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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 18:55:15 2023
Arch:   x86_64
Pid:    88509
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 ...

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

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

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

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 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 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 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 Au     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 Au    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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:02:04  -239.098805
iter:   2 19:04:41  -223.862076  -1.33  -1.20
iter:   3 19:07:01  -247.451223  -1.25  -1.26
iter:   4 19:09:40  -207.532602  -1.16  -1.22
iter:   5 19:12:06  -200.583499  -0.77  -1.41
iter:   6 19:14:29  -190.927154  -1.86  -1.73
iter:   7 19:17:02  -187.896588  -2.29  -1.78
iter:   8 19:19:30  -185.982086  -2.21  -1.85
iter:   9 19:21:52  -185.493226  -2.14  -1.94
iter:  10 19:24:19  -187.458176  -2.73  -2.09
iter:  11 19:26:40  -185.235567  -2.86  -2.00
iter:  12 19:29:03  -185.033714  -3.26  -2.20
iter:  13 19:31:21  -184.802306c -3.11  -2.27
iter:  14 19:33:38  -184.729704c -3.33  -2.43
iter:  15 19:35:55  -184.659305c -3.60  -2.53
iter:  16 19:38:13  -185.139919  -3.38  -2.60
iter:  17 19:40:34  -184.584676  -3.67  -2.42
iter:  18 19:42:54  -184.586424  -3.66  -2.85
iter:  19 19:45:07  -184.560911c -4.56  -2.99
iter:  20 19:47:27  -184.560201c -5.03  -3.23
iter:  21 19:49:46  -184.558618c -5.46  -3.28
iter:  22 19:52:06  -184.559413c -4.75  -3.31
iter:  23 19:54:32  -184.558733c -5.34  -3.39
iter:  24 19:56:46  -184.557738c -5.31  -3.37
iter:  25 19:59:02  -184.557426c -5.60  -3.52
iter:  26 20:01:17  -184.557149c -6.07  -3.66
iter:  27 20:03:26  -184.557252c -6.29  -3.74
iter:  28 20:05:32  -184.557096c -5.98  -3.80
iter:  29 20:07:41  -184.557760c -6.08  -3.96
iter:  30 20:09:49  -184.556881c -6.60  -3.84
iter:  31 20:11:59  -184.557055c -6.89  -4.09c
iter:  32 20:14:10  -184.556848c -6.70  -4.12c
iter:  33 20:16:11  -184.556955c -7.03  -4.27c
iter:  34 20:18:41  -184.556915c -7.06  -4.30c
iter:  35 20:20:47  -184.556990c -7.53c -4.48c

Converged after 35 iterations.

Dipole moment: (-29.347759, -2.350377, 0.020970) |e|*Ang

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

Kinetic:       -302.827503
Potential:      +32.020173
External:        +0.000000
XC:             +92.463141
Entropy (-ST):   -3.498669
Local:           -4.463466
--------------------------
Free energy:   -186.306324
Extrapolated:  -184.556990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44844    1.44549
  0   478     -0.44218    1.42006
  0   479     -0.42640    1.35303
  0   480     -0.41334    1.29458

  1   477     -0.38723    1.17130
  1   478     -0.36653    1.06943
  1   479     -0.35615    1.01762
  1   480     -0.33294    0.90188


Fermi level: -0.35262

No gap

Forces in eV/Ang:
  0 Au   -0.41395   -0.24636   -0.69304
  1 Au    0.12096    0.42868   -0.85043
  2 Au    0.42939   -0.24354   -0.65227
  3 Pd    0.20987    0.12980    0.01826
  4 Pd    0.06153   -0.08295   -0.08998
  5 Pd    0.14129    0.00408    0.22155
  6 Pd    0.19516    0.02595    0.07485
  7 Au    0.12022   -0.21221    0.70166
  8 Pd    0.02462   -0.11519    0.11807
  9 Au   -0.02556   -0.54663    0.19611
 10 Pd   -0.11954   -0.15653   -0.04179
 11 Pd    0.28427   -0.01416   -0.16325
 12 Pd    0.08277    0.13102   -0.06443
 13 Au    0.01331   -0.00894    0.44008
 14 Pd    0.03655    0.06502    0.20758
 15 Pd   -0.14850   -0.08263    0.06144
 16 Pd   -0.00407    0.04173   -0.06119
 17 Pd    0.02478   -0.04585   -0.17092
 18 Pd   -0.05904   -0.05904   -0.03196
 19 Pd   -0.04387   -0.12243    0.02498
 20 Pd    0.14170   -0.24292    0.25026
 21 Pd    0.17523    0.02349    0.04588
 22 Pd    0.15416   -0.02113    0.06316
 23 Au    0.12133   -0.20468   -0.62530
 24 Au    0.51046    0.27022    0.23442
 25 Pd    0.08556    0.03840    0.11126
 26 Pd    0.16863    0.01062   -0.04825
 27 Pd    0.00164   -0.03551   -0.06180
 28 Pd   -0.09558   -0.12826   -0.08908
 29 Pd   -0.00057   -0.00127   -0.12419
 30 Pd    0.00326    0.00591   -0.12049
 31 Pd    0.08451    0.02248    0.03562
 32 Pd    0.01805   -0.03214   -0.03700
 33 Pd   -0.05641   -0.03968   -0.03942
 34 Pd   -0.02390    0.06887   -0.17836
 35 Pd   -0.21154   -0.02763   -0.14286
 36 Au   -0.24470    0.31750    0.27025
 37 Pd   -0.14615    0.03144    0.23053
 38 Pd   -0.09561    0.03017    0.24952
 39 Au   -0.10461    0.20519    0.00318
 40 Pd    0.16638   -0.00820    0.00197
 41 Pd   -0.04759    0.05860    0.07858
 42 Pd   -0.08233   -0.04039    0.25271
 43 Pd   -0.21382   -0.09898    0.13387
 44 Pd   -0.09267   -0.06658    0.18409
 45 Pd   -0.02258   -0.01190   -0.09581
 46 Pd   -0.02250   -0.01474   -0.10048
 47 Pd    0.15217    0.02449   -0.08479
 48 Au   -0.01392    0.00718   -0.43006
 49 Pd    0.14788    0.01810    0.08458
 50 Pd    0.06551    0.19175   -0.07446
 51 Pd   -0.11389   -0.07195   -0.03052
 52 Au   -0.03117    0.13917   -0.19697
 53 Pd   -0.29458   -0.01609   -0.08677
 54 Pd   -0.28283   -0.16384    0.10351
 55 Pd    0.03126    0.20833    0.23790
 56 Pd   -0.18935    0.01726   -0.01906
 57 Pd   -0.16388    0.07371    0.24568
 58 Au   -0.48945    0.14915    0.42062
 59 Pd    0.07670    0.35373    0.16145
 60 Pd    0.01776    0.02486   -0.08883
 61 Pd   -0.00031    0.12078    0.17571
 62 Pd    0.06770   -0.11132   -0.09304
 63 Pd   -0.09150    0.03612    0.03051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.660877   -0.024636    9.930696    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.133132    2.500240    9.914957    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.582739   -0.024354    9.934773    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979552    2.470352   10.001826    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383482    3.268201   12.307834    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972694    0.819532   12.338988    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559316    3.279091   12.324318    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133058    0.797903   12.386999    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542262    1.626729   14.645472    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.956009    4.040957   14.653276    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365375    1.622595   14.629486    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.824521    4.094204   14.617340    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223135    4.927846   16.944055    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.797425    2.456478   16.994505    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.380985    4.921246   16.971255    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943715    2.449109   16.956642    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539394    4.918917    9.993881    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961043    7.367531    9.982908    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371425    4.908840    9.996804    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791706    7.359873   10.002498    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229029    8.166948   12.341858    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.813617    5.736217   12.321421    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392745    8.189127   12.323148    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.970698    5.713400   12.254302    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.428375    6.580014   14.657108    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804650    9.014204   14.644791    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231721    6.554054   14.628840    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633787    9.006813   14.627486    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367771   -0.012826   16.941589    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633566    7.371990   16.938078    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540126    0.000591   16.938449    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804544    7.374364   16.954060    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379134   -0.003214    9.996300    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790452    2.453404    9.996058    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862352    0.006887    9.982164    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.262354    2.454609    9.985714    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.677802    3.308246   12.343858    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.268892    0.822268   12.339885    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205298    3.279513   12.341785    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.785633    0.839643   12.317150    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.231496    1.637429   14.633862    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628863    4.101480   14.641523    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694039    1.634209   14.658936    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.099654    4.085722   14.647053    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530533    4.908086   16.968907    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118778    2.456182   16.940917    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700021    4.913270   16.940450    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298725    2.459821   16.942019    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.213466    4.915462    9.956994    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648410    7.373926   10.008458    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708822    4.933919    9.992554    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.109647    7.364921    9.996948    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.536684    8.205158   12.297135    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.091578    5.732259   12.308156    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.024104    8.174856   12.327184    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636749    5.754701   12.340623    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.033452    6.554718   14.631759    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.454763    9.017735   14.658233    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.490856    6.567907   14.675727    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966235    9.045737   14.649810    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704048    0.002486   16.941615    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958534    7.384195   16.968069    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871513   -0.011132   16.941194    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111886    7.375728   16.953549    ( 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 20:24:03  -200.758766  -1.37
iter:   2 20:26:09  -241.248752  -1.16  -1.73
iter:   3 20:28:29  -188.965717  -1.80  -1.47
iter:   4 20:30:37  -185.857659  -2.34  -2.09
iter:   5 20:32:47  -185.364064  -2.96  -2.32
iter:   6 20:34:56  -185.469625  -2.92  -2.41
iter:   7 20:37:03  -185.083845c -3.46  -2.35
iter:   8 20:39:11  -184.915113  -3.35  -2.54
iter:   9 20:41:17  -184.889589c -3.85  -2.80
iter:  10 20:43:20  -184.883972c -4.38  -2.93
iter:  11 20:45:27  -184.873801c -4.64  -2.99
iter:  12 20:47:30  -184.874812c -4.79  -3.09
iter:  13 20:49:37  -184.869774c -4.53  -3.14
iter:  14 20:51:44  -184.871278c -5.10  -3.30
iter:  15 20:53:56  -184.871068c -5.25  -3.38
iter:  16 20:56:03  -184.868962c -5.30  -3.37
iter:  17 20:58:09  -184.867382c -5.41  -3.53
iter:  18 21:00:15  -184.867261c -5.63  -3.59
iter:  19 21:02:22  -184.866308c -6.08  -3.75
iter:  20 21:04:27  -184.866466c -6.18  -3.81
iter:  21 21:06:35  -184.866208c -6.27  -3.92
iter:  22 21:08:39  -184.866427c -6.14  -3.92
iter:  23 21:10:45  -184.866202c -6.75  -4.06c
iter:  24 21:12:57  -184.866455c -6.94  -4.17c
iter:  25 21:15:13  -184.866251c -7.21  -4.18c
iter:  26 21:17:23  -184.866499c -7.21  -4.24c
iter:  27 21:19:31  -184.866431c -7.27  -4.27c
iter:  28 21:21:46  -184.866587c -7.39  -4.34c
iter:  29 21:23:52  -184.866525c -7.46c -4.39c

Converged after 29 iterations.

Dipole moment: (-26.806985, 2.030980, 0.041144) |e|*Ang

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

Kinetic:       -317.355067
Potential:      +44.284166
External:        +0.000000
XC:             +94.427699
Entropy (-ST):   -3.513516
Local:           -4.466564
--------------------------
Free energy:   -186.623283
Extrapolated:  -184.866525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45029    1.43253
  0   478     -0.44758    1.42146
  0   479     -0.42911    1.34266
  0   480     -0.41884    1.29657

  1   477     -0.39539    1.18630
  1   478     -0.37468    1.08476
  1   479     -0.35817    1.00242
  1   480     -0.33776    0.90068


Fermi level: -0.35769

No gap

Forces in eV/Ang:
  0 Au    0.10605    0.10164   -0.18158
  1 Au   -0.02539   -0.11242   -0.18078
  2 Au   -0.08930    0.05274   -0.14178
  3 Pd    0.05752    0.00458    0.02378
  4 Pd    0.05734    0.03498    0.02172
  5 Pd   -0.05942   -0.06474   -0.05672
  6 Pd   -0.12172   -0.09137   -0.05323
  7 Au   -0.01346    0.08140   -0.35629
  8 Pd   -0.01247   -0.07327    0.13475
  9 Au    0.06300    0.23733    0.02193
 10 Pd    0.09434   -0.06625    0.13190
 11 Pd    0.00611   -0.06346    0.06667
 12 Pd    0.01783    0.05339   -0.03832
 13 Au   -0.00715   -0.01170    0.15577
 14 Pd    0.00534    0.01119    0.04271
 15 Pd   -0.03739   -0.08409    0.14824
 16 Pd   -0.05156    0.04008   -0.13275
 17 Pd   -0.02926   -0.01675   -0.16599
 18 Pd    0.09454   -0.06597   -0.15524
 19 Pd    0.01414   -0.02376    0.05159
 20 Pd    0.00546    0.01815   -0.02914
 21 Pd    0.09140   -0.04418   -0.04798
 22 Pd    0.00653    0.01107   -0.03143
 23 Au   -0.02157    0.07389    0.28491
 24 Au   -0.21998   -0.11652   -0.01992
 25 Pd    0.09811   -0.01967    0.18811
 26 Pd    0.11864    0.00996    0.05509
 27 Pd   -0.02047   -0.01832    0.00411
 28 Pd   -0.06924   -0.02545   -0.00886
 29 Pd   -0.00509    0.01269   -0.05479
 30 Pd    0.00636   -0.01846   -0.02909
 31 Pd    0.10171    0.04957    0.12844
 32 Pd    0.08632   -0.01951    0.02052
 33 Pd    0.00460    0.00688   -0.05178
 34 Pd   -0.09569    0.04252   -0.10493
 35 Pd   -0.01937    0.00993    0.02590
 36 Au    0.04529   -0.14015   -0.15978
 37 Pd    0.09012    0.04850   -0.06408
 38 Pd   -0.01277    0.10260   -0.04255
 39 Au   -0.01384   -0.06446   -0.00070
 40 Pd   -0.06280    0.03977    0.13256
 41 Pd   -0.04592    0.03370    0.11262
 42 Pd   -0.01729    0.05942    0.10555
 43 Pd   -0.02585   -0.03006    0.05021
 44 Pd   -0.02169   -0.03801    0.12070
 45 Pd    0.00792   -0.01494    0.00529
 46 Pd   -0.00967    0.02198   -0.02945
 47 Pd    0.02931    0.02777   -0.00649
 48 Au    0.03881   -0.01247   -0.16307
 49 Pd    0.05223   -0.06621    0.04564
 50 Pd   -0.05347    0.05788   -0.04029
 51 Pd   -0.03466    0.00490   -0.02156
 52 Au   -0.02724   -0.06261    0.06354
 53 Pd    0.04179    0.05471    0.04732
 54 Pd    0.01387    0.04667    0.06205
 55 Pd   -0.10402   -0.00580   -0.03943
 56 Pd   -0.10060    0.00876    0.03819
 57 Pd   -0.05767    0.08518   -0.02044
 58 Au    0.18831   -0.07241   -0.12396
 59 Pd   -0.01803   -0.03081    0.00212
 60 Pd    0.05195   -0.00616    0.03782
 61 Pd    0.01999    0.02897    0.07973
 62 Pd    0.00225   -0.01083   -0.01233
 63 Pd   -0.12129    0.01893    0.17139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.664715   -0.018714    9.903203    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.132540    2.496020    9.885189    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.580714   -0.023008    9.911648    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.988116    2.472721   10.004345    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.389816    3.270267   12.308543    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969191    0.813479   12.336938    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550733    3.270849   12.320408    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133581    0.802423   12.363821    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541452    1.618091   14.659961    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.961578    4.055213   14.658275    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372502    1.614002   14.641319    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.829341    4.088000   14.621200    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226055    4.934844   16.939474    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796949    2.455239   17.015786    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.382035    4.923274   16.978387    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937967    2.439934   16.971560    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534463    4.923325    9.980430    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958649    7.365264    9.964680    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379474    4.901728    9.981664    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.792387    7.355802   10.007743    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.231659    8.165037   12.342841    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.824865    5.732395   12.317574    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.395663    8.189858   12.321122    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.970471    5.717324   12.271878    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.415218    6.573041   14.658725    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815193    9.012920   14.664218    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.245443    6.555154   14.633323    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631878    9.004552   14.626952    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359805   -0.017144   16.939423    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633076    7.373169   16.931050    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540776   -0.001064   16.933903    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.815412    7.379382   16.966722    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.387556   -0.005536    9.997686    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790045    2.453461    9.990579    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852958    0.011930    9.969592    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.257367    2.455134    9.986028    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.678428    3.299748   12.332801    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.275223    0.827318   12.337273    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202665    3.289653   12.341490    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.782764    0.836617   12.317132    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.228048    1.641063   14.646411    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.623816    4.105537   14.653333    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.691177    1.639218   14.672677    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.094021    4.081406   14.653793    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527102    4.903501   16.983054    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119190    2.454593   16.939987    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698772    4.915126   16.936168    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.303764    2.462809   16.940140    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216924    4.914391    9.935174    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.655550    7.367943   10.014031    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704750    4.942248    9.987638    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104674    7.364309    9.994457    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.533646    8.201321   12.300196    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.091129    5.737186   12.311330    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.021193    8.176818   12.334589    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627391    5.757262   12.340450    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.021124    6.555803   14.635082    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.446871    9.026880   14.659970    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.501336    6.563294   14.670297    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965676    9.048107   14.652420    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709219    0.002276   16.943861    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960416    7.388734   16.978222    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.872736   -0.013817   16.938640    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.099064    7.378055   16.970192    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:26:58  -188.168896  -2.24
iter:   2 21:29:08  -206.598963  -1.74  -2.07
iter:   3 21:31:16  -185.981606  -2.27  -1.71
iter:   4 21:33:20  -185.040300  -2.95  -2.41
iter:   5 21:35:29  -184.969541  -3.74  -2.83
iter:   6 21:37:39  -184.960381c -4.02  -2.97
iter:   7 21:39:57  -184.945448c -4.67  -2.99
iter:   8 21:42:08  -184.942714c -4.63  -3.16
iter:   9 21:44:24  -184.937254c -4.80  -3.22
iter:  10 21:46:54  -184.936609c -5.27  -3.42
iter:  11 21:49:21  -184.935932c -5.50  -3.48
iter:  12 21:51:38  -184.937148c -5.72  -3.55
iter:  13 21:53:46  -184.934956c -5.44  -3.55
iter:  14 21:56:01  -184.935097c -5.99  -3.73
iter:  15 21:58:11  -184.934660c -6.26  -3.86
iter:  16 22:00:19  -184.934350c -6.53  -3.82
iter:  17 22:02:29  -184.934025c -6.31  -3.95
iter:  18 22:04:37  -184.934679c -6.27  -3.94
iter:  19 22:07:00  -184.933829c -6.54  -4.05c
iter:  20 22:09:10  -184.933987c -6.81  -4.21c
iter:  21 22:11:15  -184.933873c -7.19  -4.39c
iter:  22 22:13:26  -184.933948c -7.32  -4.36c
iter:  23 22:15:34  -184.933985c -7.49c -4.53c

Converged after 23 iterations.

Dipole moment: (-25.834852, 2.130530, 0.047425) |e|*Ang

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

Kinetic:       -323.276030
Potential:      +49.163625
External:        +0.000000
XC:             +95.472969
Entropy (-ST):   -3.514066
Local:           -4.537516
--------------------------
Free energy:   -186.691018
Extrapolated:  -184.933985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45502    1.43703
  0   478     -0.45036    1.41797
  0   479     -0.43229    1.34071
  0   480     -0.42230    1.29582

  1   477     -0.39999    1.19102
  1   478     -0.37882    1.08732
  1   479     -0.36098    0.99836
  1   480     -0.34124    0.89996


Fermi level: -0.36131

No gap

Forces in eV/Ang:
  0 Au    0.04660    0.04222   -0.10587
  1 Au   -0.01637   -0.04970   -0.12916
  2 Au   -0.03575    0.01978   -0.08766
  3 Pd   -0.00187   -0.01382    0.02031
  4 Pd   -0.01551    0.03131    0.05170
  5 Pd   -0.06465   -0.01776   -0.05066
  6 Pd   -0.06295   -0.02536   -0.03186
  7 Au   -0.01946    0.00274   -0.18190
  8 Pd    0.01500    0.02352   -0.01519
  9 Au    0.00387    0.00308    0.04261
 10 Pd    0.00721    0.05541    0.09291
 11 Pd   -0.04584   -0.02050    0.09367
 12 Pd   -0.02282    0.01835    0.02316
 13 Au   -0.01185    0.00401    0.11940
 14 Pd    0.00844    0.00353    0.03815
 15 Pd    0.00487   -0.01480    0.08987
 16 Pd   -0.00189    0.02206   -0.02648
 17 Pd   -0.01914   -0.00952   -0.04826
 18 Pd    0.01438   -0.00221   -0.04616
 19 Pd    0.01081    0.01035    0.02955
 20 Pd   -0.05528    0.08590   -0.05397
 21 Pd   -0.00535   -0.01791   -0.01994
 22 Pd   -0.00296    0.04024   -0.03601
 23 Au    0.00870    0.00288    0.00360
 24 Au    0.00272   -0.01573    0.02516
 25 Pd   -0.00988   -0.02854   -0.01217
 26 Pd   -0.08825    0.00365    0.02626
 27 Pd   -0.00768    0.01581   -0.00950
 28 Pd   -0.03625   -0.00239    0.04554
 29 Pd   -0.00180    0.01747    0.03529
 30 Pd    0.01937   -0.01868    0.07419
 31 Pd    0.03079   -0.00613    0.07739
 32 Pd    0.01273   -0.02102    0.00180
 33 Pd    0.02044    0.00369   -0.03891
 34 Pd   -0.01911   -0.00144   -0.03798
 35 Pd    0.00873    0.00785    0.00521
 36 Au    0.03732   -0.03433   -0.08991
 37 Pd    0.03092   -0.00809   -0.06726
 38 Pd    0.02839    0.02255   -0.05158
 39 Au    0.05829   -0.01536    0.00770
 40 Pd   -0.04620    0.02993    0.05134
 41 Pd    0.01037   -0.01648   -0.02511
 42 Pd    0.02139    0.00650   -0.06051
 43 Pd    0.02578    0.00718   -0.02198
 44 Pd   -0.00429    0.00478    0.05926
 45 Pd    0.01020   -0.00096    0.07202
 46 Pd    0.01003    0.02419    0.02782
 47 Pd   -0.01246    0.02096    0.06320
 48 Au    0.02780   -0.01172   -0.11909
 49 Pd    0.00159   -0.00027    0.01770
 50 Pd   -0.02014   -0.01894   -0.01641
 51 Pd    0.00592    0.02077   -0.00780
 52 Au    0.02093    0.01490   -0.01368
 53 Pd    0.01082   -0.01716    0.03814
 54 Pd    0.04605    0.02833    0.03389
 55 Pd   -0.01028   -0.08497   -0.05791
 56 Pd    0.08288    0.00399    0.01687
 57 Pd    0.02242   -0.05102   -0.01014
 58 Au   -0.00993    0.00475    0.05390
 59 Pd   -0.00370   -0.04376   -0.03321
 60 Pd    0.02205   -0.01120    0.07418
 61 Pd   -0.00216   -0.00445    0.04215
 62 Pd   -0.01336   -0.00524    0.01759
 63 Pd   -0.02804   -0.01158    0.04972

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.669999   -0.012463    9.876674    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.130809    2.490278    9.854049    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.577534   -0.021203    9.889163    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.991777    2.472353   10.007938    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390194    3.274639   12.315105    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960264    0.809162   12.330736    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540619    3.264920   12.315311    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131812    0.803203   12.335832    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543277    1.617728   14.663370    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.963803    4.057565   14.666520    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375203    1.617628   14.657223    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.826368    4.083181   14.633942    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224448    4.940237   16.940666    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795304    2.455309   17.040746    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383676    4.924739   16.986813    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935946    2.434530   16.988612    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532561    4.927893    9.972185    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955470    7.363031    9.951436    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383729    4.898780    9.970425    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793808    7.355189   10.013486    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225997    8.174441   12.337356    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.828782    5.728897   12.313916    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.397025    8.195273   12.316046    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.972154    5.717962   12.275000    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.413806    6.570039   14.663754    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817826    9.008943   14.669626    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.239268    6.556051   14.638011    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630246    9.005697   14.625214    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.351921   -0.019541   16.944228    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632675    7.375846   16.932720    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.543550   -0.004035   16.941519    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.823485    7.380355   16.981258    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392111   -0.009228    9.998193    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792306    2.453762    9.983457    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.847213    0.013764    9.959533    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.255785    2.456197    9.986091    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.682289    3.294039   12.318709    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280636    0.828090   12.328753    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205032    3.296127   12.335892    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.788931    0.834640   12.318153    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221688    1.646154   14.657319    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.623262    4.105017   14.654352    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692616    1.641527   14.670576    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.094450    4.080413   14.653823    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524930    4.902270   16.996456    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120549    2.453880   16.948643    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699560    4.918840   16.937888    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.304573    2.466675   16.947380    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.221648    4.912535    9.910126    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.658878    7.366017   10.018631    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701089    4.943499    9.983476    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.103223    7.366467    9.992452    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.535227    8.202713   12.298415    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.090902    5.736486   12.316946    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.024834    8.180354   12.342018    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623099    5.748019   12.334002    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.026952    6.556775   14.638301    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.446363    9.023592   14.660463    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.501020    6.563146   14.677707    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965396    9.044948   14.649747    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713917    0.000863   16.953889    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960756    7.390268   16.988013    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871733   -0.015959   16.939629    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.090669    7.377490   16.982388    ( 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 22:18:41  -186.141721  -2.46
iter:   2 22:20:49  -188.511407  -2.36  -2.26
iter:   3 22:23:09  -186.160382  -2.66  -2.07
iter:   4 22:25:15  -185.004706  -3.61  -2.31
iter:   5 22:27:24  -184.984929  -4.22  -2.99
iter:   6 22:29:35  -184.979810c -4.48  -3.08
iter:   7 22:31:46  -184.972224c -4.80  -3.14
iter:   8 22:33:50  -184.968982c -4.75  -3.30
iter:   9 22:35:57  -184.968628c -5.39  -3.45
iter:  10 22:38:05  -184.969370c -5.55  -3.52
iter:  11 22:40:13  -184.968027c -5.58  -3.46
iter:  12 22:42:21  -184.967292c -5.85  -3.66
iter:  13 22:44:31  -184.966754c -5.89  -3.80
iter:  14 22:46:44  -184.967099c -6.23  -3.88
iter:  15 22:48:57  -184.966548c -6.46  -4.02c
iter:  16 22:51:11  -184.966402c -6.47  -4.09c
iter:  17 22:53:33  -184.966326c -6.59  -3.95
iter:  18 22:55:43  -184.966257c -6.97  -4.29c
iter:  19 22:57:51  -184.966228c -7.19  -4.36c
iter:  20 22:59:58  -184.966383c -6.96  -4.47c
iter:  21 23:02:06  -184.966313c -7.61c -4.61c

Converged after 21 iterations.

Dipole moment: (-26.025020, 2.100726, 0.049382) |e|*Ang

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

Kinetic:       -330.218388
Potential:      +54.912371
External:        +0.000000
XC:             +96.646446
Entropy (-ST):   -3.507112
Local:           -4.553187
--------------------------
Free energy:   -186.719869
Extrapolated:  -184.966313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46098    1.44471
  0   478     -0.45382    1.41552
  0   479     -0.43533    1.33622
  0   480     -0.42662    1.29707

  1   477     -0.40464    1.19388
  1   478     -0.38197    1.08283
  1   479     -0.36482    0.99729
  1   480     -0.34498    0.89841


Fermi level: -0.36536

No gap

Forces in eV/Ang:
  0 Au   -0.03055   -0.02686   -0.06639
  1 Au    0.01083    0.03081   -0.09073
  2 Au    0.02278   -0.00680   -0.06961
  3 Pd   -0.02190   -0.00752    0.01949
  4 Pd   -0.02333   -0.02757    0.02881
  5 Pd    0.02665    0.03026   -0.00848
  6 Pd    0.01397    0.03149   -0.02229
  7 Au   -0.01849   -0.00710   -0.02272
  8 Pd   -0.01701    0.01706   -0.05507
  9 Au   -0.04944   -0.03244    0.03702
 10 Pd   -0.01414    0.02679    0.01421
 11 Pd   -0.02020    0.00351    0.04864
 12 Pd   -0.01028   -0.01303    0.03950
 13 Au   -0.00293   -0.00161    0.08626
 14 Pd   -0.00838    0.00176    0.04792
 15 Pd    0.00928    0.02873    0.04609
 16 Pd    0.00366   -0.01422    0.02768
 17 Pd    0.00796    0.01522    0.01327
 18 Pd   -0.01464    0.01945    0.01586
 19 Pd   -0.00137    0.01050   -0.00269
 20 Pd   -0.00650    0.01051   -0.02155
 21 Pd   -0.03206    0.00137   -0.00626
 22 Pd   -0.02987    0.00201   -0.03116
 23 Au   -0.00263   -0.00761   -0.05675
 24 Au    0.02031    0.01858    0.02299
 25 Pd   -0.04839    0.03657   -0.06704
 26 Pd   -0.03786   -0.00422   -0.03044
 27 Pd   -0.00173    0.01411   -0.00222
 28 Pd    0.01239    0.00696    0.04265
 29 Pd    0.00058   -0.00030    0.03238
 30 Pd    0.00104   -0.00022    0.05702
 31 Pd   -0.02863   -0.01599    0.03728
 32 Pd   -0.02886    0.00026    0.01086
 33 Pd    0.00306    0.00120    0.00973
 34 Pd    0.04187   -0.01726   -0.00777
 35 Pd    0.01188   -0.01049   -0.03502
 36 Au    0.02804    0.00396   -0.02031
 37 Pd   -0.01404   -0.01918   -0.03125
 38 Pd   -0.00076   -0.03014   -0.01721
 39 Au    0.00125    0.06166    0.02943
 40 Pd    0.00266   -0.00460    0.00063
 41 Pd    0.02786   -0.01182   -0.05396
 42 Pd    0.02397   -0.03668   -0.06512
 43 Pd    0.02873   -0.00564   -0.01207
 44 Pd    0.01082    0.01038    0.02188
 45 Pd    0.00059    0.00089    0.03536
 46 Pd    0.00428    0.00546    0.02369
 47 Pd   -0.01341    0.00497    0.03624
 48 Au   -0.01201    0.00785   -0.06290
 49 Pd   -0.02171    0.02842    0.01806
 50 Pd    0.03037   -0.03486   -0.01283
 51 Pd    0.01760    0.00234    0.01633
 52 Au    0.04514   -0.01235   -0.03522
 53 Pd    0.01484   -0.01608   -0.00570
 54 Pd    0.00608   -0.01586    0.00212
 55 Pd    0.01583   -0.00203   -0.00630
 56 Pd    0.00778   -0.01287   -0.00197
 57 Pd    0.03127   -0.02227    0.02038
 58 Au    0.00594    0.00211    0.06690
 59 Pd    0.01303    0.00115   -0.00445
 60 Pd   -0.00591   -0.00081    0.01661
 61 Pd   -0.00150   -0.01118    0.01610
 62 Pd   -0.01446   -0.00211    0.01214
 63 Pd    0.02337   -0.00498    0.02030

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.668696   -0.012736    9.855203    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.131512    2.491387    9.827738    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.578759   -0.021035    9.869296    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.991519    2.471625   10.012068    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388521    3.272704   12.321015    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960441    0.810671   12.327190    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537578    3.265639   12.309976    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.128834    0.803725   12.319145    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541290    1.618112   14.660040    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.959074    4.057694   14.674613    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375784    1.620463   14.666164    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.823601    4.080962   14.644981    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223191    4.941381   16.945325    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.794341    2.454847   17.063350    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383196    4.925752   16.996877    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935522    2.434940   17.002701    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531432    4.928177    9.970698    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955102    7.364002    9.945714    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384803    4.899055    9.966127    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794216    7.355657   10.015839    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224004    8.178271   12.332904    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.827876    5.727242   12.311164    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.393874    8.197210   12.309964    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.972070    5.718235   12.272922    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.412600    6.569829   14.668291    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814333    9.012416   14.666353    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.235390    6.555965   14.636279    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629140    9.007432   14.624395    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.349754   -0.020081   16.950864    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632535    7.376802   16.936079    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544588   -0.005252   16.950350    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.824194    7.379578   16.993006    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.391359   -0.010684   10.000137    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793307    2.454064    9.981632    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849171    0.013004    9.953142    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.256072    2.455234    9.981661    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.687519    3.290738   12.309355    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281823    0.826828   12.321393    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205099    3.296098   12.331704    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.790262    0.841432   12.322359    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.219340    1.647753   14.663188    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625763    4.104134   14.649964    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695672    1.638419   14.664072    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.097399    4.078538   14.653569    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525124    4.902374   17.005993    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121118    2.453463   16.955640    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700094    4.921017   16.940686    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.303950    2.469036   16.953883    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.222121    4.912830    9.890490    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.658308    7.367931   10.023452    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703164    4.940818    9.979610    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104201    7.367316    9.993566    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.541053    8.200421   12.294132    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.093067    5.735264   12.318530    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.026319    8.179829   12.345867    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621914    5.745553   12.331082    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.027047    6.555542   14.639681    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448832    9.021675   14.663426    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.504643    6.562183   14.686975    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966848    9.044358   14.648817    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715546    0.000293   16.959456    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961069    7.390066   16.994908    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869719   -0.017297   16.941061    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.088740    7.377148   16.992123    ( 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 23:05:12  -185.519297  -2.80
iter:   2 23:07:21  -185.723411  -2.78  -2.42
iter:   3 23:09:30  -185.692379c -3.16  -2.46
iter:   4 23:11:40  -184.999319  -3.80  -2.36
iter:   5 23:13:50  -184.989875  -4.73  -3.11
iter:   6 23:16:01  -184.985509c -4.71  -3.26
iter:   7 23:18:11  -184.983391c -5.14  -3.38
iter:   8 23:20:21  -184.982465c -5.38  -3.54
iter:   9 23:22:31  -184.982574c -5.90  -3.63
iter:  10 23:24:40  -184.982547c -5.77  -3.71
iter:  11 23:26:50  -184.982350c -5.83  -3.63
iter:  12 23:29:03  -184.981972c -6.38  -3.87
iter:  13 23:31:14  -184.981811c -6.61  -3.99
iter:  14 23:33:26  -184.981544c -6.73  -4.05c
iter:  15 23:35:36  -184.981675c -6.79  -4.14c
iter:  16 23:37:47  -184.981401c -7.03  -4.18c
iter:  17 23:39:59  -184.981540c -7.11  -4.29c
iter:  18 23:42:08  -184.981431c -6.86  -4.25c
iter:  19 23:44:20  -184.981411c -7.28  -4.48c
iter:  20 23:46:30  -184.981366c -7.38  -4.59c
iter:  21 23:48:40  -184.981433c -7.91c -4.74c

Converged after 21 iterations.

Dipole moment: (-25.860104, 2.640249, 0.050190) |e|*Ang

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

Kinetic:       -335.621801
Potential:      +59.415513
External:        +0.000000
XC:             +97.549055
Entropy (-ST):   -3.500985
Local:           -4.573708
--------------------------
Free energy:   -186.731925
Extrapolated:  -184.981433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46436    1.44756
  0   478     -0.45588    1.41305
  0   479     -0.43726    1.33297
  0   480     -0.42941    1.29764

  1   477     -0.40694    1.19214
  1   478     -0.38397    1.07954
  1   479     -0.36738    0.99674
  1   480     -0.34713    0.89588


Fermi level: -0.36803

No gap

Forces in eV/Ang:
  0 Au   -0.01316   -0.02530   -0.03460
  1 Au    0.01469    0.01737   -0.04955
  2 Au    0.01031   -0.00004   -0.03093
  3 Pd   -0.01793   -0.00066   -0.00036
  4 Pd   -0.02802    0.00617    0.02371
  5 Pd    0.01121    0.01457    0.01102
  6 Pd    0.03046    0.02459   -0.00824
  7 Au    0.01576   -0.01527   -0.01075
  8 Pd   -0.00846    0.00268   -0.03132
  9 Au   -0.02525   -0.04137    0.01882
 10 Pd   -0.02599    0.01025    0.02445
 11 Pd   -0.00469    0.00849    0.02186
 12 Pd    0.00464   -0.01867    0.01934
 13 Au    0.00185   -0.00389    0.03761
 14 Pd   -0.01034   -0.00206    0.03959
 15 Pd    0.00302    0.02332    0.00821
 16 Pd    0.01144   -0.01373    0.02211
 17 Pd    0.01478    0.00269    0.00884
 18 Pd   -0.01969    0.01328    0.03570
 19 Pd   -0.00210    0.01071   -0.02655
 20 Pd    0.00228    0.00624   -0.00138
 21 Pd   -0.02581   -0.00614    0.00304
 22 Pd   -0.00553   -0.00739   -0.01595
 23 Au    0.01047   -0.02765   -0.03585
 24 Au    0.03922    0.02122    0.01209
 25 Pd   -0.02585    0.01898   -0.04621
 26 Pd   -0.02108    0.00419   -0.01418
 27 Pd   -0.00445    0.01194    0.01286
 28 Pd    0.02095    0.00933    0.02484
 29 Pd   -0.00684   -0.00673    0.00968
 30 Pd   -0.00948    0.00835    0.00860
 31 Pd   -0.03291   -0.00556   -0.01240
 32 Pd   -0.01205    0.00887    0.01990
 33 Pd   -0.00594    0.00067    0.02147
 34 Pd    0.01926   -0.01125    0.01515
 35 Pd    0.01237   -0.00392   -0.04603
 36 Au    0.00134    0.02265    0.00307
 37 Pd   -0.02828   -0.01293   -0.01689
 38 Pd    0.00767   -0.00512   -0.00139
 39 Au    0.00746   -0.01077    0.01438
 40 Pd    0.02611   -0.00235    0.00433
 41 Pd    0.01922   -0.01861   -0.03316
 42 Pd    0.00127   -0.01419   -0.02601
 43 Pd    0.00003   -0.00434   -0.00024
 44 Pd    0.00211    0.00716    0.01934
 45 Pd   -0.00627   -0.00143   -0.00388
 46 Pd    0.00031   -0.00747    0.00530
 47 Pd   -0.00222   -0.00468   -0.00687
 48 Au   -0.00798    0.01077   -0.00311
 49 Pd   -0.01363    0.01023    0.00546
 50 Pd    0.01777   -0.01250   -0.00778
 51 Pd    0.00686   -0.00571    0.01558
 52 Au   -0.01143    0.01724    0.00189
 53 Pd    0.00265   -0.00414    0.00152
 54 Pd    0.01672   -0.00654    0.00294
 55 Pd    0.01841    0.00117   -0.01211
 56 Pd    0.00723   -0.00868    0.00363
 57 Pd    0.01901   -0.01940    0.01037
 58 Au   -0.02595    0.01577    0.03232
 59 Pd    0.00243    0.01454    0.00659
 60 Pd   -0.01484    0.00770   -0.01528
 61 Pd    0.00207   -0.00195    0.01601
 62 Pd   -0.00430    0.00383    0.01364
 63 Pd    0.02978   -0.00385   -0.00120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.667997   -0.014912    9.839055    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.133494    2.492543    9.807480    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.579363   -0.020208    9.854984    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.989700    2.471312   10.013888    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384502    3.273754   12.327209    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960790    0.812239   12.326548    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538940    3.268013   12.306014    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129935    0.802651   12.305810    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539375    1.617744   14.656140    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.954700    4.054589   14.680884    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373417    1.622397   14.675446    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.821843    4.080407   14.653545    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223568    4.939986   16.949348    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.794101    2.453984   17.079904    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.381679    4.926007   17.007145    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935251    2.437159   17.011478    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532024    4.927029    9.971334    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956607    7.364352    9.942250    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383650    4.900127    9.967401    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794310    7.357088   10.013666    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223337    8.181368   12.330496    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.825094    5.725005   12.309890    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392207    8.197264   12.304873    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.973469    5.715130   12.270563    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.415318    6.571305   14.671675    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.810706    9.015832   14.661029    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231934    6.556748   14.634614    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627754    9.009643   14.625978    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.350785   -0.019333   16.956964    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631376    7.376453   16.938085    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.543787   -0.004835   16.954697    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.821308    7.379160   16.997528    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390683   -0.010331   10.004020    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792967    2.454368    9.983112    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851112    0.011717    9.951372    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.257680    2.454539    9.973682    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.690240    3.290950   12.303844    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279462    0.825123   12.315094    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206300    3.297025   12.329212    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.792109    0.841069   12.325926    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221257    1.648768   14.668108    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628854    4.101426   14.645010    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696748    1.636184   14.659179    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.098089    4.076864   14.654042    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525087    4.902938   17.014366    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120560    2.452885   16.958019    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700257    4.921138   16.942161    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.303817    2.469710   16.955410    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.221896    4.914247    9.879950    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.656948    7.369142   10.026693    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705571    4.938859    9.976423    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.105026    7.366959    9.995849    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.541006    8.201614   12.293680    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.094658    5.734853   12.320253    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029752    8.179514   12.348827    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622727    5.744163   12.327369    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.027411    6.554025   14.641363    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451753    9.018923   14.665703    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.504175    6.563349   14.693827    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967436    9.045715   14.649318    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714819    0.001080   16.960162    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961742    7.390161   17.001179    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868378   -0.017435   16.943492    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.090509    7.376644   16.998012    ( 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 23:51:51  -185.275230  -3.05
iter:   2 23:54:02  -185.868516  -3.00  -2.57
iter:   3 23:56:13  -185.311886  -3.28  -2.38
iter:   4 23:58:26  -184.998303  -4.06  -2.55
iter:   5 00:00:39  -184.993115c -4.90  -3.24
iter:   6 00:02:50  -184.990353c -5.00  -3.39
iter:   7 00:05:02  -184.989039c -5.31  -3.49
iter:   8 00:07:11  -184.988266c -5.58  -3.65
iter:   9 00:09:23  -184.988254c -6.18  -3.76
iter:  10 00:11:36  -184.987911c -6.07  -3.83
iter:  11 00:13:49  -184.988098c -6.09  -3.97
iter:  12 00:16:01  -184.988276c -6.62  -4.12c
iter:  13 00:18:13  -184.987804c -6.77  -4.08c
iter:  14 00:20:24  -184.987948c -6.91  -4.24c
iter:  15 00:22:36  -184.987746c -6.90  -4.35c
iter:  16 00:24:47  -184.987668c -7.35  -4.50c
iter:  17 00:26:59  -184.987666c -7.49c -4.58c

Converged after 17 iterations.

Dipole moment: (-26.119397, 2.724176, 0.050670) |e|*Ang

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

Kinetic:       -339.235586
Potential:      +62.427135
External:        +0.000000
XC:             +98.152333
Entropy (-ST):   -3.496722
Local:           -4.583187
--------------------------
Free energy:   -186.736027
Extrapolated:  -184.987666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46733    1.44879
  0   478     -0.45792    1.41040
  0   479     -0.43978    1.33232
  0   480     -0.43229    1.29857

  1   477     -0.40958    1.19199
  1   478     -0.38641    1.07839
  1   479     -0.36995    0.99629
  1   480     -0.34947    0.89428


Fermi level: -0.37070

No gap

Forces in eV/Ang:
  0 Au   -0.00320   -0.00706   -0.00558
  1 Au    0.00264    0.00610   -0.00935
  2 Au    0.01120   -0.00293   -0.00520
  3 Pd    0.00068   -0.00005   -0.01491
  4 Pd    0.01498   -0.02031    0.01685
  5 Pd    0.01527   -0.00091    0.01874
  6 Pd    0.00422   -0.00007    0.00693
  7 Au    0.00082    0.00672   -0.00247
  8 Pd   -0.01025   -0.00654   -0.01098
  9 Au   -0.00352    0.00585    0.01245
 10 Pd    0.00543   -0.01160    0.00431
 11 Pd    0.00812   -0.00062    0.00004
 12 Pd    0.00914   -0.01292   -0.00502
 13 Au    0.00685    0.00222   -0.00308
 14 Pd   -0.00294   -0.00338    0.00947
 15 Pd   -0.00568    0.00464   -0.01107
 16 Pd    0.00660   -0.00315    0.00575
 17 Pd    0.00276   -0.00598    0.01819
 18 Pd   -0.00254   -0.00083    0.02098
 19 Pd    0.00435    0.00262   -0.02719
 20 Pd    0.01618   -0.01585    0.00503
 21 Pd    0.00694    0.00256    0.00931
 22 Pd   -0.00435   -0.01081   -0.00203
 23 Au   -0.00957    0.02093    0.01923
 24 Au   -0.00391   -0.00219   -0.00313
 25 Pd    0.00027    0.00776   -0.02316
 26 Pd    0.01744   -0.00188   -0.00599
 27 Pd    0.00555   -0.00498    0.01553
 28 Pd    0.01226   -0.00104    0.00600
 29 Pd   -0.00823   -0.00450   -0.00652
 30 Pd   -0.01158    0.00650   -0.02162
 31 Pd   -0.01308    0.00528   -0.03090
 32 Pd   -0.00310    0.00787    0.01283
 33 Pd   -0.00704    0.00253    0.03253
 34 Pd    0.00053   -0.00256    0.01478
 35 Pd    0.00757    0.00202   -0.02839
 36 Au   -0.00023   -0.00466   -0.00373
 37 Pd    0.00423    0.00915   -0.00612
 38 Pd   -0.00861   -0.00492    0.00720
 39 Au   -0.01743    0.01792    0.02430
 40 Pd   -0.00003    0.00227   -0.00949
 41 Pd   -0.00715    0.00448   -0.00702
 42 Pd    0.00072   -0.00013   -0.02401
 43 Pd   -0.00640    0.00283    0.00088
 44 Pd   -0.00639    0.00280    0.00467
 45 Pd   -0.00523   -0.00261   -0.02165
 46 Pd   -0.00450   -0.01006   -0.00273
 47 Pd    0.00208   -0.00557   -0.01901
 48 Au   -0.00703    0.00164    0.03100
 49 Pd   -0.00088    0.00544   -0.00571
 50 Pd    0.00585    0.00405   -0.00607
 51 Pd   -0.00087   -0.00702    0.00608
 52 Au    0.00592   -0.01993    0.01501
 53 Pd    0.00327    0.00479    0.00612
 54 Pd   -0.01526   -0.00692    0.00678
 55 Pd    0.00233    0.01679    0.00221
 56 Pd   -0.01412    0.00035    0.00251
 57 Pd   -0.01194    0.00931    0.01864
 58 Au    0.00256   -0.00463   -0.00474
 59 Pd   -0.00482    0.00210    0.00046
 60 Pd   -0.01059    0.00874   -0.02174
 61 Pd    0.00323    0.00344    0.00389
 62 Pd    0.00290    0.00651    0.01371
 63 Pd    0.01143    0.00021   -0.00677

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.162    42.161   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    220.675   220.675   1.1% |
Hamiltonian:                                27.965     0.119   0.0% |
 Atomic:                                     3.953     1.886   0.0% |
  XC Correction:                             2.067     2.067   0.0% |
 Calculate atomic Hamiltonians:             17.728    17.728   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 6.111     6.111   0.0% |
LCAO initialization:                       228.354     0.395   0.0% |
 LCAO eigensolver:                           9.268     0.005   0.0% |
  Calculate projections:                     0.181     0.181   0.0% |
  DenseAtomicCorrection:                     0.091     0.091   0.0% |
  Distribute overlap matrix:                 0.273     0.273   0.0% |
  Orbital Layouts:                           1.136     1.136   0.0% |
  Potential matrix:                          7.493     7.493   0.0% |
  Sum over cells:                            0.088     0.088   0.0% |
 LCAO to grid:                             216.529   216.529   1.1% |
 Set positions (LCAO WFS):                   2.162     0.523   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.194     1.194   0.0% |
  ST tci:                                    0.359     0.359   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                0.833     0.833   0.0% |
Redistribute:                                0.059     0.059   0.0% |
SCF-cycle:                               19334.552   996.630   5.0% |-|
 Davidson:                               16387.904  3400.781  17.1% |------|
  Apply H:                                1330.306  1306.546   6.6% |--|
   HMM T:                                   23.760    23.760   0.1% |
  Subspace diag:                          2668.233     0.038   0.0% |
   calc_h_matrix:                         1847.740   513.212   2.6% ||
    Apply H:                              1334.528  1307.745   6.6% |--|
     HMM T:                                 26.782    26.782   0.1% |
   diagonalize:                             60.206    60.206   0.3% |
   rotate_psi:                             760.249   760.249   3.8% |-|
  calc. matrices:                         5817.261  3180.748  16.0% |-----|
   Apply H:                               2636.513  2587.740  13.0% |----|
    HMM T:                                  48.773    48.773   0.2% |
  diagonalize:                            1694.283  1694.283   8.5% |--|
  rotate_psi:                             1477.039  1477.039   7.4% |--|
 Density:                                 1251.859     0.007   0.0% |
  Atomic density matrices:                   6.312     6.312   0.0% |
  Mix:                                     467.989   467.989   2.3% ||
  Multipole moments:                         0.156     0.156   0.0% |
  Pseudo density:                          777.394   777.388   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              636.694     2.679   0.0% |
  Atomic:                                  127.030    78.245   0.4% |
   XC Correction:                           48.785    48.785   0.2% |
  Calculate atomic Hamiltonians:           376.403   376.403   1.9% ||
  Communicate:                               0.417     0.417   0.0% |
  Poisson:                                   1.375     1.375   0.0% |
  XC 3D grid:                              128.790   128.790   0.6% |
 Orthonormalize:                            61.467     0.003   0.0% |
  calc_s_matrix:                            10.711    10.711   0.1% |
  inverse-cholesky:                          0.701     0.701   0.0% |
  projections:                              33.671    33.671   0.2% |
  rotate_psi_s:                             16.380    16.380   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      85.845    85.845   0.4% |
-------------------------------------------------------------------
Total:                                             19940.446 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:27:35 2023
