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

User:   lacmarco@node490.cluster
Date:   Mon Mar 27 14:07:37 2023
Arch:   x86_64
Pid:    35956
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: -13335619.218556

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: 252.18 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 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: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Au     Au    PPd    PPd    Au     Pd       
                                                            
            Pd     Pd    APd    PPd    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Au     Au     Au           
               Au    PPd    PAu    PPd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Au               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 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 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 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 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     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 Au     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 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    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 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:16:27  -239.699124
iter:   2 14:19:27  -222.766057  -1.34  -1.20
iter:   3 14:22:35  -212.411033  -1.20  -1.27
iter:   4 14:25:42  -230.743631  -0.75  -1.35
iter:   5 14:28:51  -198.194576  -1.23  -1.44
iter:   6 14:32:01  -189.873014  -1.98  -1.76
iter:   7 14:35:14  -187.745271  -2.35  -1.82
iter:   8 14:38:21  -188.514418  -2.14  -1.87
iter:   9 14:41:35  -185.742657  -2.37  -1.90
iter:  10 14:44:52  -185.322297  -2.77  -2.03
iter:  11 14:48:04  -185.345242c -2.98  -2.09
iter:  12 14:51:18  -185.307871c -3.03  -2.17
iter:  13 14:54:30  -185.237234c -3.23  -2.23
iter:  14 14:57:37  -185.294292c -3.42  -2.33
iter:  15 15:00:46  -185.120938c -3.47  -2.40
iter:  16 15:03:55  -184.964809c -3.58  -2.47
iter:  17 15:06:59  -184.933232c -3.75  -2.68
iter:  18 15:10:02  -184.908925c -4.11  -2.80
iter:  19 15:13:08  -184.894724c -4.24  -2.87
iter:  20 15:16:17  -184.893556c -4.34  -2.95
iter:  21 15:19:29  -184.887121c -4.75  -2.99
iter:  22 15:22:34  -184.877238c -4.62  -3.04
iter:  23 15:25:38  -184.876205c -4.81  -3.15
iter:  24 15:28:46  -184.876673c -5.11  -3.22
iter:  25 15:31:53  -184.874237c -5.42  -3.21
iter:  26 15:35:03  -184.877068c -5.43  -3.30
iter:  27 15:38:13  -184.876442c -5.29  -3.31
iter:  28 15:41:20  -184.873781c -5.63  -3.36
iter:  29 15:44:25  -184.873798c -5.86  -3.55
iter:  30 15:47:31  -184.873774c -5.93  -3.67
iter:  31 15:50:38  -184.873707c -6.08  -3.70
iter:  32 15:53:42  -184.873650c -6.25  -3.80
iter:  33 15:56:55  -184.873536c -6.20  -3.91
iter:  34 16:00:04  -184.873484c -6.62  -3.88
iter:  35 16:03:14  -184.873208c -6.58  -4.05c
iter:  36 16:06:28  -184.873039c -6.64  -4.18c
iter:  37 16:09:38  -184.873014c -7.05  -4.23c
iter:  38 16:12:47  -184.872931c -7.55c -4.25c

Converged after 38 iterations.

Dipole moment: (-27.754482, 0.231125, -0.000497) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -307.146276
Potential:      +32.357972
External:        +0.000000
XC:             +96.397554
Entropy (-ST):   -3.602587
Local:           -4.680887
--------------------------
Free energy:   -186.674224
Extrapolated:  -184.872931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45023    1.42220
  0   481     -0.44023    1.38028
  0   482     -0.43070    1.33882
  0   483     -0.41013    1.24479

  1   480     -0.40421    1.21681
  1   481     -0.38249    1.11121
  1   482     -0.36950    1.04670
  1   483     -0.32468    0.82447


Fermi level: -0.36015

No gap

Forces in eV/Ang:
  0 Pd   -0.15483    0.10182   -0.06577
  1 Pd   -0.06714    0.10702    0.09690
  2 Au   -0.08872    0.32654   -0.67032
  3 Pd    0.05331    0.13575    0.07359
  4 Pd   -0.08746    0.24654   -0.11331
  5 Pd   -0.14720    0.45798   -0.08626
  6 Pd    0.00734    0.01096    0.02350
  7 Pd   -0.04411    0.34976    0.05256
  8 Pd   -0.10345    0.16195   -0.07479
  9 Pd    0.10046   -0.08018   -0.23039
 10 Au    0.00765    0.27933    0.22578
 11 Pd    0.09443    0.16218   -0.05731
 12 Pd   -0.12433   -0.02285   -0.08330
 13 Pd    0.08806    0.05280    0.02923
 14 Pd    0.14142    0.00124   -0.05405
 15 Pd   -0.02171   -0.03525    0.06506
 16 Pd    0.00144    0.01241    0.14986
 17 Pd   -0.07577   -0.03928   -0.01345
 18 Pd    0.03055   -0.01175    0.09327
 19 Pd   -0.19878   -0.21654   -0.21642
 20 Au   -0.29838   -0.17164    0.24128
 21 Pd   -0.03041   -0.33810    0.09340
 22 Au   -0.24862   -0.03017   -0.01563
 23 Pd   -0.02015   -0.18959   -0.08640
 24 Pd    0.18851   -0.06759    0.08753
 25 Pd   -0.11326   -0.06688    0.27060
 26 Pd   -0.10602   -0.23218    0.11606
 27 Au   -0.12543   -0.07894    0.41738
 28 Pd    0.09789   -0.05620    0.15015
 29 Pd   -0.06274    0.01519    0.04078
 30 Pd   -0.07527    0.04018    0.03768
 31 Pd   -0.03992   -0.02145   -0.11974
 32 Pd    0.13338    0.17457   -0.23125
 33 Pd   -0.00755    0.10663   -0.01564
 34 Pd    0.06908   -0.02904   -0.06687
 35 Pd    0.02965    0.01718    0.11443
 36 Pd   -0.00578    0.08121   -0.10484
 37 Pd    0.01266    0.11201   -0.09367
 38 Pd    0.07295    0.16785    0.01837
 39 Au    0.24034    0.15489   -0.22938
 40 Pd    0.08321    0.05145    0.09128
 41 Pd   -0.21291    0.07689   -0.20473
 42 Au    0.00657   -0.01014    0.00808
 43 Pd    0.00336   -0.16238   -0.38829
 44 Au    0.19112   -0.15588    0.63609
 45 Pd    0.08001   -0.18285    0.08314
 46 Au   -0.21466    0.00893    0.48176
 47 Pd   -0.13955   -0.06284    0.05900
 48 Pd   -0.07400   -0.13114    0.06384
 49 Au    0.09450   -0.31511   -0.83930
 50 Pd    0.05017   -0.12123    0.06903
 51 Pd    0.21978   -0.06653   -0.06559
 52 Pd    0.10472   -0.08840   -0.09854
 53 Pd    0.05228   -0.20114   -0.07802
 54 Au    0.40853   -0.20490    0.00034
 55 Pd    0.00699   -0.44253    0.19673
 56 Pd   -0.09609   -0.11314   -0.06600
 57 Pd    0.24994   -0.04476    0.26157
 58 Au    0.01399    0.17702   -0.20703
 59 Pd   -0.03295    0.03835    0.11088
 60 Pd   -0.01799   -0.07813    0.01517
 61 Pd    0.15985    0.16719    0.03870
 62 Pd   -0.00852    0.01110   -0.04859
 63 Pd   -0.06360    0.26190    0.10443

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686789    0.010182    9.993423    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114323    2.468074   10.009690    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.530929    0.032654    9.932968    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963896    2.470947   10.007359    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368583    3.301150   12.305502    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943845    0.864922   12.308207    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540534    3.277592   12.319183    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116625    0.854100   12.322088    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529455    1.654443   14.626186    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968611    4.087602   14.610626    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.378095    1.666181   14.656243    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805537    4.111838   14.627934    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202426    4.912459   16.942168    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804900    2.462652   16.953421    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.391472    4.914868   16.945093    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956394    2.453847   16.957004    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539944    4.915985   10.014986    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950988    7.368188    9.998655    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380385    4.913569   10.009327    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.776215    7.350462    9.978358    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.185020    8.174077   12.340961    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793052    5.700058   12.326172    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.352467    8.188223   12.315270    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956550    5.714909   12.308193    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396180    6.546233   14.642418    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784768    9.003676   14.660725    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204256    6.529774   14.645271    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.621079    9.002470   14.675403    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387118   -0.005620   16.965513    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.627348    7.373635   16.954575    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532274    0.004018   16.954266    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792102    7.369971   16.938524    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390668    0.017457    9.976875    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795339    2.468035    9.998436    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871651   -0.002904    9.993313    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.286472    2.459090   10.011443    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701694    3.284617   12.306348    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284773    0.830325   12.307466    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.222153    3.293282   12.318669    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.820128    0.834613   12.293895    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223179    1.643393   14.642793    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.612332    4.103309   14.613192    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702929    1.637234   14.634473    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121372    4.079382   14.594836    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.558912    4.899156   17.014107    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129037    2.439087   16.958812    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.680806    4.915637   16.998673    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.269552    2.451088   16.956398    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207458    4.901630   10.006384    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643073    7.340606    9.916070    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707289    4.902621   10.006903    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143014    7.365463    9.993441    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550273    8.182400   12.306979    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126264    5.713755   12.309031    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.093240    8.170750   12.316866    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634321    5.689615   12.336505    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042778    6.541678   14.627065    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.496145    9.005888   14.659822    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.541200    6.570694   14.612962    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955270    9.014199   14.644754    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700473   -0.007813   16.952015    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.974550    7.388835   16.954368    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863891    0.001110   16.945639    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114676    7.398307   16.960940    ( 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 16:17:42  -192.754059  -1.46
iter:   2 16:21:17  -191.310433  -1.88  -1.92
iter:   3 16:24:43  -193.399203  -2.05  -1.94
iter:   4 16:28:12  -186.194452  -2.56  -1.87
iter:   5 16:31:37  -185.479900  -3.06  -2.32
iter:   6 16:35:04  -185.283834  -3.26  -2.53
iter:   7 16:38:32  -185.216169c -3.40  -2.68
iter:   8 16:41:58  -185.185333c -3.93  -2.80
iter:   9 16:45:22  -185.184298c -4.13  -2.93
iter:  10 16:48:52  -185.180327c -4.72  -2.99
iter:  11 16:52:22  -185.169934c -4.76  -3.04
iter:  12 16:55:50  -185.169763c -4.83  -3.17
iter:  13 16:59:19  -185.170278c -4.87  -3.26
iter:  14 17:02:45  -185.167356c -5.26  -3.28
iter:  15 17:06:15  -185.167175c -5.51  -3.38
iter:  16 17:09:46  -185.168683c -5.50  -3.41
iter:  17 17:13:14  -185.165741c -5.65  -3.40
iter:  18 17:16:41  -185.165756c -5.67  -3.57
iter:  19 17:20:12  -185.165295c -5.94  -3.63
iter:  20 17:23:43  -185.165237c -6.11  -3.72
iter:  21 17:27:16  -185.165028c -6.18  -3.74
iter:  22 17:30:51  -185.165688c -6.04  -3.80
iter:  23 17:34:23  -185.164883c -6.20  -3.77
iter:  24 17:37:56  -185.164927c -6.72  -3.95
iter:  25 17:41:33  -185.164940c -6.76  -3.99
iter:  26 17:45:05  -185.165028c -6.92  -4.06c
iter:  27 17:48:38  -185.165041c -6.80  -4.08c
iter:  28 17:52:14  -185.165379c -6.81  -4.17c
iter:  29 17:55:44  -185.165146c -7.22  -4.06c
iter:  30 17:59:12  -185.165205c -7.58c -4.28c

Converged after 30 iterations.

Dipole moment: (-27.236426, -0.941075, 0.001659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -318.133098
Potential:      +41.252323
External:        +0.000000
XC:             +98.167486
Entropy (-ST):   -3.613465
Local:           -4.645184
--------------------------
Free energy:   -186.971938
Extrapolated:  -185.165205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45475    1.41635
  0   481     -0.44924    1.39328
  0   482     -0.43169    1.31670
  0   483     -0.41495    1.23953

  1   480     -0.41391    1.23461
  1   481     -0.38849    1.11148
  1   482     -0.37404    1.03969
  1   483     -0.33151    0.82874


Fermi level: -0.36610

No gap

Forces in eV/Ang:
  0 Pd   -0.04580    0.03218   -0.01666
  1 Pd   -0.02893    0.09355    0.03689
  2 Au   -0.01458   -0.04647   -0.24175
  3 Pd    0.02493    0.13247   -0.00748
  4 Pd    0.03480    0.02247   -0.02477
  5 Pd    0.00230   -0.02960   -0.01089
  6 Pd   -0.00884    0.04822   -0.04523
  7 Pd   -0.00227    0.02295   -0.05061
  8 Pd   -0.00788    0.01935    0.00034
  9 Pd   -0.04202    0.10901    0.00361
 10 Au    0.07240   -0.04383   -0.03045
 11 Pd    0.01646   -0.01725   -0.03035
 12 Pd   -0.05563   -0.02789   -0.01770
 13 Pd    0.04847    0.03688    0.05158
 14 Pd    0.04829   -0.02611   -0.05368
 15 Pd   -0.00189   -0.03743    0.05874
 16 Pd    0.01600   -0.01412    0.04862
 17 Pd   -0.02494   -0.04227   -0.06148
 18 Pd    0.00067    0.01369   -0.01028
 19 Pd   -0.04066   -0.05239   -0.04156
 20 Au    0.10296   -0.00271   -0.17591
 21 Pd   -0.03421   -0.05863    0.00885
 22 Au   -0.01889   -0.00753   -0.00125
 23 Pd    0.00075   -0.04842   -0.01404
 24 Pd   -0.00822   -0.03533   -0.01641
 25 Pd   -0.08775   -0.00111    0.06798
 26 Pd   -0.01087   -0.06298    0.05039
 27 Au    0.04796    0.05012   -0.06548
 28 Pd    0.04743    0.02592    0.13509
 29 Pd   -0.05292   -0.03357    0.09338
 30 Pd   -0.05022    0.05107    0.09707
 31 Pd    0.00235   -0.01511    0.00316
 32 Pd    0.01115    0.01249   -0.06963
 33 Pd    0.01483    0.09182   -0.03116
 34 Pd    0.04972   -0.02508   -0.09529
 35 Pd   -0.01007    0.02188    0.05380
 36 Pd   -0.01684   -0.01653   -0.02998
 37 Pd    0.03408    0.07078    0.00417
 38 Pd   -0.01624   -0.02892    0.00668
 39 Au   -0.03077    0.06880    0.05860
 40 Pd    0.00581    0.04784   -0.01618
 41 Pd    0.00663   -0.04816    0.06695
 42 Au   -0.06891    0.03371    0.05319
 43 Pd   -0.00500    0.05783    0.05171
 44 Au    0.00618    0.01941    0.17285
 45 Pd   -0.00609   -0.04141    0.02114
 46 Au    0.00922   -0.04437    0.15797
 47 Pd   -0.03528   -0.01801    0.01006
 48 Pd   -0.02755   -0.06166    0.02998
 49 Au   -0.01713   -0.01368   -0.24272
 50 Pd    0.02149   -0.05002    0.01383
 51 Pd    0.09630   -0.03874   -0.08242
 52 Pd    0.06639    0.00026   -0.06833
 53 Pd    0.03695   -0.11207   -0.05167
 54 Au   -0.15206    0.02371   -0.07895
 55 Pd    0.00193    0.02792   -0.06301
 56 Pd   -0.01289   -0.12195    0.06189
 57 Pd   -0.00407    0.11757    0.01906
 58 Au    0.03367   -0.15062    0.12383
 59 Pd    0.03365    0.04675    0.00820
 60 Pd   -0.02457   -0.00293    0.06383
 61 Pd    0.03531    0.03307   -0.00811
 62 Pd    0.01881    0.03782    0.05006
 63 Pd    0.00756    0.00787    0.04324

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679665    0.015097    9.990710    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110217    2.479931   10.015070    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528154    0.031650    9.897257    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967376    2.487534   10.007469    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371356    3.306840   12.301268    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942209    0.867500   12.305877    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539638    3.283135   12.314418    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115803    0.861172   12.317094    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527240    1.658695   14.625262    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965196    4.098782   14.608065    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.386304    1.664865   14.655738    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.808596    4.111992   14.623797    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.194593    4.909041   16.939113    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811464    2.467463   16.959575    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.398702    4.911959   16.938383    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955902    2.449200   16.964421    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541755    4.914562   10.022362    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947219    7.362947    9.991594    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380852    4.914951   10.009375    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.769102    7.341806    9.970917    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.192715    8.171564   12.324358    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788828    5.689138   12.328366    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.347151    8.186991   12.314929    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956374    5.707044   12.305508    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.397686    6.541405   14.641706    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773480    9.002691   14.671824    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201674    6.519730   14.652410    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.624838    9.007069   14.673439    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393691   -0.003439   16.982580    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620612    7.370070   16.965562    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525679    0.010257   16.965626    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791851    7.368002   16.937337    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.393633    0.021103    9.966098    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796904    2.479694    9.994744    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878109   -0.006087    9.981777    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285725    2.461762   10.018944    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699733    3.283810   12.301640    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288753    0.839696   12.306727    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221273    3.292202   12.319654    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.819774    0.844314   12.297508    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224901    1.649415   14.642154    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.610334    4.098904   14.618058    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.695294    1.640880   14.640537    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120855    4.083772   14.595632    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.562064    4.899324   17.041658    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129385    2.432095   16.962250    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.679076    4.910781   17.022571    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.263804    2.448262   16.958285    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203419    4.893034   10.010565    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.642370    7.335018    9.878076    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710342    4.895457   10.009342    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.156631    7.360267    9.983364    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559059    8.181291   12.298056    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131077    5.698610   12.302238    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.081462    8.170770   12.308026    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634628    5.687048   12.331978    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040098    6.526560   14.633149    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.498906    9.018484   14.665324    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.545152    6.556097   14.624171    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958616    9.019931   14.647099    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697489   -0.009147   16.959361    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.980563    7.394692   16.953958    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865889    0.005491   16.950622    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114705    7.402559   16.967128    ( 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 18:04:13  -186.950871  -2.25
iter:   2 18:07:47  -186.510717  -2.41  -2.22
iter:   3 18:11:19  -188.050432  -2.67  -2.28
iter:   4 18:14:49  -185.293330  -3.24  -2.09
iter:   5 18:18:17  -185.237942  -3.99  -2.82
iter:   6 18:21:44  -185.220047c -4.26  -2.99
iter:   7 18:25:13  -185.213559c -4.56  -3.12
iter:   8 18:28:42  -185.210390c -4.59  -3.23
iter:   9 18:32:10  -185.212783c -4.97  -3.37
iter:  10 18:35:42  -185.210259c -5.45  -3.32
iter:  11 18:39:22  -185.208520c -5.70  -3.42
iter:  12 18:42:52  -185.207741c -5.51  -3.58
iter:  13 18:46:24  -185.207652c -5.76  -3.70
iter:  14 18:49:59  -185.207630c -6.28  -3.82
iter:  15 18:53:31  -185.207569c -6.29  -3.87
iter:  16 18:57:05  -185.208519c -6.12  -3.81
iter:  17 19:00:36  -185.207281c -6.27  -3.72
iter:  18 19:04:05  -185.207157c -6.63  -4.07c
iter:  19 19:07:41  -185.207105c -6.88  -4.10c
iter:  20 19:11:19  -185.207124c -6.94  -4.19c
iter:  21 19:14:57  -185.207136c -6.92  -4.25c
iter:  22 19:18:32  -185.207835c -6.51  -4.29c
iter:  23 19:22:08  -185.207143c -6.83  -3.91
iter:  24 19:25:36  -185.207162c -7.71c -4.54c

Converged after 24 iterations.

Dipole moment: (-27.075817, -0.944202, 0.001166) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -322.658220
Potential:      +44.957401
External:        +0.000000
XC:             +99.050164
Entropy (-ST):   -3.613372
Local:           -4.749821
--------------------------
Free energy:   -187.013848
Extrapolated:  -185.207162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45806    1.41563
  0   481     -0.45240    1.39195
  0   482     -0.43413    1.31199
  0   483     -0.41587    1.22741

  1   480     -0.41829    1.23882
  1   481     -0.39152    1.10926
  1   482     -0.37518    1.02798
  1   483     -0.33493    0.82847


Fermi level: -0.36958

No gap

Forces in eV/Ang:
  0 Pd    0.01453    0.00024   -0.00516
  1 Pd    0.01541    0.00556   -0.02520
  2 Au   -0.00149   -0.02214   -0.10540
  3 Pd    0.00150    0.02399   -0.02494
  4 Pd    0.00386   -0.05581    0.03069
  5 Pd   -0.00802   -0.06922   -0.06560
  6 Pd    0.01470   -0.02976    0.01829
  7 Pd    0.04032   -0.08861   -0.04681
  8 Pd    0.01738   -0.00013    0.01023
  9 Pd   -0.02298   -0.01172    0.07657
 10 Au   -0.02663    0.01215    0.01908
 11 Pd   -0.02820   -0.07114   -0.01533
 12 Pd    0.00394   -0.02579    0.03815
 13 Pd    0.00151    0.01009    0.04245
 14 Pd   -0.01824   -0.02827   -0.02158
 15 Pd    0.01765   -0.01359    0.00607
 16 Pd    0.01865    0.00041   -0.04964
 17 Pd    0.02700   -0.02958   -0.06477
 18 Pd   -0.00271    0.03702   -0.06004
 19 Pd   -0.00101    0.00213    0.00027
 20 Au    0.01041    0.01994   -0.12413
 21 Pd    0.00925    0.07985   -0.01314
 22 Au    0.09559   -0.00036   -0.01747
 23 Pd    0.00983    0.04505    0.01431
 24 Pd   -0.03351    0.00565   -0.03709
 25 Pd    0.03530   -0.00025   -0.05463
 26 Pd    0.03555    0.07303   -0.04062
 27 Au   -0.00355   -0.01385   -0.01158
 28 Pd   -0.00443    0.02029    0.07292
 29 Pd   -0.01910    0.00258    0.04108
 30 Pd    0.00599    0.00312    0.04636
 31 Pd    0.00475   -0.00271    0.04572
 32 Pd   -0.00633   -0.00163   -0.00671
 33 Pd    0.00931    0.00394   -0.03718
 34 Pd   -0.00593    0.01500   -0.03825
 35 Pd   -0.02698    0.00535   -0.01098
 36 Pd   -0.02249   -0.01290    0.06653
 37 Pd    0.00050    0.00061    0.01706
 38 Pd    0.00009   -0.02402    0.02252
 39 Au   -0.03081   -0.05504   -0.03446
 40 Pd   -0.00838    0.02014   -0.00633
 41 Pd    0.05840   -0.02296    0.07614
 42 Au    0.01826    0.03367    0.02341
 43 Pd   -0.01937    0.02082    0.14543
 44 Au   -0.00856    0.00977    0.09731
 45 Pd   -0.02160    0.02347    0.01675
 46 Au    0.02964   -0.03652    0.08871
 47 Pd    0.00472    0.00567    0.04573
 48 Pd    0.00708    0.00905   -0.00283
 49 Au    0.00089    0.00580   -0.13057
 50 Pd   -0.01461    0.02704   -0.03846
 51 Pd   -0.00904   -0.01331   -0.03999
 52 Pd   -0.06969    0.00231    0.02997
 53 Pd   -0.01875    0.06618    0.02030
 54 Au   -0.02576   -0.00808   -0.07541
 55 Pd   -0.00117    0.09288   -0.07283
 56 Pd    0.01685   -0.01357    0.04842
 57 Pd   -0.01391   -0.02479   -0.04879
 58 Au   -0.03392    0.01213    0.07143
 59 Pd   -0.02992   -0.01220   -0.02340
 60 Pd   -0.01833    0.02058    0.08778
 61 Pd    0.00094   -0.01256    0.00206
 62 Pd    0.01334    0.02401    0.05502
 63 Pd    0.00590   -0.03446    0.00843

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.678017    0.017440    9.988777    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110199    2.485609   10.014533    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.526541    0.029959    9.868141    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969116    2.497356   10.004833    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372527    3.303380   12.302836    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940016    0.862106   12.296788    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541078    3.281763   12.314860    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120121    0.854752   12.309792    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528037    1.660984   14.625820    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961546    4.101366   14.615278    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.386322    1.666955   14.658748    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806795    4.104220   14.620135    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.191532    4.904548   16.942149    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814537    2.470741   16.967139    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.399893    4.907466   16.932996    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957731    2.445639   16.968274    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544687    4.914113   10.019893    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948679    7.357231    9.981079    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380835    4.919859   10.002605    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.765421    7.337832    9.967190    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.195702    8.172272   12.304117    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788179    5.693076   12.328026    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.355498    8.186349   12.312646    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957399    5.708613   12.305828    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395037    6.539941   14.637360    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.772877    9.002008   14.670690    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204489    6.523626   14.650788    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625349    9.006865   14.673011    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396100   -0.000405   16.998489    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.615475    7.369064   16.974874    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523542    0.013202   16.975700    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792157    7.366830   16.941849    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.394568    0.023031    9.960190    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798588    2.485100    9.988814    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880175   -0.005642    9.972484    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282336    2.463503   10.020995    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696267    3.282291   12.307340    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290400    0.843843   12.308096    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221244    3.289606   12.322799    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.816943    0.842117   12.293845    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224906    1.654354   14.641526    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.615666    4.094777   14.628190    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.694556    1.646267   14.645704    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118356    4.087285   14.611717    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.563041    4.899916   17.066520    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127267    2.431451   16.965918    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.681068    4.904581   17.044362    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.261578    2.447591   16.964717    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202403    4.890261   10.012102    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.642593    7.332263    9.844379    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709980    4.895426   10.005971    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.161706    7.356399    9.974431    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554554    8.180777   12.297789    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130909    5.699848   12.301721    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.075518    8.168972   12.295610    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634635    5.695337   12.322339    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040682    6.518643   14.641009    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.499334    9.020198   14.662692    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.542681    6.552642   14.636178    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956197    9.020841   14.645663    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.694075   -0.007523   16.972741    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.983650    7.396136   16.954204    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868218    0.010093   16.958918    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.115160    7.401158   16.970951    ( 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 19:30:32  -185.945744  -2.62
iter:   2 19:33:53  -186.020910  -2.69  -2.37
iter:   3 19:37:15  -186.458990  -3.02  -2.41
iter:   4 19:40:36  -185.250365  -3.65  -2.26
iter:   5 19:44:07  -185.243932  -4.53  -3.11
iter:   6 19:47:42  -185.238452c -4.66  -3.20
iter:   7 19:51:17  -185.235637c -5.03  -3.33
iter:   8 19:54:52  -185.234934c -5.18  -3.46
iter:   9 19:58:29  -185.234600c -5.76  -3.56
iter:  10 20:02:01  -185.237117c -5.64  -3.62
iter:  11 20:05:28  -185.234761c -5.68  -3.49
iter:  12 20:08:58  -185.234235c -6.00  -3.64
iter:  13 20:12:27  -185.233648c -6.08  -3.87
iter:  14 20:15:55  -185.233536c -6.50  -3.92
iter:  15 20:19:24  -185.233489c -6.70  -4.01c
iter:  16 20:22:59  -185.233447c -6.59  -4.08c
iter:  17 20:26:32  -185.233423c -6.65  -4.13c
iter:  18 20:30:04  -185.233383c -6.58  -4.03c
iter:  19 20:33:33  -185.233264c -7.27  -4.38c
iter:  20 20:37:09  -185.233260c -7.44c -4.47c

Converged after 20 iterations.

Dipole moment: (-28.153895, -1.916456, 0.001711) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -329.024452
Potential:      +50.272882
External:        +0.000000
XC:            +100.099260
Entropy (-ST):   -3.607474
Local:           -4.777213
--------------------------
Free energy:   -187.036997
Extrapolated:  -185.233260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46272    1.41802
  0   481     -0.45551    1.38782
  0   482     -0.43862    1.31384
  0   483     -0.41831    1.21960

  1   480     -0.42175    1.23589
  1   481     -0.39481    1.10535
  1   482     -0.37783    1.02083
  1   483     -0.33813    0.82419


Fermi level: -0.37367

No gap

Forces in eV/Ang:
  0 Pd    0.02226   -0.01075   -0.00377
  1 Pd    0.01683   -0.02962   -0.01654
  2 Au    0.00942    0.00767   -0.04626
  3 Pd   -0.00257   -0.03990   -0.01983
  4 Pd   -0.01428   -0.03245    0.01100
  5 Pd   -0.00966   -0.04973   -0.05730
  6 Pd   -0.01068   -0.01895    0.05148
  7 Pd    0.03016   -0.05009   -0.01941
  8 Pd    0.00906   -0.03050    0.00462
  9 Pd   -0.03308   -0.03479    0.05498
 10 Au   -0.04414   -0.04357    0.01718
 11 Pd    0.00353    0.00915   -0.00411
 12 Pd    0.02730    0.01085    0.01791
 13 Pd   -0.02234   -0.01830    0.03011
 14 Pd   -0.03110   -0.00503    0.00098
 15 Pd    0.00015    0.00356    0.00748
 16 Pd   -0.00038    0.00589   -0.04305
 17 Pd    0.02205    0.02238   -0.01394
 18 Pd    0.00723    0.00720   -0.03661
 19 Pd    0.02658    0.02693   -0.03427
 20 Au    0.03175    0.02697   -0.06332
 21 Pd    0.02851    0.03883   -0.00611
 22 Au   -0.01306    0.02163   -0.02498
 23 Pd   -0.01156    0.04904    0.02236
 24 Pd   -0.00309    0.02199   -0.01182
 25 Pd    0.04947    0.01774   -0.03699
 26 Pd    0.01971    0.04553   -0.04989
 27 Au    0.00463   -0.01739    0.01109
 28 Pd   -0.01388   -0.00738   -0.00127
 29 Pd    0.01236    0.00407    0.00082
 30 Pd    0.01831   -0.01905   -0.00558
 31 Pd   -0.00183    0.00111    0.01599
 32 Pd   -0.01449   -0.00536   -0.01783
 33 Pd   -0.00743   -0.03001   -0.01988
 34 Pd   -0.01683    0.00527    0.00303
 35 Pd   -0.00806   -0.00105   -0.02535
 36 Pd    0.02278    0.02188    0.05761
 37 Pd   -0.00924   -0.06180    0.01105
 38 Pd    0.00186    0.02196    0.01552
 39 Au   -0.01084   -0.05534   -0.03983
 40 Pd   -0.02017   -0.03651    0.01257
 41 Pd    0.01573    0.06157    0.03173
 42 Au    0.05538   -0.05732    0.00238
 43 Pd    0.01421    0.00654    0.09299
 44 Au    0.00439   -0.00080    0.05605
 45 Pd    0.00412    0.02017    0.03017
 46 Au    0.00373    0.01469    0.05268
 47 Pd    0.01474    0.00418    0.05734
 48 Pd    0.01426    0.03679   -0.01395
 49 Au    0.00599    0.01945   -0.07416
 50 Pd   -0.01497    0.02932   -0.02485
 51 Pd   -0.03514    0.01408   -0.02094
 52 Pd   -0.02189   -0.00353    0.01538
 53 Pd   -0.01816    0.05530    0.04872
 54 Au    0.00324   -0.02378   -0.03410
 55 Pd   -0.00057    0.04146   -0.01906
 56 Pd   -0.00784    0.04803    0.02373
 57 Pd   -0.04446   -0.03905   -0.01753
 58 Au   -0.02981    0.03672    0.00920
 59 Pd   -0.01078   -0.00440   -0.01484
 60 Pd    0.00359    0.01011    0.02551
 61 Pd   -0.00551   -0.01700    0.00929
 62 Pd   -0.01103   -0.00933    0.01187
 63 Pd   -0.01268   -0.01231    0.00488

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.678972    0.017906    9.986858    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111668    2.486271   10.013213    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.526684    0.030043    9.841934    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970230    2.499203   10.000930    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371599    3.298641   12.304015    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937450    0.853201   12.284458    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539795    3.279869   12.321399    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125968    0.846622   12.302957    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529158    1.658311   14.626511    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954402    4.100063   14.625504    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.381895    1.660797   14.662135    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807388    4.102684   14.617167    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.192518    4.903651   16.945171    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813985    2.470432   16.975902    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.397501    4.904339   16.929492    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958308    2.443699   16.972641    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546162    4.914450   10.014431    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951549    7.357135    9.973387    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381999    4.923073    9.994686    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.766298    7.338270    9.958987    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.203604    8.175967   12.283011    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791093    5.697649   12.327508    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.355398    8.189012   12.308044    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956032    5.714528   12.308610    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393895    6.541461   14.633797    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.777149    9.004163   14.667495    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207828    6.529340   14.644583    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.627244    9.005436   14.673768    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396551    0.000198   17.008381    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613742    7.368382   16.981174    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523827    0.013031   16.981430    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791957    7.366076   16.945620    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.393453    0.023779    9.952777    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798509    2.485556    9.982779    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880052   -0.005497    9.966634    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279701    2.464656   10.019850    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697869    3.284719   12.316788    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290644    0.838558   12.310090    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221244    3.291536   12.326481    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.814089    0.835529   12.287668    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222322    1.652273   14.642942    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.619543    4.101199   14.637926    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.700518    1.640703   14.649485    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119408    4.090740   14.631739    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.564747    4.900141   17.090558    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127148    2.432512   16.972545    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.682022    4.903245   17.065933    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.261553    2.447277   16.975984    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203149    4.892563   10.011634    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643330    7.332876    9.811888    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708388    4.897985   10.001654    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.161721    7.355777    9.965542    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551858    8.179833   12.297743    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129363    5.704719   12.307039    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.070605    8.164918   12.283784    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634628    5.704072   12.314744    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039106    6.519054   14.648970    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.493492    9.018289   14.660402    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.538375    6.552989   14.644890    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954591    9.021963   14.643485    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692607   -0.005734   16.983261    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.985409    7.395555   16.955541    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867953    0.011506   16.964997    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113494    7.399770   16.974589    ( 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 20:42:04  -186.027287  -2.62
iter:   2 20:45:26  -186.615791  -2.62  -2.36
iter:   3 20:48:45  -186.475644  -2.92  -2.30
iter:   4 20:52:05  -185.270475  -3.65  -2.26
iter:   5 20:55:31  -185.261918  -4.52  -3.08
iter:   6 20:58:49  -185.256283c -4.61  -3.18
iter:   7 21:02:09  -185.252263c -4.92  -3.28
iter:   8 21:05:34  -185.251049c -5.09  -3.44
iter:   9 21:09:01  -185.251658c -5.71  -3.55
iter:  10 21:12:27  -185.251361c -5.81  -3.56
iter:  11 21:15:57  -185.250306c -5.80  -3.54
iter:  12 21:19:29  -185.250174c -5.93  -3.74
iter:  13 21:23:05  -185.249726c -6.13  -3.91
iter:  14 21:26:42  -185.249648c -6.66  -3.90
iter:  15 21:30:15  -185.249807c -6.75  -3.99
iter:  16 21:33:43  -185.249544c -6.69  -3.94
iter:  17 21:37:13  -185.249329c -6.58  -3.98
iter:  18 21:40:42  -185.249354c -6.64  -4.17c
iter:  19 21:44:11  -185.249287c -7.18  -4.32c
iter:  20 21:47:40  -185.249265c -7.15  -4.38c
iter:  21 21:51:06  -185.249328c -7.38  -4.48c
iter:  22 21:54:30  -185.249278c -7.41c -4.47c

Converged after 22 iterations.

Dipole moment: (-28.438649, -2.722797, 0.000751) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -334.300926
Potential:      +54.622480
External:        +0.000000
XC:            +101.025952
Entropy (-ST):   -3.600959
Local:           -4.796304
--------------------------
Free energy:   -187.049757
Extrapolated:  -185.249278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46531    1.41897
  0   481     -0.45684    1.38346
  0   482     -0.44230    1.31979
  0   483     -0.42020    1.21741

  1   480     -0.42357    1.23336
  1   481     -0.39643    1.10169
  1   482     -0.37997    1.01976
  1   483     -0.33972    0.82046


Fermi level: -0.37602

No gap

Forces in eV/Ang:
  0 Pd    0.01940   -0.00472   -0.01232
  1 Pd    0.00558   -0.02255    0.01331
  2 Au    0.00669    0.01696   -0.02198
  3 Pd   -0.00693   -0.03680   -0.00415
  4 Pd   -0.02585    0.00481    0.00439
  5 Pd    0.00753   -0.00687   -0.02538
  6 Pd   -0.00875    0.00806    0.03433
  7 Pd    0.00226   -0.00424   -0.01084
  8 Pd    0.00756   -0.03345    0.00813
  9 Pd   -0.00011   -0.02866    0.02008
 10 Au   -0.01430   -0.00049   -0.00292
 11 Pd   -0.00939    0.01249    0.02934
 12 Pd    0.01606    0.01874   -0.00288
 13 Pd   -0.02121   -0.01913   -0.00825
 14 Pd   -0.01118    0.00655    0.00541
 15 Pd   -0.00778    0.00457    0.01663
 16 Pd   -0.00542    0.00953    0.01173
 17 Pd    0.00527    0.02575    0.01265
 18 Pd    0.00290   -0.00884    0.02011
 19 Pd    0.02628    0.03064   -0.03689
 20 Au   -0.02156    0.00839   -0.01129
 21 Pd   -0.00389    0.02551   -0.02661
 22 Au    0.01423   -0.00697   -0.01636
 23 Pd   -0.00560   -0.00525    0.00519
 24 Pd    0.00798    0.02303    0.00908
 25 Pd    0.04245   -0.01828   -0.02138
 26 Pd   -0.01299    0.03196   -0.02445
 27 Au   -0.01568   -0.02161    0.00245
 28 Pd   -0.01745   -0.01849   -0.02117
 29 Pd    0.01169    0.00666   -0.00807
 30 Pd    0.01528   -0.02283   -0.02514
 31 Pd   -0.00264    0.00441   -0.01872
 32 Pd   -0.01048   -0.01172   -0.04056
 33 Pd   -0.00660   -0.02405    0.01300
 34 Pd   -0.01227    0.00005    0.01972
 35 Pd    0.00858   -0.00176    0.01618
 36 Pd    0.02112    0.01288    0.03498
 37 Pd   -0.01293   -0.00747   -0.00041
 38 Pd    0.01616    0.00214    0.00263
 39 Au    0.00124   -0.00752   -0.01299
 40 Pd    0.00326   -0.01615    0.02956
 41 Pd    0.01052    0.01369    0.01497
 42 Au    0.00234   -0.00699    0.00705
 43 Pd    0.00298   -0.01453    0.05711
 44 Au   -0.00203    0.00582    0.02209
 45 Pd    0.00707    0.00923    0.03794
 46 Au   -0.00303    0.02382    0.02758
 47 Pd    0.01779    0.00044    0.01476
 48 Pd    0.00648    0.03046   -0.01272
 49 Au    0.00825    0.02191   -0.03547
 50 Pd    0.00137    0.01328    0.01087
 51 Pd   -0.02616    0.01558   -0.00530
 52 Pd   -0.02109   -0.01363   -0.00613
 53 Pd   -0.00465    0.01016    0.03186
 54 Au    0.03289   -0.01382   -0.00933
 55 Pd    0.00964   -0.01176    0.00605
 56 Pd   -0.00874    0.05213    0.00627
 57 Pd   -0.02352   -0.03864    0.00654
 58 Au   -0.00150    0.03442    0.00036
 59 Pd   -0.00690   -0.01755    0.02802
 60 Pd    0.01209   -0.00235   -0.01434
 61 Pd   -0.01073   -0.00948    0.00429
 62 Pd   -0.01457   -0.02130   -0.01801
 63 Pd   -0.00666   -0.00017    0.02061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681433    0.017890    9.984247    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112661    2.484789   10.014862    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.527393    0.031577    9.825872    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970002    2.496921    9.998757    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368259    3.297519   12.305002    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937578    0.848365   12.276141    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538274    3.280685   12.327744    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128552    0.842823   12.298061    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530627    1.653214   14.627958    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951351    4.097057   14.632380    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.379238    1.658506   14.662674    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806159    4.102801   14.619659    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.194259    4.905216   16.945926    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811625    2.468372   16.978735    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.395715    4.903546   16.928110    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957613    2.443019   16.977194    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546340    4.915678   10.014457    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953135    7.359652    9.971054    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382737    4.923517    9.994134    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.769533    7.341843    9.950743    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.204511    8.178417   12.270982    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791075    5.702686   12.323662    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.358260    8.188740   12.304129    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954979    5.715459   12.310135    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394152    6.544656   14.633269    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783504    9.002253   14.663893    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207338    6.535500   14.639527    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.626238    9.002510   14.673413    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.394924   -0.001552   17.011403    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613804    7.368662   16.983856    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525368    0.010605   16.981705    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791613    7.366198   16.944799    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.391789    0.022607    9.943774    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797906    2.483758    9.981792    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878966   -0.005607    9.965698    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279589    2.465150   10.022385    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700729    3.286858   12.324923    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289424    0.836963   12.310893    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223274    3.291750   12.328367    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.812632    0.832770   12.284274    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221985    1.650373   14.647171    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622974    4.104084   14.644843    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.701934    1.638969   14.652673    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119811    4.090819   14.648248    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.565027    4.901359   17.104886    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127740    2.433775   16.980347    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.682344    4.905014   17.079888    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.263516    2.447042   16.982226    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203950    4.896672   10.010143    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.644497    7.335856    9.791639    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708216    4.900212   10.001543    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.159428    7.356990    9.960388    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548163    8.177668   12.296290    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128537    5.706843   12.312571    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.071314    8.161928   12.276777    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635970    5.706587   12.311475    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.037431    6.524434   14.653753    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488317    9.013680   14.660315    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.536880    6.555954   14.650214    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953209    9.020390   14.646529    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.693230   -0.005307   16.986565    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.985032    7.394426   16.956468    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866302    0.009855   16.965788    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112231    7.399068   16.979298    ( 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 21:59:32  -185.633848  -2.94
iter:   2 22:02:53  -186.486845  -2.89  -2.54
iter:   3 22:06:17  -185.708992  -3.16  -2.28
iter:   4 22:09:41  -185.266241  -3.96  -2.50
iter:   5 22:13:07  -185.261048c -4.81  -3.18
iter:   6 22:16:33  -185.257758c -5.03  -3.34
iter:   7 22:19:58  -185.255608c -5.15  -3.45
iter:   8 22:23:22  -185.255244c -5.50  -3.59
iter:   9 22:26:45  -185.256181c -5.85  -3.69
iter:  10 22:30:08  -185.255058c -6.13  -3.62
iter:  11 22:33:33  -185.254736c -6.03  -3.73
iter:  12 22:36:58  -185.254697c -6.23  -3.91
iter:  13 22:40:22  -185.254570c -6.51  -4.04c
iter:  14 22:43:47  -185.254540c -6.94  -4.06c
iter:  15 22:47:11  -185.254779c -6.68  -4.12c
iter:  16 22:50:35  -185.254765c -6.49  -4.02c
iter:  17 22:53:59  -185.254368c -6.66  -3.95
iter:  18 22:57:22  -185.254408c -7.04  -4.41c
iter:  19 23:00:47  -185.254375c -7.56c -4.52c

Converged after 19 iterations.

Dipole moment: (-28.313057, -2.875324, 0.003810) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -337.382301
Potential:      +57.175516
External:        +0.000000
XC:            +101.548748
Entropy (-ST):   -3.598172
Local:           -4.797251
--------------------------
Free energy:   -187.053461
Extrapolated:  -185.254375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46787    1.42042
  0   481     -0.45833    1.38041
  0   482     -0.44551    1.32429
  0   483     -0.42245    1.21758

  1   480     -0.42517    1.23051
  1   481     -0.39842    1.10065
  1   482     -0.38259    1.02184
  1   483     -0.34213    0.82146


Fermi level: -0.37823

No gap

Forces in eV/Ang:
  0 Pd    0.00354    0.00639   -0.01405
  1 Pd   -0.00215   -0.00066    0.02339
  2 Au    0.00353    0.01974   -0.00099
  3 Pd   -0.01271   -0.01377    0.00666
  4 Pd   -0.00468    0.02357    0.00439
  5 Pd    0.00571    0.01572    0.00111
  6 Pd   -0.00663    0.00399    0.01582
  7 Pd   -0.01586    0.03046    0.01134
  8 Pd   -0.00935   -0.01287   -0.00453
  9 Pd    0.00551    0.00246   -0.00693
 10 Au    0.00691    0.00324   -0.01786
 11 Pd    0.00387    0.02201    0.00096
 12 Pd    0.00417    0.01490   -0.01664
 13 Pd   -0.00752   -0.01121   -0.02266
 14 Pd    0.00084    0.01426    0.01350
 15 Pd   -0.00871    0.00484    0.00857
 16 Pd   -0.00769    0.00404    0.03417
 17 Pd   -0.00706    0.01337    0.02228
 18 Pd   -0.00274   -0.01351    0.03321
 19 Pd    0.01397    0.01726   -0.03747
 20 Au    0.00686   -0.00602   -0.00280
 21 Pd   -0.00376   -0.02430   -0.01275
 22 Au   -0.02893    0.00101    0.00314
 23 Pd   -0.00345   -0.01747    0.00933
 24 Pd   -0.00019   -0.00171   -0.00108
 25 Pd   -0.01041   -0.00235   -0.01871
 26 Pd   -0.01567   -0.02671   -0.01875
 27 Au   -0.00205   -0.00034   -0.03032
 28 Pd   -0.01432   -0.01237   -0.03441
 29 Pd    0.00410   -0.00050   -0.01060
 30 Pd    0.00288   -0.01427   -0.02455
 31 Pd   -0.00320    0.00253   -0.02121
 32 Pd   -0.00101   -0.00488   -0.03169
 33 Pd    0.00094   -0.00300    0.02442
 34 Pd    0.00174    0.00341    0.01773
 35 Pd    0.01683    0.00392    0.02520
 36 Pd    0.01611    0.00278    0.00822
 37 Pd    0.00081   -0.00075    0.00702
 38 Pd   -0.00066    0.01257    0.00778
 39 Au    0.00487    0.01900    0.01654
 40 Pd   -0.00094   -0.00225    0.00487
 41 Pd   -0.01104    0.01012   -0.00972
 42 Au    0.00144   -0.01039   -0.00733
 43 Pd    0.00564   -0.00398    0.01256
 44 Au   -0.00063    0.00642   -0.00529
 45 Pd    0.00849   -0.00371    0.02189
 46 Au   -0.00836    0.02179    0.00085
 47 Pd    0.00407    0.00226   -0.00536
 48 Pd    0.00584    0.00902   -0.00601
 49 Au    0.00605    0.00659    0.00427
 50 Pd    0.00849   -0.00162    0.02794
 51 Pd   -0.00703   -0.00020   -0.00031
 52 Pd    0.02306   -0.00833   -0.00145
 53 Pd    0.00577   -0.02389    0.02278
 54 Au    0.00102    0.00021   -0.00098
 55 Pd   -0.00264   -0.02712    0.02270
 56 Pd   -0.00439    0.00500   -0.01204
 57 Pd   -0.00231   -0.00222   -0.00042
 58 Au    0.01205   -0.01129   -0.01752
 59 Pd    0.01289   -0.00719   -0.00349
 60 Pd    0.01538   -0.01343   -0.03480
 61 Pd   -0.00388   -0.00534    0.01518
 62 Pd   -0.01037   -0.01505   -0.02163
 63 Pd   -0.00187    0.00179    0.02487

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    58.362    58.362   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    331.335   331.335   1.0% |
Hamiltonian:                                44.054     0.170   0.0% |
 Atomic:                                    12.265    10.024   0.0% |
  XC Correction:                             2.241     2.241   0.0% |
 Calculate atomic Hamiltonians:             24.690    24.690   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.092     0.092   0.0% |
 XC 3D grid:                                 6.832     6.832   0.0% |
LCAO initialization:                       308.258     0.420   0.0% |
 LCAO eigensolver:                          12.265     0.004   0.0% |
  Calculate projections:                     0.232     0.232   0.0% |
  DenseAtomicCorrection:                     0.184     0.184   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           2.498     2.498   0.0% |
  Potential matrix:                          9.250     9.250   0.0% |
  Sum over cells:                            0.079     0.079   0.0% |
 LCAO to grid:                             292.734   292.734   0.9% |
 Set positions (LCAO WFS):                   2.839     0.699   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.531     1.531   0.0% |
  ST tci:                                    0.493     0.493   0.0% |
  mktci:                                     0.112     0.112   0.0% |
PWDescriptor:                                0.682     0.682   0.0% |
Redistribute:                                0.069     0.069   0.0% |
SCF-cycle:                               31191.838  1854.064   5.8% |-|
 Davidson:                               26361.124  5775.692  18.0% |------|
  Apply H:                                1816.340  1779.835   5.6% |-|
   HMM T:                                   36.504    36.504   0.1% |
  Subspace diag:                          4122.236     0.048   0.0% |
   calc_h_matrix:                         2685.927   840.283   2.6% ||
    Apply H:                              1845.644  1806.349   5.6% |-|
     HMM T:                                 39.295    39.295   0.1% |
   diagonalize:                             73.118    73.118   0.2% |
   rotate_psi:                            1363.144  1363.144   4.3% |-|
  calc. matrices:                         9080.549  5455.150  17.0% |------|
   Apply H:                               3625.398  3551.703  11.1% |---|
    HMM T:                                  73.696    73.696   0.2% |
  diagonalize:                            2694.440  2694.440   8.4% |--|
  rotate_psi:                             2871.869  2871.869   9.0% |---|
 Density:                                 1878.313     0.011   0.0% |
  Atomic density matrices:                   4.134     4.134   0.0% |
  Mix:                                     696.558   696.558   2.2% ||
  Multipole moments:                         0.223     0.223   0.0% |
  Pseudo density:                         1177.388  1177.379   3.7% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              997.885     4.263   0.0% |
  Atomic:                                  226.644   175.156   0.5% |
   XC Correction:                           51.488    51.488   0.2% |
  Calculate atomic Hamiltonians:           586.539   586.539   1.8% ||
  Communicate:                               0.533     0.533   0.0% |
  Poisson:                                   2.452     2.452   0.0% |
  XC 3D grid:                              177.453   177.453   0.6% |
 Orthonormalize:                           100.451     0.003   0.0% |
  calc_s_matrix:                            16.730    16.730   0.1% |
  inverse-cholesky:                          1.419     1.419   0.0% |
  projections:                              54.618    54.618   0.2% |
  rotate_psi_s:                             27.682    27.682   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     113.777   113.777   0.4% |
-------------------------------------------------------------------
Total:                                             32048.376 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 23:01:46 2023
