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

User:   lacmarco@node503.cluster
Date:   Mon Mar 27 17:05:22 2023
Arch:   x86_64
Pid:    34481
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.22 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

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

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 Au     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 Au    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 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 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 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 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 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     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 17:13:27  -240.457169
iter:   2 17:16:25  -226.099118  -1.29  -1.20
iter:   3 17:19:30  -238.889854  -1.39  -1.26
iter:   4 17:22:39  -210.661462  -1.29  -1.23
iter:   5 17:25:49  -198.917935  -0.71  -1.36
iter:   6 17:28:57  -192.763946  -1.81  -1.72
iter:   7 17:32:06  -189.357107  -2.20  -1.79
iter:   8 17:35:11  -187.068693  -2.13  -1.85
iter:   9 17:38:20  -188.053908  -2.30  -1.96
iter:  10 17:41:29  -186.154001  -2.39  -2.00
iter:  11 17:44:40  -185.914996  -3.20  -2.14
iter:  12 17:47:50  -185.736099c -3.22  -2.16
iter:  13 17:50:57  -185.522364c -3.01  -2.24
iter:  14 17:54:04  -185.503608c -3.14  -2.36
iter:  15 17:57:10  -185.490229c -3.40  -2.46
iter:  16 18:00:15  -185.328302c -3.62  -2.54
iter:  17 18:03:24  -185.290549c -3.58  -2.66
iter:  18 18:06:32  -185.258265c -4.01  -2.84
iter:  19 18:09:40  -185.244310c -4.44  -2.94
iter:  20 18:12:50  -185.240783c -4.56  -3.11
iter:  21 18:16:01  -185.242973c -4.58  -3.18
iter:  22 18:19:08  -185.238115c -5.20  -3.23
iter:  23 18:22:17  -185.238453c -5.07  -3.28
iter:  24 18:25:28  -185.235777c -5.46  -3.40
iter:  25 18:28:40  -185.238691c -5.57  -3.51
iter:  26 18:31:47  -185.236814c -5.96  -3.50
iter:  27 18:34:56  -185.237134c -5.95  -3.63
iter:  28 18:38:04  -185.236410c -5.67  -3.69
iter:  29 18:41:13  -185.237126c -6.37  -3.76
iter:  30 18:44:19  -185.236324c -6.33  -3.83
iter:  31 18:47:26  -185.236873c -6.47  -3.94
iter:  32 18:50:33  -185.236324c -6.49  -4.05c
iter:  33 18:53:39  -185.236356c -6.86  -4.09c
iter:  34 18:56:45  -185.236203c -6.86  -4.26c
iter:  35 18:59:51  -185.236537c -6.75  -4.35c
iter:  36 19:02:58  -185.236196c -7.44c -4.39c

Converged after 36 iterations.

Dipole moment: (-31.318087, -1.507554, -0.025654) |e|*Ang

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

Kinetic:       -306.304608
Potential:      +32.945629
External:        +0.000000
XC:             +94.375695
Entropy (-ST):   -3.576848
Local:           -4.464488
--------------------------
Free energy:   -187.024621
Extrapolated:  -185.236196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.43444    1.42058
  0   478     -0.42910    1.39835
  0   479     -0.41529    1.33871
  0   480     -0.39865    1.26310

  1   477     -0.37940    1.17147
  1   478     -0.37596    1.15477
  1   479     -0.35804    1.06629
  1   480     -0.32473    0.90015


Fermi level: -0.34476

No gap

Forces in eV/Ang:
  0 Pd   -0.00077    0.01228    0.10182
  1 Pd   -0.02249    0.00893    0.09924
  2 Pd   -0.23326   -0.04729   -0.04497
  3 Pd   -0.08638    0.23760   -0.05921
  4 Pd   -0.00530    0.40811   -0.11257
  5 Au   -0.52899    0.16110   -0.15829
  6 Pd   -0.10470    0.19060    0.02117
  7 Pd   -0.20386    0.00044    0.01122
  8 Pd   -0.49990    0.28948   -0.21306
  9 Pd   -0.19181    0.12717   -0.22347
 10 Au    0.29369    0.48568   -0.10619
 11 Pd    0.09045   -0.08187   -0.25694
 12 Au    0.11681   -0.18815    0.43682
 13 Pd    0.14626    0.17287    0.10992
 14 Pd   -0.12978   -0.07475    0.09248
 15 Au   -0.13504    0.44227    0.64634
 16 Pd   -0.00575   -0.00030    0.10717
 17 Pd    0.00059    0.00120    0.12063
 18 Pd   -0.00798    0.00285    0.10779
 19 Pd   -0.01183    0.00459    0.12116
 20 Pd   -0.16393   -0.19737   -0.11337
 21 Pd    0.06197   -0.04453   -0.10774
 22 Pd    0.00411    0.08166   -0.12008
 23 Pd   -0.05950   -0.04220   -0.12421
 24 Au   -0.18535   -0.07343   -0.25444
 25 Pd   -0.21079    0.22580   -0.37450
 26 Pd    0.22111   -0.10772   -0.41272
 27 Au   -0.13427   -0.55909   -0.31419
 28 Au    0.14216   -0.07204    0.84914
 29 Pd    0.06310   -0.21068    0.14552
 30 Au   -0.35583    0.06475    0.67077
 31 Au   -0.09505    0.05792    0.63950
 32 Au   -0.00105   -0.14650   -0.80963
 33 Pd    0.09342    0.23239   -0.07019
 34 Pd    0.23322   -0.04741   -0.04261
 35 Pd    0.02266    0.01353    0.09769
 36 Pd    0.00325   -0.00095    0.07277
 37 Pd    0.18494   -0.01076    0.07217
 38 Pd    0.10436    0.17855    0.03533
 39 Au    0.54574    0.03164    0.00788
 40 Pd    0.29341    0.16207   -0.09637
 41 Pd    0.11438   -0.07204   -0.25440
 42 Pd    0.00156    0.02924   -0.12764
 43 Pd   -0.02559   -0.02064   -0.12427
 44 Pd   -0.03940   -0.01821   -0.07831
 45 Pd   -0.21820    0.12845   -0.09245
 46 Pd    0.07796   -0.10848   -0.10630
 47 Pd    0.13271    0.00026   -0.09969
 48 Pd    0.01938   -0.00864    0.11741
 49 Pd   -0.07050   -0.14961    0.07078
 50 Pd   -0.00177   -0.00653    0.12148
 51 Pd    0.08321   -0.14838    0.07140
 52 Pd    0.10600   -0.15921    0.04275
 53 Pd    0.01515   -0.00003    0.06528
 54 Pd    0.06756   -0.51508    0.03195
 55 Pd   -0.00567   -0.02109    0.01841
 56 Pd    0.00237   -0.24200   -0.25406
 57 Pd    0.27666   -0.25936   -0.35192
 58 Pd   -0.08627   -0.09943   -0.26434
 59 Pd    0.03197    0.11702   -0.25891
 60 Pd   -0.06826    0.13845   -0.04961
 61 Pd   -0.01188   -0.07348    0.06635
 62 Au    0.32350    0.16148    0.44903
 63 Au    0.01591   -0.36253    0.45087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702194    0.001228   10.010182    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118787    2.458265   10.009924    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516474   -0.004729    9.995503    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949927    2.481132    9.994079    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376799    3.317307   12.305575    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.905666    0.835234   12.301004    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529331    3.295556   12.318949    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.100650    0.819168   12.317954    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.489811    1.667196   14.612359    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.939384    4.108337   14.611318    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.406698    1.686816   14.623046    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805139    4.087433   14.607972    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.226539    4.895929   16.994179    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810720    2.474659   16.961490    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.364352    4.907269   16.959746    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.945061    2.501599   17.015132    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539226    4.914714   10.010717    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958624    7.372236   10.012063    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376531    4.915029   10.010779    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794911    7.372575   10.012116    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198466    8.171503   12.305495    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802291    5.729415   12.306059    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377740    8.199406   12.304824    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952615    5.729648   12.304412    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.358795    6.545649   14.608221    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.775015    9.032944   14.596215    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.236970    6.542220   14.592393    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.620196    8.954455   14.602246    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.391546   -0.007204   17.035412    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639933    7.351048   16.965050    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.504217    0.006475   17.017575    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.786589    7.377908   17.014448    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377224   -0.014650    9.919037    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805436    2.480612    9.992981    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.888065   -0.004741    9.995739    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285773    2.458725   10.009769    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702597    3.276401   12.324109    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.302002    0.818048   12.324050    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225294    3.294351   12.320365    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.850668    0.822288   12.317620    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.244199    1.654455   14.624028    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645061    4.088416   14.608226    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702428    1.641172   14.620901    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118477    4.093556   14.621238    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535860    4.912923   16.942667    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.099216    2.470217   16.941253    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710068    4.903896   16.939868    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.296778    2.457399   16.940529    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216796    4.913880   10.011741    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626573    7.357155   10.007078    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702095    4.914091   10.012148    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.129358    7.357278   10.007140    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550401    8.175319   12.321107    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122551    5.733865   12.323361    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059143    8.139732   12.320027    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633056    5.731759   12.318674    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052624    6.528792   14.608259    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.498817    8.984428   14.598474    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531173    6.543049   14.607231    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961762    9.022066   14.607774    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695446    0.013845   16.945536    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957376    7.364768   16.957133    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.897093    0.016148   16.995401    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122628    7.335863   16.995585    ( 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 19:07:29  -213.841482  -1.14
iter:   2 19:10:33  -255.939267  -0.96  -1.59
iter:   3 19:13:39  -190.431292  -1.62  -1.43
iter:   4 19:16:48  -187.036359  -2.20  -2.04
iter:   5 19:19:56  -186.568096  -2.83  -2.22
iter:   6 19:23:03  -186.175278  -2.88  -2.28
iter:   7 19:26:10  -185.837948  -3.50  -2.36
iter:   8 19:29:16  -185.736105c -3.35  -2.56
iter:   9 19:32:26  -185.706365c -3.69  -2.74
iter:  10 19:35:35  -185.697683c -4.26  -2.89
iter:  11 19:38:45  -185.688170c -4.59  -2.97
iter:  12 19:41:55  -185.691159c -4.53  -3.05
iter:  13 19:45:03  -185.691350c -4.53  -3.13
iter:  14 19:48:12  -185.689737c -4.89  -3.11
iter:  15 19:51:21  -185.683022c -5.20  -3.25
iter:  16 19:54:31  -185.682429c -5.31  -3.39
iter:  17 19:57:39  -185.680873c -5.47  -3.48
iter:  18 20:00:46  -185.680953c -5.63  -3.53
iter:  19 20:03:51  -185.680112c -5.87  -3.66
iter:  20 20:06:57  -185.681496c -5.74  -3.61
iter:  21 20:10:03  -185.679962c -5.99  -3.71
iter:  22 20:13:08  -185.680202c -5.99  -3.84
iter:  23 20:16:14  -185.679960c -6.42  -3.98
iter:  24 20:19:20  -185.680293c -6.63  -4.04c
iter:  25 20:22:26  -185.679980c -7.00  -4.08c
iter:  26 20:25:34  -185.680440c -6.89  -4.11c
iter:  27 20:28:44  -185.680123c -7.07  -4.11c
iter:  28 20:31:52  -185.680354c -6.94  -4.20c
iter:  29 20:34:55  -185.680285c -7.22  -4.30c
iter:  30 20:38:00  -185.680564c -7.31  -4.36c
iter:  31 20:41:07  -185.680283c -7.45c -4.38c

Converged after 31 iterations.

Dipole moment: (-32.860698, -2.307805, -0.049166) |e|*Ang

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

Kinetic:       -329.758472
Potential:      +53.391578
External:        +0.000000
XC:             +96.901836
Entropy (-ST):   -3.586080
Local:           -4.422185
--------------------------
Free energy:   -187.473323
Extrapolated:  -185.680283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44001    1.41749
  0   478     -0.43591    1.40043
  0   479     -0.41943    1.32902
  0   480     -0.39847    1.23260

  1   477     -0.38630    1.17429
  1   478     -0.37857    1.13658
  1   479     -0.36280    1.05852
  1   480     -0.33369    0.91329


Fermi level: -0.35108

No gap

Forces in eV/Ang:
  0 Pd   -0.00458    0.01774    0.02149
  1 Pd   -0.02226    0.00805    0.08769
  2 Pd   -0.09726   -0.03223   -0.06362
  3 Pd   -0.00755    0.07146   -0.03517
  4 Pd   -0.00909    0.02736   -0.11938
  5 Au    0.15552   -0.01950   -0.09360
  6 Pd   -0.09098    0.12967   -0.05848
  7 Pd   -0.14515    0.03040   -0.09509
  8 Pd    0.02304    0.00111    0.14619
  9 Pd   -0.09959   -0.01482   -0.01735
 10 Au   -0.15678   -0.17642    0.12648
 11 Pd    0.13514    0.16909    0.01448
 12 Au    0.01303    0.00721    0.11551
 13 Pd    0.02876    0.01750    0.04511
 14 Pd    0.02245    0.04287   -0.05437
 15 Au   -0.05016   -0.04975    0.20561
 16 Pd   -0.02644    0.00841    0.04408
 17 Pd    0.01400   -0.00705    0.05204
 18 Pd    0.00156    0.05448   -0.00910
 19 Pd   -0.03612   -0.02103    0.01940
 20 Pd   -0.08781   -0.05594   -0.16401
 21 Pd   -0.00389    0.02657   -0.07052
 22 Pd   -0.01981   -0.03530   -0.10552
 23 Pd   -0.02480    0.03853   -0.13248
 24 Au    0.10245    0.03569    0.06125
 25 Pd   -0.03354   -0.00996    0.03673
 26 Pd   -0.13143   -0.17968    0.07569
 27 Au    0.06979    0.22449    0.20036
 28 Au   -0.02632    0.02619    0.15898
 29 Pd   -0.01390   -0.05200    0.00498
 30 Au    0.04843    0.08347    0.15718
 31 Au   -0.02531   -0.06125    0.12842
 32 Au    0.01170   -0.00181   -0.20827
 33 Pd    0.01830    0.04322    0.00305
 34 Pd    0.08763   -0.02982   -0.02090
 35 Pd    0.01929    0.00445    0.09198
 36 Pd    0.01931    0.01752   -0.01979
 37 Pd    0.13614    0.02047   -0.02969
 38 Pd    0.07856    0.07984   -0.05120
 39 Au   -0.13444   -0.03246   -0.22853
 40 Pd    0.15959    0.01603    0.08513
 41 Pd    0.03515   -0.00410   -0.00878
 42 Pd   -0.04797    0.05376   -0.03781
 43 Pd   -0.05894    0.03879   -0.04808
 44 Pd   -0.04216    0.01614   -0.09203
 45 Pd   -0.08585    0.06400   -0.05966
 46 Pd    0.00527   -0.07541   -0.10938
 47 Pd    0.08020    0.04452   -0.07427
 48 Pd    0.02549    0.00500    0.04731
 49 Pd   -0.02671   -0.05911    0.03022
 50 Pd    0.00344   -0.01555    0.11142
 51 Pd    0.04975   -0.05416    0.04247
 52 Pd    0.09748   -0.09024   -0.08836
 53 Pd    0.01716   -0.08177   -0.03343
 54 Pd    0.03087    0.03433   -0.20842
 55 Pd    0.01771   -0.08470   -0.08912
 56 Pd    0.09537   -0.16524    0.05987
 57 Pd    0.00422   -0.02658    0.16912
 58 Pd   -0.08074   -0.02068   -0.00639
 59 Pd   -0.02532    0.02767   -0.00751
 60 Pd   -0.01927    0.03359   -0.09439
 61 Pd   -0.02243   -0.01780   -0.07496
 62 Au    0.01147   -0.01932    0.14596
 63 Au    0.02970   -0.02620    0.14257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701686    0.003344   10.014108    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116021    2.459278   10.020987    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.502272   -0.008965    9.987899    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947755    2.492604    9.989337    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375730    3.326670   12.290866    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.914241    0.835643   12.288373    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.517825    3.312604   12.312939    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.081716    0.822471   12.307819    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.484475    1.671853   14.624873    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.925578    4.108723   14.605935    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394299    1.675296   14.635097    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.821211    4.104486   14.605515    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.229783    4.893762   17.013550    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816131    2.479266   16.968104    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.364752    4.910746   16.955299    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.937506    2.503136   17.047556    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.536268    4.915621   10.017176    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960151    7.371490   10.019596    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376575    4.920982   10.011481    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790808    7.370367   10.016119    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.186375    8.162344   12.285934    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802840    5.731598   12.296724    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375657    8.196859   12.291500    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948993    5.733165   12.288100    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.367000    6.548368   14.610876    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.768075    9.035403   14.594329    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226182    6.521048   14.594134    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625659    8.970037   14.619049    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.390920   -0.005493   17.065958    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639415    7.342108   16.967871    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.503892    0.016541   17.045131    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.782354    7.372174   17.038396    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.378476   -0.017141    9.883764    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808884    2.488940    9.992212    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.901222   -0.008717    9.992806    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288220    2.459419   10.021274    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704741    3.278285   12.323103    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.319663    0.820099   12.321961    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235449    3.305807   12.315367    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.844642    0.819264   12.292962    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.266103    1.658733   14.631750    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650665    4.086842   14.603287    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697251    1.647460   14.614800    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111684    4.097439   14.614077    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530671    4.914388   16.931460    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.086487    2.479170   16.933335    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711862    4.894019   16.926340    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.307554    2.462230   16.930913    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219864    4.914287   10.018711    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.622572    7.348401   10.011465    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702440    4.912303   10.026135    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136056    7.349080   10.012865    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.562632    8.163039   12.312195    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124650    5.724998   12.320759    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063549    8.135383   12.297926    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634888    5.722243   12.309298    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063002    6.507082   14.610770    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.503610    8.977481   14.611298    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.521066    6.539248   14.602396    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959517    9.026901   14.602902    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692287    0.019657   16.934524    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954758    7.361686   16.950044    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.903407    0.016583   17.018265    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.126098    7.327340   17.018111    ( 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 20:45:46  -192.175348  -1.89
iter:   2 20:48:52  -212.318216  -1.55  -1.93
iter:   3 20:51:57  -187.247209  -2.10  -1.66
iter:   4 20:55:03  -185.930560  -2.72  -2.31
iter:   5 20:58:08  -185.815656  -3.53  -2.66
iter:   6 21:01:14  -185.824878c -3.60  -2.82
iter:   7 21:04:20  -185.776887c -4.19  -2.77
iter:   8 21:07:25  -185.755957c -4.22  -2.98
iter:   9 21:10:34  -185.751580c -4.58  -3.14
iter:  10 21:13:41  -185.749458c -5.05  -3.26
iter:  11 21:16:48  -185.747784c -5.22  -3.36
iter:  12 21:19:55  -185.750076c -5.36  -3.47
iter:  13 21:23:02  -185.747399c -5.22  -3.49
iter:  14 21:26:12  -185.747594c -5.83  -3.52
iter:  15 21:29:21  -185.746997c -6.13  -3.71
iter:  16 21:32:30  -185.746500c -6.17  -3.75
iter:  17 21:35:39  -185.746358c -6.05  -3.78
iter:  18 21:38:50  -185.746455c -6.40  -3.85
iter:  19 21:41:58  -185.746235c -6.60  -4.04c
iter:  20 21:45:08  -185.746741c -6.26  -4.00
iter:  21 21:48:09  -185.746494c -6.66  -4.24c
iter:  22 21:51:18  -185.746392c -7.18  -4.40c
iter:  23 21:54:29  -185.746465c -7.40  -4.48c
iter:  24 21:57:38  -185.746563c -7.63c -4.56c

Converged after 24 iterations.

Dipole moment: (-34.760686, -2.518517, -0.057089) |e|*Ang

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

Kinetic:       -332.759318
Potential:      +55.823361
External:        +0.000000
XC:             +97.487789
Entropy (-ST):   -3.590200
Local:           -4.503294
--------------------------
Free energy:   -187.541663
Extrapolated:  -185.746563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44279    1.41586
  0   478     -0.43813    1.39639
  0   479     -0.42224    1.32737
  0   480     -0.39952    1.22253

  1   477     -0.38927    1.17330
  1   478     -0.37979    1.12697
  1   479     -0.36243    1.04084
  1   480     -0.33866    0.92217


Fermi level: -0.35426

No gap

Forces in eV/Ang:
  0 Pd   -0.01129    0.00120   -0.07477
  1 Pd    0.00097    0.00684    0.01137
  2 Pd   -0.00419    0.00804   -0.04575
  3 Pd   -0.00619   -0.00269   -0.03240
  4 Pd    0.00580   -0.06334    0.05050
  5 Au    0.02845   -0.02580   -0.03637
  6 Pd    0.00861   -0.06684    0.00444
  7 Pd    0.10753    0.01759    0.01178
  8 Pd    0.05722   -0.04354    0.03749
  9 Pd    0.03394   -0.04640   -0.00598
 10 Au    0.01549   -0.01726    0.04398
 11 Pd   -0.02054   -0.06895    0.01803
 12 Au    0.01082    0.00899    0.07551
 13 Pd   -0.01825   -0.01518   -0.01918
 14 Pd    0.00363   -0.00862   -0.06405
 15 Au    0.00456   -0.02037    0.09985
 16 Pd   -0.01949    0.00521   -0.06043
 17 Pd    0.02010   -0.00646   -0.07217
 18 Pd    0.00790    0.04638   -0.08390
 19 Pd   -0.04059   -0.02791   -0.08989
 20 Pd    0.05351    0.05359    0.07094
 21 Pd   -0.04395    0.01394   -0.00989
 22 Pd   -0.00763   -0.04795    0.01824
 23 Pd    0.04376    0.01911    0.02733
 24 Au   -0.01127    0.03415   -0.00329
 25 Pd    0.07625   -0.03301    0.05219
 26 Pd    0.02834    0.06369    0.07168
 27 Au   -0.00896   -0.00016    0.03994
 28 Au    0.00510    0.00342    0.09619
 29 Pd   -0.01582    0.00760   -0.03930
 30 Au    0.01384   -0.00381    0.07428
 31 Au    0.01619    0.02338    0.05043
 32 Au   -0.01267    0.01218   -0.13288
 33 Pd    0.00804    0.00224   -0.02552
 34 Pd    0.03078   -0.00968   -0.02755
 35 Pd    0.00375   -0.00226    0.02741
 36 Pd    0.00386    0.01445   -0.00119
 37 Pd   -0.08763    0.01038   -0.01079
 38 Pd   -0.01389   -0.06702    0.01205
 39 Au   -0.04523   -0.01390    0.00474
 40 Pd   -0.10541   -0.03337   -0.03069
 41 Pd   -0.00917    0.02181    0.01562
 42 Pd    0.04029    0.02537   -0.03829
 43 Pd   -0.00932   -0.03787   -0.04232
 44 Pd   -0.00470   -0.01461   -0.05247
 45 Pd   -0.00668    0.01613   -0.01600
 46 Pd   -0.01785   -0.01084   -0.02409
 47 Pd    0.00712    0.02492    0.00435
 48 Pd    0.00509    0.00116   -0.04323
 49 Pd   -0.00183   -0.00665   -0.04051
 50 Pd    0.01174   -0.01672    0.01464
 51 Pd    0.02459   -0.01209   -0.02279
 52 Pd   -0.00866    0.03923    0.00784
 53 Pd   -0.02143    0.00465   -0.01398
 54 Pd   -0.02104    0.08322   -0.01361
 55 Pd    0.02763    0.02313    0.02640
 56 Pd   -0.04448    0.07611    0.00979
 57 Pd   -0.03306    0.04268    0.08770
 58 Pd    0.02316    0.02189    0.00333
 59 Pd   -0.03538   -0.03014    0.00283
 60 Pd    0.03020   -0.01276   -0.06300
 61 Pd   -0.01135    0.00257   -0.07870
 62 Au   -0.04802   -0.01904    0.07770
 63 Au   -0.01756    0.04798    0.08188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700434    0.003888   10.007317    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115564    2.460180   10.024380    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.498901   -0.009005    9.981713    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946635    2.494744    9.985060    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376110    3.322335   12.293068    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.918421    0.833210   12.282078    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.516382    3.309247   12.312237    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.088848    0.824911   12.307054    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.488901    1.668534   14.630981    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.926207    4.104157   14.604107    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.393683    1.671651   14.641857    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.822315    4.100711   14.606685    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.231608    4.894116   17.025363    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815433    2.478744   16.967518    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.365104    4.910487   16.947963    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.936396    2.501688   17.064557    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533698    4.916330   10.012346    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962501    7.370687   10.013788    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377384    4.926880   10.003134    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785856    7.367090   10.007814    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.189357    8.165881   12.289276    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798508    5.733414   12.293813    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374475    8.191528   12.290674    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952710    5.735770   12.287615    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.367311    6.552329   14.610867    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.774348    9.032682   14.599008    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227138    6.523340   14.601482    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625709    8.972640   14.626168    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.391425   -0.004865   17.082371    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637746    7.340982   16.964518    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.504975    0.018164   17.058590    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.783110    7.373487   17.048693    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377425   -0.016494    9.862714    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810447    2.490966    9.989405    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.907105   -0.010517    9.989389    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289097    2.459334   10.026389    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705556    3.280127   12.322841    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.314299    0.821551   12.320506    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.236089    3.301333   12.315649    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.839258    0.817279   12.288643    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.259833    1.656283   14.630050    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650907    4.088708   14.603728    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700356    1.651298   14.609606    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109389    4.094315   14.608267    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.529150    4.913169   16.923860    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.083160    2.482658   16.930088    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710447    4.890905   16.921164    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.310482    2.465717   16.929407    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220996    4.914479   10.015745    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.621551    7.345903   10.008238    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703705    4.910242   10.030447    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.139936    7.346136   10.011709    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.564213    8.164530   12.311290    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122883    5.723744   12.318873    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062310    8.142644   12.292252    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638061    5.722733   12.310179    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060487    6.510436   14.612069    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.501377    8.980289   14.622488    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.521394    6.540667   14.601595    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955491    9.024854   14.602047    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.694703    0.019592   16.925908    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953080    7.361292   16.940677    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.899978    0.014845   17.030992    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.124994    7.330305   17.031200    ( 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 22:02:14  -185.922671  -2.98
iter:   2 22:05:23  -186.084106  -3.32  -2.72
iter:   3 22:08:32  -185.923335c -3.58  -2.61
iter:   4 22:11:42  -185.780913c -4.27  -2.70
iter:   5 22:14:49  -185.773863c -4.95  -3.26
iter:   6 22:17:55  -185.772244c -5.20  -3.41
iter:   7 22:21:02  -185.771227c -5.36  -3.53
iter:   8 22:24:13  -185.770832c -5.63  -3.66
iter:   9 22:27:25  -185.770839c -5.91  -3.74
iter:  10 22:30:36  -185.771669c -5.94  -3.85
iter:  11 22:33:49  -185.770570c -6.11  -3.90
iter:  12 22:37:01  -185.770985c -6.43  -3.81
iter:  13 22:40:13  -185.770714c -6.74  -4.13c
iter:  14 22:43:24  -185.770653c -6.97  -4.21c
iter:  15 22:46:36  -185.770598c -7.02  -4.27c
iter:  16 22:49:49  -185.770600c -7.20  -4.39c
iter:  17 22:53:02  -185.770361c -7.28  -4.46c
iter:  18 22:56:14  -185.770635c -7.37  -4.39c
iter:  19 22:59:26  -185.770490c -7.60c -4.54c

Converged after 19 iterations.

Dipole moment: (-33.857248, -2.520565, -0.059075) |e|*Ang

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

Kinetic:       -335.971998
Potential:      +58.499893
External:        +0.000000
XC:             +97.991866
Entropy (-ST):   -3.586481
Local:           -4.497012
--------------------------
Free energy:   -187.563730
Extrapolated:  -185.770490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44516    1.41682
  0   478     -0.44056    1.39764
  0   479     -0.42498    1.33010
  0   480     -0.40126    1.22066

  1   477     -0.39133    1.17294
  1   478     -0.38128    1.12380
  1   479     -0.36356    1.03582
  1   480     -0.34084    0.92240


Fermi level: -0.35639

No gap

Forces in eV/Ang:
  0 Pd    0.00715   -0.00195   -0.03641
  1 Pd    0.00637   -0.00417   -0.02038
  2 Pd    0.00719   -0.00391   -0.03017
  3 Pd    0.00801    0.00045   -0.02390
  4 Pd    0.00281   -0.03366    0.01950
  5 Au    0.02157   -0.01708   -0.01918
  6 Pd    0.05485   -0.04747    0.00570
  7 Pd    0.05237   -0.03505    0.02052
  8 Pd    0.06674   -0.04146    0.03053
  9 Pd    0.03615   -0.03550    0.00227
 10 Au   -0.00429   -0.01002    0.03243
 11 Pd   -0.01526   -0.03045    0.01121
 12 Au   -0.01701    0.00183    0.04268
 13 Pd   -0.00669   -0.00591   -0.00369
 14 Pd    0.00150   -0.01348   -0.04850
 15 Au    0.01007    0.00250    0.05752
 16 Pd    0.00807   -0.00199   -0.04357
 17 Pd    0.00108   -0.00308   -0.06693
 18 Pd   -0.00456   -0.00750   -0.05112
 19 Pd    0.00315    0.00468   -0.05254
 20 Pd    0.03134    0.02103    0.03625
 21 Pd    0.01243   -0.00878    0.01388
 22 Pd    0.02474    0.03201    0.00965
 23 Pd    0.00681   -0.02787    0.01337
 24 Au    0.01921   -0.00682   -0.00229
 25 Pd    0.04164   -0.01101    0.02904
 26 Pd    0.00370    0.03351    0.03549
 27 Au    0.00904    0.00619    0.01540
 28 Au   -0.01184    0.00145    0.07614
 29 Pd   -0.00089    0.01736   -0.00390
 30 Au    0.00608   -0.00764    0.05466
 31 Au    0.00203    0.01231    0.03008
 32 Au    0.00132    0.00378   -0.08545
 33 Pd   -0.00639   -0.00474   -0.02166
 34 Pd   -0.01136   -0.00258   -0.02532
 35 Pd   -0.00196   -0.00183   -0.00738
 36 Pd   -0.01410   -0.00838    0.00589
 37 Pd   -0.03391   -0.02289    0.00804
 38 Pd   -0.03941   -0.02497    0.01845
 39 Au   -0.03508   -0.02765    0.00268
 40 Pd   -0.06285   -0.04478    0.00094
 41 Pd   -0.05127    0.01626    0.01246
 42 Pd    0.00518   -0.03204   -0.03887
 43 Pd    0.02425   -0.00220   -0.02979
 44 Pd    0.00040   -0.00452   -0.04022
 45 Pd    0.02404   -0.01076    0.00006
 46 Pd   -0.00053    0.03560   -0.00090
 47 Pd   -0.03355   -0.02298   -0.00166
 48 Pd    0.00324   -0.00086   -0.02428
 49 Pd   -0.00223    0.01153   -0.02578
 50 Pd   -0.00017   -0.00378   -0.02224
 51 Pd    0.00354    0.01711   -0.02218
 52 Pd   -0.04445    0.03599    0.01841
 53 Pd    0.00988    0.04678    0.01233
 54 Pd   -0.00683    0.06017    0.00934
 55 Pd   -0.02617    0.04672    0.03536
 56 Pd   -0.00207    0.09259   -0.00118
 57 Pd   -0.03171    0.02146    0.05231
 58 Pd   -0.01716    0.00945   -0.00411
 59 Pd   -0.01569    0.02199    0.00183
 60 Pd    0.00194   -0.00758   -0.04931
 61 Pd   -0.00614    0.00574   -0.04257
 62 Au    0.00110    0.01301    0.03781
 63 Au   -0.02171    0.00641    0.04102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695425    0.006064    9.980151    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113738    2.463790   10.037950    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.485414   -0.009167    9.956967    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.942156    2.503305    9.967953    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377629    3.304995   12.301878    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.935142    0.823479   12.256900    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510611    3.295820   12.309426    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117379    0.834672   12.303992    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.506606    1.655256   14.655412    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.928721    4.085891   14.596795    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.391218    1.657072   14.668897    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.826733    4.085610   14.611362    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.238906    4.895532   17.072616    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812640    2.476658   16.965174    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.366510    4.909453   16.918619    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.931960    2.495895   17.132557    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.523415    4.919166    9.993029    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971900    7.367471    9.990557    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380618    4.950473    9.969745    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.766045    7.353986    9.974594    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201284    8.180029   12.302646    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781177    5.740677   12.282169    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369749    8.170207   12.287369    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967575    5.746190   12.285678    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.368554    6.568174   14.610830    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799438    9.021799   14.617726    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.230961    6.532511   14.630873    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625909    8.983051   14.654641    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.393446   -0.002352   17.148021    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631071    7.336481   16.951106    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.509309    0.024655   17.112426    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.786135    7.378735   17.089879    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.373223   -0.013904    9.778513    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.816699    2.499073    9.978175    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.930634   -0.017714    9.975724    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292605    2.458993   10.046847    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708813    3.287495   12.321789    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292844    0.827360   12.314686    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238652    3.283438   12.316778    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.817724    0.809340   12.271368    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.234756    1.646481   14.623249    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651876    4.096172   14.605492    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712776    1.666651   14.588828    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.100207    4.081819   14.585030    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523067    4.908292   16.893458    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.069850    2.496612   16.917100    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704790    4.878449   16.900459    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.322191    2.479663   16.923384    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225524    4.915245   10.003883    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.617470    7.335912    9.995329    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708765    4.902000   10.047698    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.155452    7.334359   10.007084    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.570535    8.170494   12.307667    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115814    5.718727   12.311331    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057357    8.171690   12.269553    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.650756    5.724691   12.313702    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050427    6.523856   14.617265    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.492443    8.991520   14.667248    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522707    6.546343   14.598392    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.939387    9.016668   14.598626    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704367    0.019330   16.891443    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946368    7.359715   16.903211    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.886265    0.007894   17.081898    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.120577    7.342163   17.083557    ( 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 23:04:03  -187.757053  -1.77
iter:   2 23:07:12  -186.335204  -2.23  -2.14
iter:   3 23:10:18  -186.187360  -3.01  -2.46
iter:   4 23:13:25  -185.824681  -3.42  -2.42
iter:   5 23:16:35  -185.752671c -3.79  -2.67
iter:   6 23:19:46  -185.727571c -3.94  -2.82
iter:   7 23:22:53  -185.719252c -4.20  -2.95
iter:   8 23:26:00  -185.716299c -4.43  -3.06
iter:   9 23:29:07  -185.715447c -4.83  -3.14
iter:  10 23:32:14  -185.722874c -4.70  -3.22
iter:  11 23:35:17  -185.719804c -4.85  -3.13
iter:  12 23:38:24  -185.713135c -5.23  -3.29
iter:  13 23:41:29  -185.712275c -5.55  -3.44
iter:  14 23:44:36  -185.711892c -5.67  -3.47
iter:  15 23:47:39  -185.711846c -5.59  -3.58
iter:  16 23:50:44  -185.710990c -5.80  -3.71
iter:  17 23:53:51  -185.712180c -5.82  -3.69
iter:  18 23:56:58  -185.711051c -6.16  -3.75
iter:  19 00:00:05  -185.710752c -6.46  -3.92
iter:  20 00:03:07  -185.710949c -6.40  -3.98
iter:  21 00:06:12  -185.710984c -6.65  -4.08c
iter:  22 00:09:18  -185.710804c -6.92  -4.13c
iter:  23 00:12:26  -185.711251c -6.86  -4.17c
iter:  24 00:15:34  -185.711040c -6.92  -4.13c
iter:  25 00:18:36  -185.710910c -7.05  -4.31c
iter:  26 00:21:41  -185.711145c -7.19  -4.37c
iter:  27 00:24:46  -185.711166c -7.58c -4.43c

Converged after 27 iterations.

Dipole moment: (-30.256027, -2.518347, -0.066512) |e|*Ang

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

Kinetic:       -343.701756
Potential:      +64.736914
External:        +0.000000
XC:             +99.594412
Entropy (-ST):   -3.568560
Local:           -4.556455
--------------------------
Free energy:   -187.495446
Extrapolated:  -185.711166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45295    1.42112
  0   478     -0.44656    1.39448
  0   479     -0.43307    1.33607
  0   480     -0.40630    1.21252

  1   477     -0.39860    1.17546
  1   478     -0.38456    1.10668
  1   479     -0.36625    1.01555
  1   480     -0.34757    0.92232


Fermi level: -0.36314

No gap

Forces in eV/Ang:
  0 Pd    0.07356   -0.03035    0.12531
  1 Pd    0.01824   -0.03342   -0.10671
  2 Pd    0.04984   -0.04492    0.02774
  3 Pd    0.04933    0.00602    0.01976
  4 Pd   -0.00990    0.07704   -0.10704
  5 Au   -0.03150    0.04445    0.04895
  6 Pd    0.18144    0.04271    0.00008
  7 Pd   -0.16691   -0.18269    0.03752
  8 Pd    0.05117   -0.00863   -0.00902
  9 Pd    0.01815    0.02886    0.01756
 10 Au   -0.07357    0.01135   -0.02760
 11 Pd    0.00513    0.10863   -0.02667
 12 Au   -0.10380   -0.02215   -0.07665
 13 Pd    0.03724    0.01086    0.07428
 14 Pd   -0.00078   -0.03199    0.02218
 15 Au    0.01923    0.05841   -0.08571
 16 Pd    0.11445   -0.02398    0.05128
 17 Pd   -0.05321    0.00121   -0.03260
 18 Pd   -0.05920   -0.17740    0.06398
 19 Pd    0.14080    0.12526    0.07159
 20 Pd   -0.06407   -0.10509   -0.09178
 21 Pd    0.22073   -0.09540    0.06871
 22 Pd    0.12417    0.31782   -0.05351
 23 Pd   -0.15243   -0.19123   -0.07074
 24 Au    0.11431   -0.14798   -0.00555
 25 Pd   -0.09373    0.07191   -0.06147
 26 Pd   -0.07866   -0.08160   -0.10333
 27 Au    0.08061    0.03217   -0.08585
 28 Au   -0.08104    0.00352    0.04136
 29 Pd    0.05944    0.05457    0.16402
 30 Au   -0.00900   -0.01395    0.00431
 31 Au   -0.03654   -0.02567   -0.04741
 32 Au    0.04216   -0.01938    0.08447
 33 Pd   -0.05820   -0.03017    0.00872
 34 Pd   -0.15917    0.01374   -0.00164
 35 Pd   -0.00678    0.00522   -0.10047
 36 Pd   -0.08087   -0.08753    0.00718
 37 Pd    0.17791   -0.12019    0.04833
 38 Pd   -0.08893    0.13646    0.02059
 39 Au    0.04054   -0.05507   -0.00002
 40 Pd    0.12477   -0.05480    0.10436
 41 Pd   -0.14884   -0.02586   -0.01904
 42 Pd   -0.11943   -0.20133   -0.02631
 43 Pd    0.12328    0.12378    0.02704
 44 Pd   -0.00315    0.01372   -0.00937
 45 Pd    0.15246   -0.11055    0.02889
 46 Pd    0.06104    0.20444    0.04728
 47 Pd   -0.18127   -0.18363   -0.05740
 48 Pd   -0.01230   -0.00509    0.07122
 49 Pd   -0.00929    0.07468    0.02440
 50 Pd   -0.03822    0.03442   -0.12217
 51 Pd   -0.06112    0.11457   -0.01468
 52 Pd   -0.15364    0.00946    0.02519
 53 Pd    0.11877    0.15936    0.08316
 54 Pd    0.05691   -0.08117    0.09236
 55 Pd   -0.19169    0.09046    0.04130
 56 Pd    0.14365    0.09392   -0.04470
 57 Pd   -0.02685   -0.05727   -0.09804
 58 Pd   -0.14532   -0.05362   -0.04506
 59 Pd    0.06850    0.19241   -0.01250
 60 Pd   -0.09280    0.02204    0.01324
 61 Pd    0.00188    0.03300    0.10177
 62 Au    0.16081    0.11546   -0.08228
 63 Au   -0.03814   -0.13279   -0.09295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699395    0.004339   10.001685    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115186    2.460929   10.027193    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.496104   -0.009039    9.976582    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945707    2.496519    9.981513    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376425    3.318740   12.294895    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.921888    0.831193   12.276858    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.515185    3.306463   12.311654    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094764    0.826935   12.306419    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.492572    1.665781   14.636046    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.926728    4.100369   14.602591    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.393172    1.668628   14.647463    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.823231    4.097580   14.607655    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.233121    4.894410   17.035161    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814854    2.478312   16.967032    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.365395    4.910273   16.941879    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.935477    2.500487   17.078655    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531566    4.916918   10.008341    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964450    7.370020   10.008972    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378055    4.931772    9.996211    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.781748    7.364373   10.000926    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.191830    8.168814   12.292048    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794914    5.734920   12.291398    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373495    8.187108   12.289989    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955792    5.737930   12.287213    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.367568    6.555615   14.610859    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779550    9.030426   14.602889    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227931    6.525242   14.607576    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625750    8.974798   14.632071    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.391844   -0.004344   17.095982    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636362    7.340049   16.961737    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.505874    0.019510   17.069753    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.783737    7.374575   17.057232    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.376554   -0.015957    9.845256    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.811744    2.492647    9.987077    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.911983   -0.012009    9.986556    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289825    2.459263   10.030630    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706231    3.281655   12.322623    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.309851    0.822756   12.319299    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.236621    3.297623   12.315883    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.834793    0.815633   12.285062    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.254634    1.654250   14.628640    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651108    4.090256   14.604094    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702931    1.654481   14.605298    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107485    4.091724   14.603450    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527889    4.912158   16.917557    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.080400    2.485551   16.927395    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709275    4.888323   16.916871    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.312909    2.468609   16.928158    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.221935    4.914638   10.013286    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.620705    7.343832   10.005561    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704754    4.908533   10.034024    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143153    7.343694   10.010750    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.565524    8.165767   12.310538    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121417    5.722703   12.317309    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061283    8.148667   12.287546    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640693    5.723139   12.310909    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058402    6.513219   14.613146    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.499524    8.982618   14.631769    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.521666    6.541844   14.600931    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952152    9.023157   14.601337    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696707    0.019537   16.918762    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951689    7.360965   16.932909    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.897135    0.013404   17.041546    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.124078    7.332763   17.042056    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:29:19  -186.985715  -1.99
iter:   2 00:32:25  -186.682796  -2.38  -2.24
iter:   3 00:35:30  -187.159309c -2.88  -2.38
iter:   4 00:38:36  -185.814741  -3.40  -2.22
iter:   5 00:41:41  -185.792280  -3.97  -2.81
iter:   6 00:44:46  -185.786287c -4.22  -2.94
iter:   7 00:47:52  -185.782587c -4.43  -3.06
iter:   8 00:50:57  -185.782169c -4.56  -3.16
iter:   9 00:54:03  -185.779630c -4.91  -3.28
iter:  10 00:57:07  -185.782284c -5.14  -3.40
iter:  11 01:00:10  -185.780893c -5.08  -3.41
iter:  12 01:03:14  -185.779499c -5.46  -3.41
iter:  13 01:06:19  -185.778436c -5.72  -3.60
iter:  14 01:09:26  -185.778767c -5.97  -3.76
iter:  15 01:12:37  -185.778463c -6.04  -3.84
iter:  16 01:15:47  -185.778912c -6.27  -3.95
iter:  17 01:18:48  -185.778485c -6.45  -4.01c
iter:  18 01:22:00  -185.778933c -6.64  -4.01c
iter:  19 01:25:12  -185.778659c -6.71  -4.11c
iter:  20 01:28:21  -185.778757c -6.84  -4.23c
iter:  21 01:31:32  -185.778637c -6.99  -4.30c
iter:  22 01:34:45  -185.778717c -7.29  -4.36c
iter:  23 01:37:59  -185.778546c -7.44c -4.41c

Converged after 23 iterations.

Dipole moment: (-33.104113, -2.520467, -0.061382) |e|*Ang

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

Kinetic:       -338.044964
Potential:      +60.174788
External:        +0.000000
XC:             +98.386097
Entropy (-ST):   -3.582954
Local:           -4.502990
--------------------------
Free energy:   -187.570023
Extrapolated:  -185.778546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44765    1.41836
  0   478     -0.44261    1.39737
  0   479     -0.42763    1.33246
  0   480     -0.40301    1.21891

  1   477     -0.39340    1.17271
  1   478     -0.38259    1.11982
  1   479     -0.36467    1.03077
  1   480     -0.34302    0.92271


Fermi level: -0.35851

No gap

Forces in eV/Ang:
  0 Pd    0.02386   -0.01277    0.01385
  1 Pd    0.01370   -0.01526   -0.04232
  2 Pd    0.03067   -0.01244    0.00024
  3 Pd    0.01877   -0.00929   -0.00359
  4 Pd    0.00251    0.00280   -0.00725
  5 Au    0.00820   -0.00600    0.00707
  6 Pd    0.07886   -0.02171    0.01310
  7 Pd   -0.01311   -0.06886    0.02952
  8 Pd    0.05093   -0.02936    0.00106
  9 Pd    0.03448   -0.00815    0.01141
 10 Au   -0.01680   -0.00310    0.01663
 11 Pd   -0.01808    0.00643    0.00050
 12 Au   -0.03719   -0.00428    0.00956
 13 Pd    0.00106   -0.00318    0.00767
 14 Pd    0.00237   -0.01716   -0.01920
 15 Au    0.01225    0.01329    0.01485
 16 Pd    0.03785   -0.00703   -0.01154
 17 Pd   -0.01129   -0.00045   -0.04514
 18 Pd   -0.01314   -0.05519   -0.00833
 19 Pd    0.04472    0.03512   -0.00692
 20 Pd    0.00660   -0.01508    0.00433
 21 Pd    0.06496   -0.03043    0.03829
 22 Pd    0.04644    0.10098    0.00386
 23 Pd   -0.03267   -0.06507   -0.00033
 24 Au    0.03556   -0.03961   -0.00387
 25 Pd   -0.00200    0.01182   -0.00438
 26 Pd   -0.01423    0.00912   -0.01329
 27 Au    0.02111    0.00950   -0.01148
 28 Au   -0.02431    0.00306    0.06114
 29 Pd    0.01246    0.03061    0.02578
 30 Au    0.00153   -0.00866    0.03647
 31 Au   -0.00615    0.00200    0.00601
 32 Au    0.00928   -0.00322   -0.03473
 33 Pd   -0.02177   -0.01480   -0.00602
 34 Pd   -0.05991    0.00540   -0.00744
 35 Pd   -0.00762   -0.00296   -0.03293
 36 Pd   -0.03018   -0.02756    0.00670
 37 Pd    0.02387   -0.04265    0.02033
 38 Pd   -0.04803    0.01685    0.02267
 39 Au   -0.01569   -0.03181    0.01257
 40 Pd   -0.00616   -0.04165    0.02553
 41 Pd   -0.06946    0.00168    0.00749
 42 Pd   -0.02938   -0.07648   -0.01393
 43 Pd    0.04777    0.03017    0.00210
 44 Pd    0.00348   -0.00069   -0.01954
 45 Pd    0.06119   -0.04290    0.01290
 46 Pd    0.01261    0.07337    0.01860
 47 Pd   -0.07019   -0.06123   -0.01002
 48 Pd   -0.00889    0.00134    0.00348
 49 Pd   -0.00005    0.03339   -0.00237
 50 Pd   -0.01038    0.01593   -0.04542
 51 Pd   -0.02489    0.04644   -0.01348
 52 Pd   -0.07064    0.02811    0.02879
 53 Pd    0.03027    0.07175    0.03127
 54 Pd    0.00647    0.00940    0.05038
 55 Pd   -0.06403    0.05577    0.03554
 56 Pd    0.03269    0.08317   -0.01314
 57 Pd   -0.02038   -0.00008   -0.01449
 58 Pd   -0.03966   -0.00375   -0.00335
 59 Pd    0.01179    0.05911    0.00404
 60 Pd   -0.02008    0.00034   -0.02038
 61 Pd   -0.00248    0.01445    0.00177
 62 Au    0.03274    0.03143    0.00178
 63 Au   -0.01942   -0.01929   -0.00055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701165    0.003322   10.000754    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116330    2.459810   10.024188    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.498256   -0.010068    9.974896    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947174    2.495939    9.980038    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376779    3.317148   12.295176    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.924372    0.829748   12.275929    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.522050    3.303136   12.312655    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096129    0.821461   12.308924    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.499062    1.661794   14.638067    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.930357    4.098138   14.603377    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.391280    1.666838   14.650956    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.821676    4.096955   14.608361    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.230169    4.894366   17.038833    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814522    2.477631   16.967354    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.365854    4.908709   16.937924    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.936473    2.500732   17.083972    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534227    4.916490   10.005689    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964120    7.369747   10.002996    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377127    4.928519    9.992860    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784336    7.366562    9.997665    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.193613    8.168830   12.293754    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799367    5.732763   12.294178    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377318    8.194498   12.290359    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954075    5.732891   12.287345    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.370969    6.553300   14.610770    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.781541    9.030397   14.604327    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226800    6.527074   14.609015    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.627751    8.976894   14.633340    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.389663   -0.003820   17.105058    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636916    7.342783   16.962856    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.506737    0.019041   17.075975    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.783562    7.375136   17.059862    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377062   -0.015862    9.837171    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810118    2.491578    9.985792    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.907970   -0.011966    9.984954    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289353    2.458951   10.028974    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703746    3.279717   12.323073    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.310008    0.819360   12.320627    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.232291    3.297486   12.318007    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.831236    0.812192   12.285146    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.251669    1.649569   14.630451    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644777    4.091057   14.605232    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701273    1.648678   14.602716    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111177    4.093481   14.602126    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527846    4.911740   16.913754    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.085265    2.482511   16.927771    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709878    4.894188   16.917257    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.307237    2.464113   16.927024    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.221421    4.914820   10.012514    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.620518    7.346336   10.004267    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704198    4.909373   10.030960    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.141914    7.347228   10.009061    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559427    8.169029   12.312888    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123564    5.728843   12.319501    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061374    8.152288   12.290559    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635892    5.728396   12.314426    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060473    6.522152   14.612617    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.496677    8.983807   14.634060    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518413    6.542080   14.600741    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951999    9.027659   14.601787    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695735    0.019333   16.914548    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951008    7.362256   16.930285    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.898619    0.015515   17.044745    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.121959    7.332412   17.045155    ( 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 01:42:39  -185.999050  -3.08
iter:   2 01:45:47  -185.906023  -3.27  -2.68
iter:   3 01:48:55  -186.002640c -3.72  -2.83
iter:   4 01:52:02  -185.795086c -4.23  -2.67
iter:   5 01:55:08  -185.792255c -5.13  -3.29
iter:   6 01:58:15  -185.790203c -5.11  -3.48
iter:   7 02:01:22  -185.789702c -5.47  -3.61
iter:   8 02:04:28  -185.789619c -5.70  -3.71
iter:   9 02:07:35  -185.789580c -6.09  -3.82
iter:  10 02:10:43  -185.789362c -6.23  -3.92
iter:  11 02:13:51  -185.789903c -6.22  -3.82
iter:  12 02:16:57  -185.789421c -6.61  -4.06c
iter:  13 02:20:05  -185.789557c -6.95  -4.17c
iter:  14 02:23:13  -185.789485c -7.05  -4.24c
iter:  15 02:26:20  -185.789477c -7.11  -4.35c
iter:  16 02:29:25  -185.789196c -7.16  -4.39c
iter:  17 02:32:31  -185.789401c -7.37  -4.40c
iter:  18 02:35:37  -185.789246c -7.61c -4.54c

Converged after 18 iterations.

Dipole moment: (-32.990639, -2.635164, -0.060161) |e|*Ang

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

Kinetic:       -339.550649
Potential:      +61.427398
External:        +0.000000
XC:             +98.632376
Entropy (-ST):   -3.580945
Local:           -4.507899
--------------------------
Free energy:   -187.579719
Extrapolated:  -185.789246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44790    1.41691
  0   478     -0.44358    1.39889
  0   479     -0.42881    1.33503
  0   480     -0.40371    1.21933

  1   477     -0.39379    1.17165
  1   478     -0.38366    1.12212
  1   479     -0.36577    1.03328
  1   480     -0.34329    0.92104


Fermi level: -0.35911

No gap

Forces in eV/Ang:
  0 Pd    0.00463   -0.00363    0.00296
  1 Pd    0.00466   -0.00226   -0.00565
  2 Pd    0.02188   -0.00051   -0.00947
  3 Pd    0.00851   -0.01169   -0.01423
  4 Pd    0.01395   -0.00844   -0.01231
  5 Au   -0.00114   -0.00393   -0.01624
  6 Pd    0.01266   -0.02047   -0.00729
  7 Pd    0.01634   -0.01152    0.00008
  8 Pd    0.01920   -0.01214    0.01798
  9 Pd    0.01727   -0.01001    0.00810
 10 Au    0.00192    0.00032    0.01658
 11 Pd   -0.00403   -0.01804    0.00715
 12 Au   -0.00536    0.00092    0.00406
 13 Pd   -0.00672   -0.00551    0.02128
 14 Pd   -0.00770   -0.00582   -0.00674
 15 Au    0.00977    0.01579    0.02091
 16 Pd    0.00786    0.00014    0.00101
 17 Pd   -0.00157   -0.00157   -0.00378
 18 Pd   -0.00170   -0.01569    0.00056
 19 Pd    0.01352    0.00759    0.00386
 20 Pd    0.00693   -0.00717   -0.00480
 21 Pd    0.00743   -0.00158   -0.01232
 22 Pd   -0.00014    0.00676   -0.01537
 23 Pd    0.00080    0.00592   -0.01731
 24 Au   -0.00959    0.00312   -0.02826
 25 Pd    0.01706   -0.00497    0.02180
 26 Pd    0.00501    0.01402    0.02618
 27 Au    0.00014    0.00556    0.01159
 28 Au   -0.00152    0.00122    0.05387
 29 Pd   -0.00476    0.01230    0.02895
 30 Au   -0.00664   -0.01131    0.03079
 31 Au   -0.00869    0.00292    0.00817
 32 Au    0.00198    0.00118   -0.03207
 33 Pd   -0.00535   -0.01245   -0.00739
 34 Pd   -0.02329    0.00562   -0.00917
 35 Pd   -0.00228   -0.00108   -0.00683
 36 Pd   -0.00285    0.00552    0.00387
 37 Pd   -0.01112   -0.01344   -0.01971
 38 Pd   -0.02198   -0.01358    0.00057
 39 Au    0.00014    0.00484   -0.00320
 40 Pd   -0.02392   -0.02033    0.00389
 41 Pd   -0.00855    0.00330    0.01537
 42 Pd    0.00591    0.00908   -0.01218
 43 Pd   -0.00986   -0.01051   -0.01973
 44 Pd   -0.00009    0.00094   -0.01949
 45 Pd    0.00637   -0.00900   -0.01672
 46 Pd   -0.00640    0.01372   -0.01600
 47 Pd   -0.01152   -0.00702   -0.01982
 48 Pd    0.00080   -0.00190    0.00750
 49 Pd    0.00653    0.01464   -0.00444
 50 Pd   -0.00064    0.00629    0.00103
 51 Pd   -0.01103    0.01709   -0.00935
 52 Pd    0.00121   -0.00118   -0.00151
 53 Pd    0.00237    0.01028   -0.01407
 54 Pd   -0.00897    0.01132   -0.00471
 55 Pd   -0.00860    0.01691    0.00939
 56 Pd    0.00348    0.02316    0.00123
 57 Pd   -0.00855    0.01510    0.04185
 58 Pd    0.00718    0.01061   -0.00456
 59 Pd   -0.00273   -0.00670   -0.00441
 60 Pd   -0.00163    0.00145   -0.01063
 61 Pd   -0.00764    0.00524   -0.01379
 62 Au    0.00151   -0.00079    0.01260
 63 Au    0.00311    0.00072    0.00738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702572    0.002412    9.998623    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117460    2.459078   10.022961    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.500922   -0.011041    9.970226    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948843    2.495204    9.975581    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378963    3.314121   12.293716    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.927417    0.827555   12.270577    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.527407    3.297899   12.311876    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.100569    0.817117   12.309948    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.507021    1.656729   14.644226    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.934666    4.093926   14.604134    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.389610    1.664176   14.658130    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.821154    4.093662   14.609982    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.228195    4.894422   17.046478    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813455    2.476518   16.970571    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.365218    4.906923   16.931912    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.937748    2.502763   17.097227    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.536154    4.916479   10.002854    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964481    7.369071    9.997022    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376522    4.926300    9.988153    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786187    7.367950    9.993623    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.196097    8.168514   12.294407    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802072    5.731739   12.293058    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379423    8.198658   12.287670    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953998    5.731234   12.284209    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.372378    6.553481   14.606952    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.786756    9.029038   14.609490    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226596    6.529950   14.615742    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.629337    8.980387   14.638605    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.388155   -0.003054   17.125073    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636128    7.345485   16.966632    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.506649    0.018164   17.089868    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.782298    7.376078   17.067145    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377400   -0.015590    9.819125    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808961    2.490237    9.983009    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.904588   -0.011925    9.981444    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289112    2.458602   10.029050    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702033    3.279803   12.323792    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307782    0.815798   12.318352    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.227085    3.294736   12.319396    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.827078    0.809783   12.282362    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.245552    1.643150   14.631982    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.639707    4.092529   14.607917    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701684    1.647452   14.597426    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111329    4.092451   14.596436    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527097    4.911266   16.905704    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.087758    2.480756   16.924400    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709086    4.898567   16.913144    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.303272    2.461426   16.922680    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.221673    4.914763   10.012423    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.620759    7.348799   10.002010    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704143    4.910069   10.031009    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.141111    7.350600   10.006577    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556528    8.170951   12.313614    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124881    5.733593   12.318409    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060058    8.158167   12.289247    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632555    5.733947   12.317930    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062015    6.531315   14.612866    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.493202    8.987132   14.645157    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.516820    6.543911   14.599467    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950194    9.029408   14.600948    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695450    0.019663   16.907115    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948885    7.363554   16.923471    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.899129    0.016360   17.053658    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.120761    7.332716   17.053396    ( 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 02:40:14  -185.983259  -2.99
iter:   2 02:43:21  -185.866759  -3.29  -2.67
iter:   3 02:46:27  -185.812204c -4.15  -2.98
iter:   4 02:49:34  -185.809416c -4.61  -3.14
iter:   5 02:52:42  -185.799341c -4.96  -3.12
iter:   6 02:55:46  -185.795269c -5.14  -3.38
iter:   7 02:58:54  -185.794628c -5.36  -3.55
iter:   8 03:02:00  -185.794309c -5.74  -3.67
iter:   9 03:05:05  -185.794240c -6.02  -3.74
iter:  10 03:08:11  -185.794300c -5.91  -3.84
iter:  11 03:11:15  -185.795655c -5.94  -3.73
iter:  12 03:14:25  -185.794124c -6.45  -3.86
iter:  13 03:17:36  -185.794214c -6.81  -4.05c
iter:  14 03:20:45  -185.794236c -6.92  -4.12c
iter:  15 03:23:54  -185.794150c -6.83  -4.20c
iter:  16 03:27:03  -185.794057c -7.10  -4.32c
iter:  17 03:30:13  -185.794375c -7.11  -4.34c
iter:  18 03:33:21  -185.793980c -7.34  -4.32c
iter:  19 03:36:30  -185.794045c -7.45c -4.48c

Converged after 19 iterations.

Dipole moment: (-32.635993, -2.714598, -0.060964) |e|*Ang

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

Kinetic:       -342.134214
Potential:      +63.575273
External:        +0.000000
XC:             +99.070382
Entropy (-ST):   -3.578057
Local:           -4.516457
--------------------------
Free energy:   -187.583073
Extrapolated:  -185.794045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44988    1.41708
  0   478     -0.44519    1.39754
  0   479     -0.43169    1.33920
  0   480     -0.40536    1.21802

  1   477     -0.39582    1.17215
  1   478     -0.38522    1.12029
  1   479     -0.36767    1.03308
  1   480     -0.34522    0.92105


Fermi level: -0.36105

No gap

Forces in eV/Ang:
  0 Pd   -0.00065    0.00772    0.00234
  1 Pd    0.00055    0.00006    0.00699
  2 Pd    0.00722    0.00609   -0.00562
  3 Pd    0.00013   -0.00820   -0.01484
  4 Pd    0.00257    0.00333   -0.00579
  5 Au   -0.00482    0.00002    0.00103
  6 Pd   -0.01735    0.00227   -0.00638
  7 Pd    0.00324    0.01370   -0.00579
  8 Pd   -0.01473    0.01046    0.00736
  9 Pd   -0.00812    0.00536   -0.01194
 10 Au    0.00453    0.00334   -0.00053
 11 Pd    0.00701    0.00152    0.00477
 12 Au    0.00162    0.00242   -0.01037
 13 Pd   -0.00105    0.00074    0.03075
 14 Pd   -0.00563    0.01800    0.01091
 15 Au   -0.00274    0.00302    0.00338
 16 Pd   -0.00928   -0.00217    0.00867
 17 Pd   -0.00402    0.00406    0.01920
 18 Pd    0.00791   -0.00397    0.01352
 19 Pd    0.00778   -0.00434    0.01849
 20 Pd   -0.00515   -0.00504   -0.00065
 21 Pd   -0.01211    0.00703   -0.01137
 22 Pd   -0.00797   -0.02388   -0.00736
 23 Pd    0.00798    0.01461   -0.01030
 24 Au   -0.01110    0.00757   -0.02604
 25 Pd   -0.00205   -0.00334    0.00716
 26 Pd    0.00091   -0.00332    0.02041
 27 Au   -0.00446   -0.00232    0.00968
 28 Au    0.00060    0.00130    0.02817
 29 Pd   -0.00564   -0.00007    0.03658
 30 Au   -0.00534   -0.00019    0.01390
 31 Au   -0.02103   -0.01017   -0.00672
 32 Au    0.00072    0.00200    0.00020
 33 Pd    0.00452   -0.00603   -0.01192
 34 Pd   -0.00145    0.00414   -0.00752
 35 Pd    0.00100    0.00177   -0.00264
 36 Pd   -0.00018    0.01183   -0.00747
 37 Pd   -0.00444    0.01047   -0.01892
 38 Pd    0.01558   -0.00792   -0.00364
 39 Au    0.01008    0.00543    0.00826
 40 Pd    0.00582    0.00182   -0.00782
 41 Pd    0.01012    0.00195   -0.00450
 42 Pd    0.00653    0.01858   -0.01097
 43 Pd   -0.01201   -0.00695   -0.01890
 44 Pd   -0.00644    0.00439   -0.00301
 45 Pd   -0.02134    0.00882   -0.01896
 46 Pd   -0.00530   -0.01650   -0.01739
 47 Pd    0.01933    0.01479   -0.01447
 48 Pd    0.00824   -0.00386    0.01224
 49 Pd    0.00987   -0.00184   -0.00027
 50 Pd   -0.00036    0.00559    0.01364
 51 Pd   -0.00719   -0.00049   -0.00320
 52 Pd    0.01558   -0.01100   -0.00777
 53 Pd   -0.01089   -0.01937   -0.01978
 54 Pd   -0.00054   -0.00456   -0.00877
 55 Pd    0.01763   -0.01570    0.00013
 56 Pd   -0.00068   -0.02176    0.00041
 57 Pd    0.00463    0.00496    0.02437
 58 Pd    0.01246   -0.00018   -0.01159
 59 Pd    0.00645   -0.01584   -0.01150
 60 Pd   -0.00059    0.00559    0.01293
 61 Pd    0.00394   -0.00566   -0.00126
 62 Au   -0.00365   -0.00931    0.00263
 63 Au    0.00856   -0.00133   -0.00537

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    78.749    78.749   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    428.505   428.505   1.1% |
Hamiltonian:                                47.835     0.208   0.0% |
 Atomic:                                     5.079     2.149   0.0% |
  XC Correction:                             2.929     2.929   0.0% |
 Calculate atomic Hamiltonians:             33.076    33.076   0.1% |
 Communicate:                                0.081     0.081   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.124     0.124   0.0% |
 XC 3D grid:                                 9.264     9.264   0.0% |
LCAO initialization:                       279.058     0.429   0.0% |
 LCAO eigensolver:                          11.931     0.005   0.0% |
  Calculate projections:                     0.201     0.201   0.0% |
  DenseAtomicCorrection:                     0.163     0.163   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           1.611     1.611   0.0% |
  Potential matrix:                          9.866     9.866   0.0% |
  Sum over cells:                            0.069     0.069   0.0% |
 LCAO to grid:                             263.700   263.700   0.7% |
 Set positions (LCAO WFS):                   2.997     0.734   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.623     1.623   0.0% |
  ST tci:                                    0.519     0.519   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                0.774     0.774   0.0% |
Redistribute:                                0.105     0.105   0.0% |
SCF-cycle:                               36938.802  1014.869   2.7% ||
 Davidson:                               32597.331  7270.955  19.2% |-------|
  Apply H:                                2242.401  2204.127   5.8% |-|
   HMM T:                                   38.274    38.274   0.1% |
  Subspace diag:                          5091.356     0.056   0.0% |
   calc_h_matrix:                         3294.565  1035.312   2.7% ||
    Apply H:                              2259.253  2218.120   5.8% |-|
     HMM T:                                 41.133    41.133   0.1% |
   diagonalize:                             89.930    89.930   0.2% |
   rotate_psi:                            1706.804  1706.804   4.5% |-|
  calc. matrices:                        11240.455  6700.566  17.7% |------|
   Apply H:                               4539.889  4459.961  11.8% |----|
    HMM T:                                  79.927    79.927   0.2% |
  diagonalize:                            3282.306  3282.306   8.7% |--|
  rotate_psi:                             3469.859  3469.859   9.2% |---|
 Density:                                 2085.186     0.012   0.0% |
  Atomic density matrices:                   4.606     4.606   0.0% |
  Mix:                                     828.216   828.216   2.2% ||
  Multipole moments:                         0.269     0.269   0.0% |
  Pseudo density:                         1252.082  1252.071   3.3% ||
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                             1112.105     4.520   0.0% |
  Atomic:                                  174.039   110.737   0.3% |
   XC Correction:                           63.302    63.302   0.2% |
  Calculate atomic Hamiltonians:           716.947   716.947   1.9% ||
  Communicate:                               1.046     1.046   0.0% |
  Poisson:                                   2.752     2.752   0.0% |
  XC 3D grid:                              212.801   212.801   0.6% |
 Orthonormalize:                           129.311     0.004   0.0% |
  calc_s_matrix:                            21.194    21.194   0.1% |
  inverse-cholesky:                          1.690     1.690   0.0% |
  projections:                              70.838    70.838   0.2% |
  rotate_psi_s:                             35.585    35.585   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     147.581   147.581   0.4% |
-------------------------------------------------------------------
Total:                                             37921.411 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 03:37:24 2023
