    7.362406   16.982698    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.352793    0.010666   10.014086    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.798012    2.461858    9.911538    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.885690    0.019077    9.987473    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.315981    2.460938   10.005531    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706309    3.279488   12.326246    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303924    0.858844   12.299050    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.240815    3.285355   12.295822    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.779826    0.834389   12.301379    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.240828    1.624474   14.640189    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.673655    4.108729   14.629903    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716794    1.666068   14.619187    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111990    4.090787   14.625826    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.522018    4.891400   17.045142    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111504    2.441651   16.932708    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.680280    4.916159   16.925778    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.299585    2.472190   16.961573    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227787    4.914092   10.005592    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.615002    7.368356    9.910091    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.699288    4.875317   10.025848    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.107158    7.358223    9.884608    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.519174    8.195500   12.320014    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.098924    5.705388   12.326244    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.030269    8.186046   12.336091    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641541    5.724695   12.331687    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054602    6.544406   14.622429    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451540    8.987346   14.667521    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.499104    6.532914   14.645970    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952559    9.021908   14.662435    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705725    0.035062   16.972731    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.953485    7.398894   17.083804    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.843897    0.012199   16.980648    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.083460    7.380692   16.943164    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:17:59  -186.076776  -2.54
iter:   2 22:19:58  -185.555238  -2.71  -2.36
iter:   3 22:21:57  -185.469507  -3.58  -2.68
iter:   4 22:23:55  -185.325152c -4.06  -2.64
iter:   5 22:25:53  -185.299443c -4.58  -2.94
iter:   6 22:27:52  -185.291063c -4.47  -3.17
iter:   7 22:29:53  -185.290221c -5.03  -3.35
iter:   8 22:31:54  -185.289068c -5.17  -3.45
iter:   9 22:33:54  -185.289252c -5.72  -3.55
iter:  10 22:35:54  -185.292554c -5.55  -3.60
iter:  11 22:37:55  -185.289350c -5.63  -3.43
iter:  12 22:39:55  -185.288406c -5.88  -3.69
iter:  13 22:41:55  -185.288561c -6.18  -3.86
iter:  14 22:43:56  -185.288443c -6.53  -3.92
iter:  15 22:45:56  -185.288373c -6.45  -4.00c
iter:  16 22:47:53  -185.288481c -6.48  -4.07c
iter:  17 22:49:42  -185.288272c -6.68  -3.93
iter:  18 22:51:31  -185.288138c -6.90  -4.22c
iter:  19 22:53:21  -185.288131c -7.29  -4.34c
iter:  20 22:55:11  -185.288112c -7.22  -4.39c
iter:  21 22:57:00  -185.288098c -7.38  -4.48c
iter:  22 22:58:50  -185.288097c -7.57c -4.53c

Converged after 22 iterations.

Dipole moment: (-37.797440, -4.508938, 0.023907) |e|*Ang

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

Kinetic:       -333.609058
Potential:      +57.559568
External:        +0.000000
XC:             +97.082639
Entropy (-ST):   -3.546334
Local:           -4.548080
--------------------------
Free energy:   -187.061264
Extrapolated:  -185.288097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45965    1.43591
  0   478     -0.45166    1.40300
  0   479     -0.43633    1.33691
  0   480     -0.41797    1.25315

  1   477     -0.40019    1.16825
  1   478     -0.39012    1.11894
  1   479     -0.36677    1.00281
  1   480     -0.35182    0.92817


Fermi level: -0.36621

No gap

Forces in eV/Ang:
  0 Pd   -0.00886   -0.02045   -0.03374
  1 Pd   -0.00908   -0.00632   -0.02456
  2 Pd    0.00657   -0.02590   -0.01106
  3 Pd    0.02790   -0.00612   -0.00354
  4 Pd    0.00336    0.03910   -0.00394
  5 Pd    0.02544   -0.01620    0.04577
  6 Pd    0.02837    0.05886    0.05201
  7 Pd   -0.03583   -0.06769    0.01572
  8 Pd    0.01718   -0.03239    0.03847
  9 Pd    0.04665    0.04595    0.03551
 10 Au    0.02718    0.01910    0.03086
 11 Au   -0.02623    0.00896    0.00511
 12 Pd   -0.01937   -0.01274   -0.00761
 13 Pd   -0.00184    0.00929    0.00444
 14 Pd   -0.01176    0.00607    0.01461
 15 Pd    0.00567    0.02206    0.03399
 16 Pd    0.00556    0.03567   -0.01762
 17 Au    0.00950    0.00114   -0.06945
 18 Pd    0.00695    0.00987   -0.01148
 19 Pd   -0.01281   -0.00535   -0.03306
 20 Pd   -0.02606   -0.01863   -0.04247
 21 Pd   -0.04816    0.02613    0.01595
 22 Au   -0.02669   -0.03136   -0.02007
 23 Pd    0.02989    0.03843    0.02022
 24 Au   -0.03194    0.00456    0.02257
 25 Au   -0.02972   -0.02695    0.00259
 26 Pd   -0.03304   -0.01873   -0.01781
 27 Pd    0.02399   -0.00246   -0.02215
 28 Pd    0.01015    0.01338    0.04121
 29 Pd   -0.00706   -0.00192    0.00051
 30 Pd   -0.02564   -0.00989    0.01798
 31 Pd   -0.01821    0.01083    0.00572
 32 Pd    0.01100   -0.00348    0.00776
 33 Au    0.00207   -0.02465   -0.04016
 34 Pd   -0.00373    0.00136   -0.01090
 35 Pd   -0.02263   -0.01577   -0.03689
 36 Pd    0.00366    0.00483    0.01998
 37 Pd   -0.02378   -0.06484    0.01887
 38 Pd   -0.03272   -0.01218   -0.01931
 39 Pd    0.03518   -0.03317   -0.02526
 40 Au    0.00110   -0.01995    0.00638
 41 Pd   -0.07782   -0.00964   -0.03256
 42 Pd   -0.03132   -0.04959    0.01591
 43 Pd    0.04176    0.03037    0.02498
 44 Au    0.02166    0.00044    0.07840
 45 Pd    0.01689    0.01019    0.01644
 46 Pd    0.01920    0.00111    0.03125
 47 Pd   -0.01706   -0.00216    0.00149
 48 Pd   -0.00910    0.00597   -0.03060
 49 Au   -0.00121    0.00614   -0.04768
 50 Pd    0.00061    0.03298   -0.04180
 51 Au    0.01376    0.00072   -0.06628
 52 Au   -0.00240    0.00249    0.03063
 53 Pd    0.06222    0.05135   -0.00033
 54 Pd    0.04517    0.01322   -0.04864
 55 Pd   -0.03816    0.02899   -0.03372
 56 Pd   -0.02040    0.04269   -0.04702
 57 Pd    0.05131   -0.00563   -0.08056
 58 Pd    0.05785    0.05346    0.01861
 59 Pd   -0.04528   -0.05040    0.01710
 60 Pd   -0.00300   -0.02321    0.00820
 61 Au    0.01116    0.00787    0.05706
 62 Pd    0.00911   -0.01293    0.02728
 63 Pd    0.02235   -0.00558    0.05009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.727900    0.038778    9.964546    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120075    2.466658   10.014283    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517138    0.017918   10.015694    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.925300    2.452498   10.020983    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366327    3.278637   12.290015    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940602    0.815625   12.319143    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.528452    3.278148   12.338629    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131717    0.850922   12.317236    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531316    1.654916   14.628071    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.919070    4.089407   14.645508    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.349619    1.622291   14.642920    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.809667    4.102798   14.637856    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234631    4.920448   16.965314    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795516    2.453866   16.999873    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.391061    4.887513   17.001013    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954664    2.440039   16.976808    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528236    4.872347   10.015252    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.977153    7.353366    9.816421    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380452    4.912452    9.998144    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.810660    7.378354    9.960935    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.241128    8.188816   12.308345    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.813170    5.726475   12.287435    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.391616    8.203264   12.272488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944331    5.704888   12.304750    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.352746    6.545223   14.660167    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.818033    9.033893   14.666565    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.250930    6.551604   14.617398    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645599    8.996821   14.635890    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366041   -0.011999   16.985868    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635665    7.371501   16.931041    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.566008    0.013010   16.974620    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.838171    7.362098   16.986534    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.350901    0.009445   10.018567    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.798945    2.459548    9.891597    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.888897    0.018217    9.985609    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.316594    2.460361    9.998320    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707196    3.281295   12.330850    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303151    0.850843   12.300550    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.236634    3.282635   12.289991    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783146    0.834722   12.295735    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.239379    1.621513   14.642198    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.665206    4.106579   14.625142    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713141    1.661000   14.618818    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119011    4.096553   14.633810    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.523126    4.891213   17.070208    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113126    2.441490   16.932582    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.681721    4.917072   16.926910    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298280    2.474729   16.963668    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.230205    4.913720   10.000180    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.615623    7.368209    9.890441    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698229    4.876669   10.024538    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108654    7.356574    9.861859    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.519822    8.192283   12.313692    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.105087    5.714887   12.320947    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036695    8.183768   12.322658    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638607    5.730189   12.323214    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054100    6.547903   14.614272    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458024    8.987126   14.660333    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.505712    6.536450   14.658281    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948730    9.011768   14.669917    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705563    0.036411   16.977976    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.954878    7.400425   17.111026    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.841230    0.013731   16.991239    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.082691    7.377667   16.951387    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:01:47  -186.283527  -2.59
iter:   2 23:04:05  -191.098837  -2.34  -2.31
iter:   3 23:06:34  -185.734245  -2.69  -1.99
iter:   4 23:08:36  -185.332994  -3.56  -2.59
iter:   5 23:10:39  -185.318327c -4.23  -3.02
iter:   6 23:12:52  -185.310791c -4.73  -3.13
iter:   7 23:15:02  -185.308188c -4.74  -3.24
iter:   8 23:17:08  -185.306189c -5.01  -3.39
iter:   9 23:19:14  -185.305587c -5.66  -3.53
iter:  10 23:21:26  -185.305852c -5.87  -3.59
iter:  11 23:23:28  -185.306102c -5.50  -3.61
iter:  12 23:25:29  -185.304988c -5.90  -3.70
iter:  13 23:27:31  -185.304736c -6.13  -3.80
iter:  14 23:29:32  -185.304616c -6.49  -3.96
iter:  15 23:31:34  -185.304454c -6.67  -4.06c
iter:  16 23:33:38  -185.304311c -6.66  -4.12c
iter:  17 23:35:38  -185.304204c -6.65  -4.15c
iter:  18 23:37:38  -185.304149c -6.88  -4.34c
iter:  19 23:39:37  -185.304166c -7.31  -4.30c
iter:  20 23:41:36  -185.304216c -7.08  -4.51c
iter:  21 23:43:36  -185.304230c -7.63c -4.61c

Converged after 21 iterations.

Dipole moment: (-37.969094, -5.215949, 0.024290) |e|*Ang

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

Kinetic:       -338.864012
Potential:      +61.851442
External:        +0.000000
XC:             +98.034864
Entropy (-ST):   -3.539723
Local:           -4.556662
--------------------------
Free energy:   -187.074091
Extrapolated:  -185.304230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46226    1.43263
  0   478     -0.45483    1.40198
  0   479     -0.44007    1.33830
  0   480     -0.42153    1.25380

  1   477     -0.40404    1.17036
  1   478     -0.39371    1.11982
  1   479     -0.36957    0.99968
  1   480     -0.35463    0.92514


Fermi level: -0.36963

No gap

Forces in eV/Ang:
  0 Pd   -0.02561   -0.02538    0.00137
  1 Pd   -0.00035   -0.01362    0.03784
  2 Pd    0.02814   -0.00893    0.00074
  3 Pd    0.02601   -0.00241    0.02649
  4 Pd   -0.01397    0.02636   -0.00056
  5 Pd    0.01947    0.00937    0.02020
  6 Pd    0.02146    0.01235    0.01900
  7 Pd   -0.00834   -0.01209   -0.01362
  8 Pd    0.00258   -0.01642    0.02839
  9 Pd    0.02874    0.00984    0.01066
 10 Au    0.00049   -0.01249    0.01889
 11 Au   -0.01750    0.01864   -0.00257
 12 Pd   -0.01785   -0.00393   -0.02040
 13 Pd    0.00133    0.01076   -0.00089
 14 Pd   -0.00344    0.02240    0.01784
 15 Pd    0.00429    0.02065    0.02158
 16 Pd    0.02550    0.02923   -0.00879
 17 Au    0.00903    0.00339   -0.00554
 18 Pd    0.00784    0.00671    0.00149
 19 Pd   -0.01373   -0.02582   -0.01234
 20 Pd   -0.01057   -0.00929   -0.01527
 21 Pd   -0.02584   -0.00132   -0.00821
 22 Au   -0.00563   -0.01590   -0.01005
 23 Pd    0.03077   -0.01079    0.02642
 24 Au    0.01358   -0.00414    0.01285
 25 Au    0.00579   -0.01400   -0.00239
 26 Pd   -0.00488    0.00539   -0.00100
 27 Pd    0.02210   -0.02041   -0.01726
 28 Pd    0.02762   -0.00298   -0.02506
 29 Pd   -0.00290   -0.00443   -0.02482
 30 Pd   -0.04206   -0.02278   -0.01323
 31 Pd   -0.02898    0.01194    0.00120
 32 Pd    0.01741    0.00398   -0.01800
 33 Au   -0.00479   -0.01283    0.02032
 34 Pd   -0.01299   -0.00083   -0.02058
 35 Pd   -0.02281   -0.01911    0.01166
 36 Pd    0.00524    0.00314   -0.00533
 37 Pd   -0.01878   -0.01969    0.00283
 38 Pd   -0.01703   -0.00151   -0.02131
 39 Pd    0.01911   -0.01858   -0.00608
 40 Au    0.01826   -0.02186    0.00511
 41 Pd   -0.01409    0.01448   -0.01591
 42 Pd   -0.01029   -0.01717    0.03657
 43 Pd   -0.01326    0.01897    0.00381
 44 Au    0.01953    0.00683    0.02686
 45 Pd    0.00558    0.01278    0.01615
 46 Pd    0.00752   -0.00161   -0.00202
 47 Pd   -0.00703   -0.01446   -0.01554
 48 Pd   -0.03761    0.00755   -0.00943
 49 Au   -0.00622    0.00918   -0.00686
 50 Pd    0.00737    0.02435   -0.03145
 51 Au    0.01757    0.01483   -0.02751
 52 Au    0.00444    0.01031    0.02315
 53 Pd    0.03271   -0.00162    0.03966
 54 Pd    0.00015    0.02635   -0.01184
 55 Pd   -0.02918   -0.00339   -0.01069
 56 Pd   -0.02010    0.02024   -0.01483
 57 Pd   -0.00585   -0.00721   -0.01280
 58 Pd    0.00608    0.03674   -0.00253
 59 Pd   -0.03970    0.00021    0.01564
 60 Pd   -0.00791   -0.02884   -0.00653
 61 Au    0.00712    0.00781    0.01385
 62 Pd    0.01837   -0.03007   -0.01070
 63 Pd    0.02330    0.02335    0.00373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.725572    0.036009    9.962811    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119974    2.465488   10.018063    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519551    0.016661   10.015942    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.927837    2.452032   10.024306    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365800    3.281310   12.289570    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942667    0.816453   12.322856    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530853    3.280240   12.342125    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130333    0.848265   12.316658    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532192    1.652551   14.632089    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.922733    4.091510   14.649468    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.350818    1.621769   14.645962    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.806804    4.104802   14.637840    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232714    4.919702   16.963263    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795707    2.454902   17.000616    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.390433    4.889813   17.004105    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955262    2.442138   16.980603    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.530661    4.875673   10.014564    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.977816    7.353938    9.810773    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381486    4.913121    9.997482    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.809012    7.376063    9.957508    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.239583    8.187382   12.305254    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809405    5.727250   12.287156    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.389521    8.200707   12.269712    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947806    5.706339   12.306736    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.353300    6.545416   14.663765    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.817759    9.031080   14.666409    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.248663    6.551805   14.616588    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.648103    8.995122   14.634204    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.368757   -0.012003   16.985381    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635295    7.371062   16.928170    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.562136    0.010805   16.974489    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.835334    7.363182   16.987202    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.352359    0.009387   10.017505    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.798619    2.458011    9.890065    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.888225    0.017414    9.983178    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.314301    2.458439    9.998310    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707881    3.282095   12.330987    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.301112    0.847229   12.301163    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233859    3.281776   12.286508    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785636    0.833480   12.294220    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.240631    1.618712   14.643149    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.662569    4.107604   14.622825    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711386    1.658397   14.622652    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118634    4.099865   14.636344    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.525357    4.892388   17.077573    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113944    2.442876   16.934209    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.682870    4.917145   16.926464    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.297283    2.473720   16.962321    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.226769    4.914251    9.998133    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.615550    7.369081    9.886138    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698745    4.879599   10.021379    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.110977    7.357958    9.855222    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.520965    8.192223   12.313142    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109311    5.716808   12.323540    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.037887    8.185683   12.317876    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635374    5.730858   12.319879    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052300    6.550119   14.611537    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458300    8.986836   14.658383    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.507463    6.540502   14.661388    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.944352    9.009893   14.673187    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704620    0.033668   16.978360    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.955896    7.401072   17.117652    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.842530    0.011008   16.992160    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.085080    7.379320   16.953128    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:46:33  -185.479869  -3.28
iter:   2 23:48:25  -185.594327  -3.25  -2.70
iter:   3 23:50:16  -185.612958c -3.58  -2.64
iter:   4 23:52:08  -185.311785c -4.20  -2.56
iter:   5 23:54:09  -185.310461c -5.17  -3.43
iter:   6 23:56:44  -185.309534c -5.50  -3.53
iter:   7 23:59:04  -185.308756c -5.53  -3.64
iter:   8 00:01:11  -185.308762c -5.82  -3.79
iter:   9 00:03:17  -185.308697c -6.41  -3.91
iter:  10 00:05:24  -185.309320c -6.20  -3.96
iter:  11 00:07:29  -185.308657c -6.34  -3.77
iter:  12 00:09:34  -185.308623c -6.69  -4.14c
iter:  13 00:11:40  -185.308556c -7.06  -4.25c
iter:  14 00:13:45  -185.308563c -7.39  -4.30c
iter:  15 00:15:51  -185.308533c -7.42c -4.36c

Converged after 15 iterations.

Dipole moment: (-37.498660, -4.770008, 0.024553) |e|*Ang

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

Kinetic:       -340.756694
Potential:      +63.470046
External:        +0.000000
XC:             +98.291188
Entropy (-ST):   -3.539025
Local:           -4.543561
--------------------------
Free energy:   -187.078046
Extrapolated:  -185.308533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46355    1.43224
  0   478     -0.45627    1.40219
  0   479     -0.44211    1.34119
  0   480     -0.42344    1.25624

  1   477     -0.40618    1.17400
  1   478     -0.39520    1.12030
  1   479     -0.37060    0.99793
  1   480     -0.35594    0.92473


Fermi level: -0.37102

No gap

Forces in eV/Ang:
  0 Pd   -0.00185   -0.00012    0.00935
  1 Pd    0.00528   -0.00182    0.03998
  2 Pd    0.01260    0.01173    0.00539
  3 Pd   -0.00391   -0.00075    0.01689
  4 Pd   -0.00881   -0.01036    0.01496
  5 Pd   -0.00284    0.00973    0.00587
  6 Pd   -0.00746   -0.01105    0.01371
  7 Pd    0.00383    0.01377    0.00519
  8 Pd   -0.01269    0.00824    0.00244
  9 Pd   -0.02454   -0.01142    0.00756
 10 Au   -0.00703   -0.00024   -0.00232
 11 Au    0.01686   -0.02026   -0.01033
 12 Pd    0.00563    0.00047   -0.01215
 13 Pd    0.00846    0.00559   -0.00098
 14 Pd    0.00121    0.01290    0.01887
 15 Pd   -0.00684   -0.00294    0.00523
 16 Pd    0.00601    0.00341    0.00735
 17 Au   -0.00196   -0.00415    0.00575
 18 Pd   -0.01081   -0.00598   -0.00706
 19 Pd    0.00124   -0.00460   -0.00329
 20 Pd    0.00258    0.00650   -0.00382
 21 Pd    0.00932   -0.00450   -0.00414
 22 Au    0.00986    0.00751    0.01355
 23 Pd   -0.00480   -0.01817    0.02140
 24 Au   -0.00494    0.01638    0.00098
 25 Au    0.00375    0.01370   -0.02866
 26 Pd    0.01785    0.00248   -0.00634
 27 Pd   -0.00417   -0.00626   -0.01342
 28 Pd   -0.00232   -0.00786   -0.01888
 29 Pd    0.00269   -0.00286   -0.01220
 30 Pd   -0.00537   -0.00997   -0.01295
 31 Pd   -0.00436    0.00620    0.01580
 32 Pd    0.00112    0.00616   -0.01806
 33 Au   -0.00821   -0.00282    0.01863
 34 Pd   -0.00692   -0.00038   -0.01836
 35 Pd    0.00673    0.00067    0.02020
 36 Pd    0.00395   -0.00053   -0.00249
 37 Pd    0.01425    0.01785    0.00381
 38 Pd    0.00617    0.00235    0.01333
 39 Pd   -0.00557    0.00147    0.01107
 40 Au   -0.00222    0.02852   -0.01282
 41 Pd    0.00290    0.00357   -0.01572
 42 Pd    0.02452    0.01075   -0.00381
 43 Pd   -0.00368   -0.00925   -0.00282
 44 Au   -0.00236    0.00632   -0.00611
 45 Pd    0.00337    0.01406    0.00510
 46 Pd    0.00123    0.00361   -0.00964
 47 Pd   -0.00025    0.00245   -0.00705
 48 Pd   -0.00727   -0.00154   -0.00268
 49 Au    0.00371   -0.00019    0.01088
 50 Pd    0.01479    0.00492    0.00082
 51 Au    0.00477   -0.00453    0.00233
 52 Au   -0.00783   -0.00615    0.00572
 53 Pd   -0.00426   -0.01817    0.01026
 54 Pd   -0.01123    0.00031   -0.00655
 55 Pd    0.00415   -0.01181   -0.00686
 56 Pd   -0.00919   -0.00355   -0.00623
 57 Pd   -0.02619   -0.01082   -0.00559
 58 Pd   -0.00435   -0.00657   -0.00281
 59 Pd    0.00893   -0.00494   -0.00707
 60 Pd    0.00086   -0.00882   -0.00140
 61 Au   -0.00133   -0.00269    0.00477
 62 Pd    0.00706   -0.01306    0.00319
 63 Pd    0.00200    0.00443   -0.00565

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.412    42.412   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    202.556   202.556   1.0% |
Hamiltonian:                                23.953     0.116   0.0% |
 Atomic:                                     3.082     1.272   0.0% |
  XC Correction:                             1.811     1.811   0.0% |
 Calculate atomic Hamiltonians:             14.803    14.803   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                 5.883     5.883   0.0% |
LCAO initialization:                       175.310     0.377   0.0% |
 LCAO eigensolver:                           8.479     0.002   0.0% |
  Calculate projections:                     0.095     0.095   0.0% |
  DenseAtomicCorrection:                     0.093     0.093   0.0% |
  Distribute overlap matrix:                 0.333     0.333   0.0% |
  Orbital Layouts:                           1.232     1.232   0.0% |
  Potential matrix:                          6.656     6.656   0.0% |
  Sum over cells:                            0.068     0.068   0.0% |
 LCAO to grid:                             164.489   164.489   0.8% |
 Set positions (LCAO WFS):                   1.965     0.490   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.062     1.062   0.0% |
  ST tci:                                    0.333     0.333   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.487     0.487   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                               18909.431   515.156   2.7% ||
 Davidson:                               16502.067  3443.792  17.7% |------|
  Apply H:                                1386.139  1365.835   7.0% |--|
   HMM T:                                   20.304    20.304   0.1% |
  Subspace diag:                          2690.687     0.036   0.0% |
   calc_h_matrix:                         1840.955   492.035   2.5% ||
    Apply H:                              1348.920  1328.291   6.8% |--|
     HMM T:                                 20.629    20.629   0.1% |
   diagonalize:                             76.071    76.071   0.4% |
   rotate_psi:                             773.626   773.626   4.0% |-|
  calc. matrices:                         5960.808  3217.045  16.6% |------|
   Apply H:                               2743.763  2702.962  13.9% |-----|
    HMM T:                                  40.801    40.801   0.2% |
  diagonalize:                            1538.956  1538.956   7.9% |--|
  rotate_psi:                             1481.684  1481.684   7.6% |--|
 Density:                                 1213.123     0.007   0.0% |
  Atomic density matrices:                   5.703     5.703   0.0% |
  Mix:                                     448.347   448.347   2.3% ||
  Multipole moments:                         0.170     0.170   0.0% |
  Pseudo density:                          758.896   758.890   3.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              616.060     2.477   0.0% |
  Atomic:                                  113.315    72.428   0.4% |
   XC Correction:                           40.887    40.887   0.2% |
  Calculate atomic Hamiltonians:           367.414   367.414   1.9% ||
  Communicate:                               1.186     1.186   0.0% |
  Poisson:                                   1.350     1.350   0.0% |
  XC 3D grid:                              130.318   130.318   0.7% |
 Orthonormalize:                            63.025     0.002   0.0% |
  calc_s_matrix:                            10.418    10.418   0.1% |
  inverse-cholesky:                          1.208     1.208   0.0% |
  projections:                              35.107    35.107   0.2% |
  rotate_psi_s:                             16.290    16.290   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      83.690    83.690   0.4% |
-------------------------------------------------------------------
Total:                                             19437.888 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:16:24 2023
