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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 12:19:05 2023
Arch:   x86_64
Pid:    99822
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.13 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 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 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:26:02  -234.173478
iter:   2 12:28:27  -217.289201  -1.32  -1.20
iter:   3 12:30:51  -206.412908  -1.35  -1.27
iter:   4 12:33:15  -226.726652  -0.75  -1.34
iter:   5 12:35:39  -193.630338  -1.16  -1.42
iter:   6 12:38:04  -185.712477  -1.98  -1.76
iter:   7 12:40:30  -183.459605  -2.30  -1.82
iter:   8 12:42:55  -183.174482  -2.19  -1.87
iter:   9 12:45:20  -181.676596  -2.36  -1.92
iter:  10 12:47:45  -180.991523  -2.66  -2.02
iter:  11 12:50:08  -180.977489  -3.08  -2.11
iter:  12 12:52:36  -180.880032c -3.11  -2.16
iter:  13 12:55:06  -180.828852c -3.23  -2.25
iter:  14 12:57:29  -180.922660c -3.29  -2.34
iter:  15 12:59:56  -180.777241c -3.48  -2.41
iter:  16 13:02:22  -180.595106c -3.57  -2.46
iter:  17 13:04:47  -180.565911c -3.74  -2.64
iter:  18 13:07:12  -180.534093c -3.99  -2.75
iter:  19 13:09:38  -180.510702c -4.21  -2.85
iter:  20 13:12:02  -180.512134c -4.32  -2.96
iter:  21 13:14:27  -180.518172c -4.60  -2.98
iter:  22 13:16:52  -180.498322c -4.51  -2.98
iter:  23 13:19:17  -180.495178c -4.81  -3.14
iter:  24 13:21:42  -180.497166c -5.14  -3.21
iter:  25 13:24:07  -180.493810c -5.48  -3.21
iter:  26 13:26:35  -180.495225c -5.45  -3.28
iter:  27 13:29:03  -180.497978c -5.20  -3.31
iter:  28 13:31:30  -180.493216c -5.54  -3.31
iter:  29 13:33:56  -180.492780c -5.87  -3.48
iter:  30 13:36:23  -180.493380c -5.89  -3.58
iter:  31 13:38:43  -180.492695c -6.03  -3.63
iter:  32 13:41:11  -180.492700c -6.17  -3.71
iter:  33 13:43:40  -180.492971c -6.09  -3.83
iter:  34 13:46:09  -180.492730c -6.37  -3.77
iter:  35 13:48:38  -180.492413c -6.32  -3.88
iter:  36 13:51:08  -180.492460c -6.46  -4.06c
iter:  37 13:53:40  -180.492282c -6.84  -4.13c
iter:  38 13:56:10  -180.492244c -7.38  -4.15c
iter:  39 13:58:39  -180.492166c -7.41c -4.23c

Converged after 39 iterations.

Dipole moment: (-30.938490, -2.363833, 0.055405) |e|*Ang

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

Kinetic:       -302.919295
Potential:      +37.082576
External:        +0.000000
XC:             +91.526848
Entropy (-ST):   -3.493492
Local:           -4.435549
--------------------------
Free energy:   -182.238912
Extrapolated:  -180.492166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49193    1.41073
  0   470     -0.47597    1.34227
  0   471     -0.47005    1.31589
  0   472     -0.46370    1.28700

  1   469     -0.44786    1.21283
  1   470     -0.42619    1.10733
  1   471     -0.41517    1.05263
  1   472     -0.39504    0.95206


Fermi level: -0.40464

No gap

Forces in eV/Ang:
  0 Pd   -0.06696    0.12796   -0.32785
  1 Pd   -0.08114   -0.03246   -0.08433
  2 Pd    0.16056    0.08597   -0.06136
  3 Pd    0.11184   -0.12890    0.05622
  4 Pd    0.01630   -0.21446   -0.04735
  5 Pd    0.17855   -0.03103    0.05611
  6 Pd   -0.04331   -0.25986   -0.18214
  7 Au    0.34764    0.22002    0.01076
  8 Pd    0.11136   -0.15943   -0.04038
  9 Au    0.74476   -0.32374    0.39120
 10 Pd    0.07315   -0.07700   -0.02663
 11 Pd   -0.03486    0.12605    0.33546
 12 Pd   -0.07625   -0.01690   -0.24949
 13 Pd    0.05860   -0.06106   -0.24345
 14 Pd    0.09459   -0.08812   -0.04573
 15 Au   -0.11713   -0.06771   -0.59544
 16 Pd   -0.15148    0.14400   -0.23663
 17 Pd    0.13307   -0.16892   -0.12485
 18 Au    0.13203   -0.08755   -0.64874
 19 Pd    0.39813   -0.09666    0.24522
 20 Pd    0.22297   -0.12811    0.25796
 21 Au   -0.02245   -0.07506    0.15027
 22 Au    0.15337   -0.04421   -0.15375
 23 Pd    0.38292   -0.06068    0.46356
 24 Pd   -0.01103   -0.14351    0.12168
 25 Pd   -0.06911   -0.04910   -0.03099
 26 Pd    0.12664   -0.07045   -0.19256
 27 Pd    0.13035    0.02072   -0.11557
 28 Pd   -0.00728   -0.01357   -0.08840
 29 Au    0.00826    0.01497    0.41232
 30 Pd   -0.02275   -0.05839   -0.24274
 31 Pd    0.00355   -0.00369    0.12167
 32 Pd   -0.09213   -0.03819   -0.04826
 33 Pd   -0.08417   -0.05474   -0.07497
 34 Pd    0.06943    0.05002   -0.17117
 35 Pd    0.07471    0.25548   -0.07683
 36 Au   -0.24234    0.00752   -0.00617
 37 Au   -0.09771    0.19479   -0.04775
 38 Pd   -0.25567   -0.15316    0.05735
 39 Pd   -0.09900   -0.02467    0.26768
 40 Pd   -0.22626    0.04168   -0.04132
 41 Pd   -0.08543   -0.07547    0.24800
 42 Au   -0.37304   -0.38977   -0.42420
 43 Au    0.30807   -0.00869    0.82362
 44 Pd   -0.04867   -0.18778    0.13485
 45 Au   -0.36617    0.06275    0.66021
 46 Pd   -0.12251   -0.11638   -0.08268
 47 Pd    0.06123   -0.01937   -0.04626
 48 Pd    0.13947    0.00599    0.09752
 49 Pd   -0.13005   -0.01879    0.07071
 50 Pd   -0.08062    0.15655    0.08105
 51 Pd   -0.38249    0.11382   -0.09277
 52 Pd   -0.39825    0.12555   -0.09904
 53 Pd   -0.00770    0.01957    0.02879
 54 Pd    0.08613    0.15402    0.08258
 55 Pd   -0.30096    0.30320   -0.23313
 56 Pd   -0.11950    0.12521   -0.04621
 57 Au   -0.01856    0.62707    0.04664
 58 Pd    0.00139    0.07403    0.30716
 59 Pd   -0.15104    0.00209   -0.12062
 60 Pd    0.12569    0.19589   -0.05196
 61 Pd   -0.00757    0.01851   -0.09968
 62 Pd   -0.06588    0.27351    0.08952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695576    0.012796    9.967215    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112922    2.454127    9.991567    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555857    0.008597    9.993864    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969749    2.444482   10.005622    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378959    3.255050   12.312097    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976420    0.816021   12.322443    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535470    3.250510   12.298619    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.155800    0.841126   12.317909    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550936    1.622305   14.629628    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.033041    4.063246   14.672785    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384644    1.630549   14.631002    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792608    4.108225   14.667211    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207234    4.913055   16.925548    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801954    2.451266   16.926153    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.968024    2.448560   16.945925    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.528088    4.907973    9.940456    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.943417    7.386516    9.976337    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.390637    4.897852    9.987515    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.809296    7.363361    9.935126    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.254672    8.181575   12.341355    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.818391    5.721057   12.342629    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.375085    8.183734   12.331860    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.973902    5.729447   12.301457    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.415622    6.546924   14.680021    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.794991    8.996014   14.645833    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.207948    6.548082   14.630566    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.646286    9.003320   14.614409    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.390364    0.002072   16.938940    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.632895    7.370759   16.941658    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.540627    0.001497   16.991730    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.793819    7.366277   16.926223    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377684   -0.000369   10.012167    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.786881    2.453553    9.995174    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.856326   -0.005474    9.992503    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.290451    2.462374    9.982883    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.709743    3.302044   12.309149    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.259273    0.819876   12.316215    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.205087    3.295975   12.312057    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.770527    0.803808   12.322568    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204959    1.635781   14.660433    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.610996    4.099788   14.629533    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.693729    1.630701   14.658465    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.083732    4.056643   14.591245    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.570607    4.913875   17.032860    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.116169    2.438594   16.963983    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.665655    4.921019   17.016518    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.271256    2.445734   16.942229    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220981    4.912807    9.995374    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.647570    7.372716   10.009752    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.689267    4.912865   10.007071    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.112974    7.387771   10.008105    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.501552    8.202622   12.307556    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.081211    5.746423   12.306928    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051617    8.193197   12.319711    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.642236    5.749270   12.325091    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.022291    6.583312   14.610352    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.459201    9.022885   14.629044    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.537944    6.615699   14.638329    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958704    9.017767   14.664381    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.687168    0.000209   16.938435    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.971134    7.391705   16.945302    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863986    0.001851   16.940530    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114448    7.399467   16.959450    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:02:38  -191.752274  -1.31
iter:   2 14:05:11  -189.362599  -1.64  -1.82
iter:   3 14:07:40  -190.660947  -1.93  -1.87
iter:   4 14:10:10  -182.124993  -2.42  -1.83
iter:   5 14:12:39  -181.373696  -2.95  -2.27
iter:   6 14:15:05  -181.105460  -3.16  -2.41
iter:   7 14:17:35  -180.994331c -3.21  -2.56
iter:   8 14:20:06  -180.918388c -3.71  -2.65
iter:   9 14:22:38  -180.912225c -3.84  -2.84
iter:  10 14:25:10  -180.904972c -4.53  -2.93
iter:  11 14:27:41  -180.895018c -4.67  -2.97
iter:  12 14:30:11  -180.893237c -4.71  -3.08
iter:  13 14:32:40  -180.892745c -4.65  -3.16
iter:  14 14:35:12  -180.891053c -5.07  -3.23
iter:  15 14:37:43  -180.890951c -5.33  -3.31
iter:  16 14:40:16  -180.891069c -5.39  -3.37
iter:  17 14:42:46  -180.889547c -5.35  -3.36
iter:  18 14:45:15  -180.888707c -5.67  -3.48
iter:  19 14:47:45  -180.887845c -5.84  -3.61
iter:  20 14:50:17  -180.888174c -5.99  -3.69
iter:  21 14:52:51  -180.887675c -5.80  -3.66
iter:  22 14:55:24  -180.887995c -5.84  -3.82
iter:  23 14:57:58  -180.887320c -6.15  -3.71
iter:  24 15:00:31  -180.887384c -6.57  -4.00
iter:  25 15:03:02  -180.887332c -6.97  -4.06c
iter:  26 15:05:35  -180.887452c -6.96  -4.09c
iter:  27 15:08:10  -180.887502c -6.97  -4.13c
iter:  28 15:10:43  -180.887573c -7.00  -4.22c
iter:  29 15:13:17  -180.887603c -7.10  -4.12c
iter:  30 15:15:50  -180.887629c -7.44c -4.26c

Converged after 30 iterations.

Dipole moment: (-29.185968, -3.508632, 0.055192) |e|*Ang

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

Kinetic:       -315.957817
Potential:      +47.643550
External:        +0.000000
XC:             +93.593275
Entropy (-ST):   -3.497614
Local:           -4.417830
--------------------------
Free energy:   -182.636435
Extrapolated:  -180.887629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49653    1.39784
  0   470     -0.47938    1.32331
  0   471     -0.47753    1.31501
  0   472     -0.47374    1.29785

  1   469     -0.45683    1.21901
  1   470     -0.43704    1.12302
  1   471     -0.41966    1.03676
  1   472     -0.40684    0.97267


Fermi level: -0.41231

No gap

Forces in eV/Ang:
  0 Pd    0.00221    0.02797   -0.06054
  1 Pd   -0.05832   -0.02532   -0.12152
  2 Pd    0.06576   -0.00936    0.00469
  3 Pd    0.03916   -0.05932    0.00786
  4 Pd    0.00564   -0.06179    0.00246
  5 Pd    0.10817   -0.04815    0.02873
  6 Pd    0.15072    0.14626   -0.08928
  7 Au   -0.09074   -0.13560   -0.00774
  8 Pd    0.08393   -0.10711    0.09251
  9 Au   -0.10527    0.18770    0.18886
 10 Pd    0.08488   -0.12394   -0.02869
 11 Pd    0.09520    0.00409    0.15275
 12 Pd   -0.09359    0.00386   -0.11281
 13 Pd   -0.00356   -0.02832   -0.09637
 14 Pd    0.03431   -0.12293    0.04669
 15 Au   -0.03944   -0.00659   -0.26713
 16 Pd   -0.03801    0.06242   -0.08478
 17 Pd    0.06877   -0.06109   -0.03564
 18 Au    0.02765    0.01592   -0.19801
 19 Pd    0.01925   -0.02367   -0.01165
 20 Pd    0.04396    0.05865    0.02923
 21 Au    0.08963    0.03262   -0.07771
 22 Au   -0.09352   -0.11532    0.03823
 23 Pd    0.02808   -0.10023    0.16598
 24 Pd    0.07407    0.02170    0.02725
 25 Pd    0.02357   -0.00297    0.00295
 26 Pd   -0.03429    0.05401    0.05793
 27 Pd    0.02061    0.00838   -0.09172
 28 Pd   -0.03385    0.04838   -0.08929
 29 Au    0.03578   -0.03789    0.19482
 30 Pd    0.04280   -0.01444   -0.04245
 31 Pd    0.00588   -0.01321    0.04867
 32 Pd    0.00820   -0.06079   -0.02454
 33 Pd   -0.05318    0.02936   -0.07248
 34 Pd    0.00528    0.01193   -0.06816
 35 Pd   -0.14986   -0.02913   -0.14655
 36 Au    0.00796    0.05136    0.01705
 37 Au   -0.01713   -0.05124    0.00059
 38 Pd   -0.05301    0.01607    0.02119
 39 Pd   -0.05630    0.02589   -0.04542
 40 Pd   -0.08178    0.03981    0.01566
 41 Pd   -0.07850   -0.11697   -0.00456
 42 Au    0.17337    0.18273    0.22492
 43 Au   -0.03745    0.01793    0.12886
 44 Pd   -0.01179    0.03515    0.02719
 45 Au    0.05775    0.00667    0.19222
 46 Pd   -0.05850   -0.02380   -0.01331
 47 Pd    0.04679    0.00263   -0.02687
 48 Pd    0.06320    0.01180    0.05703
 49 Pd   -0.08100    0.00679   -0.02356
 50 Pd   -0.05510    0.04662   -0.00286
 51 Pd   -0.09218    0.01111   -0.05840
 52 Pd    0.04920    0.05493   -0.05126
 53 Pd   -0.00157    0.05182   -0.03746
 54 Pd   -0.02802    0.04319    0.01012
 55 Pd   -0.04191   -0.02852    0.06047
 56 Pd   -0.08306    0.13441   -0.02579
 57 Au    0.00106   -0.27324    0.05368
 58 Pd    0.04176    0.10560   -0.00684
 59 Pd   -0.02982    0.00269    0.01406
 60 Pd    0.04031    0.08679    0.05826
 61 Pd   -0.02944   -0.01002    0.00492
 62 Pd   -0.04670    0.04281    0.02136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694726    0.017921    9.955296    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.105261    2.450845    9.976984    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565619    0.008979    9.993375    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975827    2.435935   10.007392    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379838    3.244840   12.311594    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.991086    0.810282   12.326480    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551149    3.262179   12.285948    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151596    0.829968   12.317243    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.561873    1.608066   14.639027    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.033723    4.078380   14.699685    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395062    1.615822   14.627450    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802389    4.110722   14.689278    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.195818    4.913199   16.909223    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802522    2.447193   16.911714    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.973294    2.433762   16.950257    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.521893    4.906155    9.901722    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.936818    7.395647    9.963268    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.400279    4.888461    9.981608    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.814452    7.363666    9.903038    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.263246    8.177428   12.344081    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.826800    5.725346   12.350006    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.384463    8.186059   12.325859    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.966233    5.716191   12.303111    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.424908    6.535040   14.705612    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.802864    8.996036   14.650777    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.209385    6.546959   14.630382    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.644620    9.008043   14.617571    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.394728    0.003320   16.927088    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.629096    7.375797   16.930513    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.544651   -0.002378   17.019622    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798102    7.363757   16.917657    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378381   -0.001865   10.019439    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.786273    2.446322    9.991720    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.849175   -0.003174    9.983403    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292155    2.464485    9.972686    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.694669    3.303036   12.291967    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.256193    0.825581   12.317968    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.201635    3.293576   12.311344    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.760602    0.803061   12.325805    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.197227    1.638194   14.659854    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.598423    4.104795   14.630562    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.683805    1.616756   14.662008    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.096505    4.070161   14.608790    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.571552    4.915682   17.060278    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.114095    2.439358   16.969134    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.665971    4.922765   17.048164    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.262901    2.441252   16.939436    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.227064    4.912777    9.991700    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.656710    7.374096   10.017540    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.678345    4.913298   10.005661    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.105672    7.395387   10.009113    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.485304    8.205684   12.299697    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.080076    5.754438   12.299743    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051321    8.199148   12.316107    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.640592    5.756472   12.327536    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.012835    6.585148   14.613131    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.448226    9.039536   14.625487    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.537758    6.596205   14.644924    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.963266    9.030452   14.668638    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.681468    0.000535   16.938000    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.977563    7.404329   16.950789    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860663    0.001064   16.939441    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.108300    7.408573   16.963229    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:19:30  -184.104085  -2.02
iter:   2 15:22:04  -191.415666  -1.92  -2.08
iter:   3 15:24:36  -182.201556  -2.35  -1.85
iter:   4 15:27:08  -181.187847  -3.17  -2.29
iter:   5 15:29:37  -181.020199  -3.61  -2.63
iter:   6 15:32:10  -180.978107c -4.15  -2.81
iter:   7 15:34:43  -180.963248c -4.31  -2.98
iter:   8 15:37:15  -180.957604c -4.32  -3.10
iter:   9 15:39:47  -180.955280c -4.63  -3.22
iter:  10 15:42:18  -180.954542c -5.21  -3.32
iter:  11 15:44:51  -180.952780c -5.45  -3.35
iter:  12 15:47:20  -180.952826c -5.43  -3.48
iter:  13 15:49:52  -180.951543c -5.42  -3.53
iter:  14 15:52:24  -180.951804c -5.96  -3.67
iter:  15 15:54:51  -180.951609c -6.13  -3.75
iter:  16 15:57:18  -180.951762c -6.13  -3.76
iter:  17 15:59:46  -180.951179c -6.19  -3.71
iter:  18 16:02:18  -180.951107c -6.39  -3.91
iter:  19 16:04:50  -180.950810c -6.46  -3.94
iter:  20 16:07:21  -180.950996c -6.51  -4.08c
iter:  21 16:09:51  -180.950867c -6.76  -4.13c
iter:  22 16:12:21  -180.950929c -6.55  -4.16c
iter:  23 16:14:49  -180.950832c -7.07  -4.07c
iter:  24 16:17:19  -180.950854c -7.47c -4.34c

Converged after 24 iterations.

Dipole moment: (-27.649981, -3.353760, 0.056828) |e|*Ang

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

Kinetic:       -320.941500
Potential:      +51.766036
External:        +0.000000
XC:             +94.460945
Entropy (-ST):   -3.495870
Local:           -4.488399
--------------------------
Free energy:   -182.698789
Extrapolated:  -180.950854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49729    1.38498
  0   470     -0.48508    1.33177
  0   471     -0.48162    1.31633
  0   472     -0.47682    1.29456

  1   469     -0.45973    1.21470
  1   470     -0.44274    1.13238
  1   471     -0.42120    1.02545
  1   472     -0.40945    0.96668


Fermi level: -0.41611

No gap

Forces in eV/Ang:
  0 Pd    0.00104   -0.00668   -0.01486
  1 Pd   -0.00260   -0.02600   -0.05533
  2 Pd    0.01815   -0.02000    0.01996
  3 Pd   -0.00121   -0.02088   -0.02650
  4 Pd    0.01471    0.05135    0.09610
  5 Pd   -0.07055   -0.00249    0.02622
  6 Pd   -0.01909    0.03273   -0.00194
  7 Au    0.00835    0.03946   -0.01722
  8 Pd    0.00941    0.02928    0.02993
  9 Au   -0.04562    0.00357    0.10212
 10 Pd   -0.03977    0.09876   -0.02332
 11 Pd   -0.05567   -0.04023   -0.02550
 12 Pd   -0.01276    0.01956    0.03411
 13 Pd   -0.03128   -0.02594    0.01974
 14 Pd    0.01172   -0.06888    0.05074
 15 Au   -0.00017    0.01895   -0.14431
 16 Pd    0.00282   -0.00431    0.00772
 17 Pd    0.02030    0.00026    0.02232
 18 Au   -0.00372    0.01855   -0.07397
 19 Pd   -0.06012    0.01400   -0.06741
 20 Pd   -0.07157    0.04742   -0.04378
 21 Au   -0.02627   -0.08803   -0.07113
 22 Au    0.00700    0.03325   -0.03904
 23 Pd   -0.07066   -0.01917    0.00121
 24 Pd    0.05543    0.01866    0.01563
 25 Pd    0.03082    0.05112   -0.02351
 26 Pd   -0.07134    0.01444    0.06844
 27 Pd   -0.00827   -0.00842    0.00292
 28 Pd   -0.01090    0.01081   -0.02605
 29 Au   -0.01842   -0.02109    0.13940
 30 Pd    0.04320    0.01804    0.05638
 31 Pd    0.00691   -0.00439   -0.03734
 32 Pd    0.04346   -0.04374   -0.02939
 33 Pd   -0.01068    0.05458   -0.04240
 34 Pd   -0.04205   -0.02416   -0.06914
 35 Pd    0.03643   -0.02028    0.03883
 36 Au   -0.00905   -0.03582   -0.05597
 37 Au   -0.05057   -0.02322   -0.01617
 38 Pd    0.08984    0.04888   -0.04084
 39 Pd    0.00583    0.02211   -0.10294
 40 Pd    0.12919   -0.01092    0.01837
 41 Pd    0.04417    0.08546   -0.05443
 42 Au    0.01224   -0.00476    0.06821
 43 Au   -0.04352    0.02489    0.10881
 44 Pd   -0.00664    0.03024   -0.00332
 45 Au    0.02029   -0.00473    0.08431
 46 Pd   -0.01640    0.02874    0.00439
 47 Pd    0.00696    0.00589   -0.01455
 48 Pd    0.00425    0.01109   -0.00358
 49 Pd   -0.02140    0.02474   -0.05605
 50 Pd   -0.01312   -0.01027   -0.06570
 51 Pd    0.08308   -0.01998    0.03503
 52 Pd    0.06413   -0.03762   -0.02953
 53 Pd   -0.00981   -0.00604    0.03114
 54 Pd   -0.00954   -0.01839    0.00083
 55 Pd    0.05897   -0.05661    0.07611
 56 Pd    0.06212   -0.09771   -0.03019
 57 Au    0.00276   -0.01726    0.05222
 58 Pd   -0.03680   -0.08511   -0.10818
 59 Pd    0.03505    0.01417    0.06699
 60 Pd   -0.02250    0.03162    0.04730
 61 Pd   -0.02529   -0.01874    0.03139
 62 Pd   -0.00976   -0.00836   -0.02037

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694474    0.018888    9.949769    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102682    2.447107    9.966865    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.570583    0.007124    9.995241    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.977614    2.431082   10.005185    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381674    3.247018   12.321550    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.988062    0.808347   12.330496    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553458    3.268454   12.281845    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151934    0.831414   12.315251    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.566151    1.606871   14.644768    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.030442    4.082423   14.718789    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.393912    1.622004   14.623930    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799178    4.107391   14.693397    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.191116    4.915281   16.907790    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799474    2.443187   16.909298    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.976191    2.422139   16.956769    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.519918    4.907527    9.874444    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.934984    7.398022    9.959976    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.405386    4.885538    9.982083    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.815750    7.365558    9.884987    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.260016    8.177567   12.338152    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.821989    5.731344   12.347914    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.384276    8.177246   12.316907    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.965098    5.715904   12.299157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.420734    6.529554   14.713786    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.810932    8.997758   14.654046    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.212928    6.551971   14.627783    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.636823    9.010774   14.625361    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.395317    0.002816   16.923852    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.626859    7.378335   16.924456    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.543847   -0.005676   17.042994    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803842    7.364853   16.920778    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379316   -0.002757   10.017750    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.790538    2.439583    9.987546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.845877    0.003157    9.976213    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.288304    2.462610    9.962178    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.694425    3.301634   12.291108    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.253924    0.823404   12.312519    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.195126    3.290797   12.309343    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.766863    0.807752   12.322492    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.195489    1.641170   14.649272    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.608163    4.105122   14.632723    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.685537    1.621752   14.657690    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.100713    4.072747   14.620177    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.567769    4.918812   17.081027    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.112719    2.442433   16.970477    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.667540    4.922870   17.067207    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.258589    2.442824   16.938963    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.229625    4.913357    9.989040    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.659987    7.375671   10.019530    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.672767    4.916007    9.999455    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.102080    7.396727   10.002583    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.488839    8.204636   12.301029    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.085824    5.752936   12.294411    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050184    8.200218   12.318447    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639276    5.756831   12.328462    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.015874    6.580221   14.621552    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.451503    9.034093   14.621203    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.537964    6.590039   14.652398    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960653    9.025137   14.658933    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.683303    0.002132   16.944755    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.977218    7.411590   16.957251    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.857034   -0.001110   16.942279    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.105415    7.410749   16.962298    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:21:01  -181.393085  -2.72
iter:   2 16:23:47  -182.129931  -2.88  -2.51
iter:   3 16:26:22  -181.437590  -3.11  -2.29
iter:   4 16:28:58  -180.994101  -3.96  -2.47
iter:   5 16:31:34  -180.987395c -4.65  -3.15
iter:   6 16:34:11  -180.984457c -4.87  -3.25
iter:   7 16:36:48  -180.982363c -5.07  -3.35
iter:   8 16:39:24  -180.981155c -5.17  -3.47
iter:   9 16:41:59  -180.981338c -5.76  -3.61
iter:  10 16:44:33  -180.981484c -5.80  -3.67
iter:  11 16:47:07  -180.980687c -5.78  -3.63
iter:  12 16:49:40  -180.980684c -6.17  -3.82
iter:  13 16:52:16  -180.980257c -6.30  -3.95
iter:  14 16:54:52  -180.980175c -6.70  -4.09c
iter:  15 16:57:29  -180.980256c -6.85  -4.15c
iter:  16 17:00:04  -180.980002c -6.88  -4.20c
iter:  17 17:02:39  -180.979982c -6.92  -4.28c
iter:  18 17:05:14  -180.980004c -7.17  -4.34c
iter:  19 17:07:48  -180.979950c -7.58c -4.54c

Converged after 19 iterations.

Dipole moment: (-29.291624, -3.449308, 0.057176) |e|*Ang

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

Kinetic:       -325.194267
Potential:      +55.261715
External:        +0.000000
XC:             +95.214359
Entropy (-ST):   -3.489478
Local:           -4.517018
--------------------------
Free energy:   -182.724689
Extrapolated:  -180.979950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49943    1.38125
  0   470     -0.48818    1.33219
  0   471     -0.48508    1.31832
  0   472     -0.47918    1.29157

  1   469     -0.46140    1.20827
  1   470     -0.44595    1.13334
  1   471     -0.42334    1.02110
  1   472     -0.41126    0.96069


Fermi level: -0.41912

No gap

Forces in eV/Ang:
  0 Pd    0.00304   -0.01923    0.00323
  1 Pd    0.01420    0.00520   -0.00682
  2 Pd   -0.01385   -0.01002    0.00661
  3 Pd   -0.00537    0.02303    0.00664
  4 Pd   -0.04072    0.06369    0.04132
  5 Pd   -0.04170    0.02751    0.01376
  6 Pd   -0.04572    0.01107    0.00204
  7 Au   -0.01305    0.03996   -0.00371
  8 Pd   -0.03547    0.05369    0.02238
  9 Au   -0.04935   -0.00944    0.04629
 10 Pd   -0.04010    0.04104   -0.01180
 11 Pd   -0.01540    0.01575   -0.06284
 12 Pd    0.02224    0.01159    0.03164
 13 Pd   -0.00667   -0.02492    0.03144
 14 Pd   -0.02655   -0.02597    0.05714
 15 Au    0.01549   -0.00017   -0.05201
 16 Pd    0.00210   -0.01896    0.00383
 17 Pd   -0.00596    0.00443    0.03247
 18 Au   -0.01159    0.00411   -0.03838
 19 Pd   -0.06625    0.01277   -0.04435
 20 Pd   -0.03359    0.00337   -0.03629
 21 Au    0.00448   -0.00492   -0.01943
 22 Au   -0.01863   -0.00416   -0.03019
 23 Pd   -0.03530    0.03706   -0.03260
 24 Pd   -0.03860    0.01952   -0.00020
 25 Pd   -0.01089   -0.01097   -0.03491
 26 Pd   -0.00757    0.00468    0.02816
 27 Pd   -0.01221   -0.01771    0.00484
 28 Pd    0.01292   -0.01774    0.01664
 29 Au   -0.03374    0.01566    0.08043
 30 Pd    0.00574    0.02097    0.04425
 31 Pd    0.00471   -0.00024   -0.02198
 32 Pd    0.00471    0.00868   -0.02105
 33 Pd    0.01532   -0.00175   -0.02842
 34 Pd   -0.01519   -0.00675   -0.02794
 35 Pd    0.05266    0.00060    0.02537
 36 Au    0.05571   -0.03160   -0.05939
 37 Au    0.02257    0.05626   -0.01891
 38 Pd    0.02107   -0.00763   -0.03560
 39 Pd    0.04296   -0.01328   -0.02885
 40 Pd    0.07316    0.00089    0.00816
 41 Pd    0.03821    0.03063   -0.03135
 42 Au    0.00835   -0.02263   -0.00164
 43 Au   -0.02731    0.00943    0.08794
 44 Pd    0.00314    0.00126    0.00097
 45 Au   -0.01747   -0.00120    0.04763
 46 Pd   -0.00516    0.01883   -0.01841
 47 Pd   -0.01707    0.00572    0.00877
 48 Pd   -0.02134    0.00070   -0.01447
 49 Pd    0.01650   -0.00336   -0.02182
 50 Pd    0.02362   -0.01623   -0.03060
 51 Pd    0.05472   -0.03957   -0.00245
 52 Pd    0.03957   -0.04936   -0.01950
 53 Pd    0.00956   -0.01979    0.04982
 54 Pd    0.00707   -0.04656    0.00787
 55 Pd    0.05828   -0.04146    0.01593
 56 Pd    0.02960   -0.06241   -0.02163
 57 Au    0.01418   -0.00185    0.02152
 58 Pd    0.02193   -0.04917   -0.04006
 59 Pd    0.01512    0.02052   -0.00252
 60 Pd   -0.02402    0.02103    0.02519
 61 Pd    0.00856    0.00538   -0.02165
 62 Pd   -0.00099   -0.01952    0.00297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694771    0.017051    9.946633    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102712    2.446041    9.959869    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571727    0.004919    9.996891    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978337    2.431532   10.005631    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376314    3.255941   12.331324    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.982934    0.810884   12.334628    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550034    3.274586   12.278765    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.149025    0.835882   12.313855    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.564031    1.612348   14.651811    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.021156    4.085299   14.736694    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389101    1.628050   14.620325    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797362    4.108859   14.688706    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.190969    4.917819   16.909598    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797408    2.437375   16.911032    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.973998    2.411681   16.968498    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.520640    4.907761    9.850991    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.933704    7.397379    9.957447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.407782    4.883772    9.986303    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.815186    7.366998    9.868060    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.249867    8.178957   12.329530    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.816358    5.734850   12.342643    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.386467    8.173807   12.309610    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.960445    5.713016   12.293616    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.415053    6.531269   14.715567    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.809318    9.001475   14.655883    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.212865    6.551977   14.621582    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632476    9.013318   14.633132    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.394276    0.000147   16.921573    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.627383    7.377419   16.923036    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.539124   -0.005154   17.067726    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.807502    7.368054   16.927407    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380475   -0.003358   10.014908    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.792774    2.437315    9.982347    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.845906    0.005602    9.967910    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284842    2.461217    9.952674    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699705    3.301122   12.291854    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.261261    0.818793   12.301896    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.195727    3.297693   12.305702    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.770905    0.808317   12.316409    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.200169    1.640659   14.640748    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.620846    4.106162   14.634944    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.690366    1.625929   14.651740    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.105994    4.072909   14.627369    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.562126    4.921668   17.105448    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.112405    2.444048   16.971821    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.665898    4.922951   17.085801    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.255002    2.445607   16.935636    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.228914    4.914444    9.988848    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.659314    7.376565   10.019252    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.671578    4.916562    9.993627    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.103229    7.395861    9.995705    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.496064    8.198678   12.299927    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.094084    5.746147   12.288463    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051178    8.198583   12.326179    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639509    5.750968   12.330302    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.024503    6.572184   14.627680    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.455447    9.025356   14.615858    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.540168    6.583658   14.659376    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.963784    9.017838   14.649792    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.685453    0.005855   16.946850    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.974405    7.419263   16.964337    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.856481   -0.001227   16.939950    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.103277    7.409812   16.962947    ( 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 17:11:29  -181.480010  -2.66
iter:   2 17:14:02  -181.805846  -2.82  -2.46
iter:   3 17:16:38  -181.763942c -3.11  -2.40
iter:   4 17:19:21  -181.008813  -3.77  -2.35
iter:   5 17:21:49  -181.004830  -4.65  -3.15
iter:   6 17:24:17  -181.001232c -4.78  -3.22
iter:   7 17:26:48  -180.998849c -4.97  -3.33
iter:   8 17:29:18  -180.998754c -5.20  -3.49
iter:   9 17:31:47  -180.998573c -5.82  -3.59
iter:  10 17:34:16  -180.999308c -5.77  -3.59
iter:  11 17:36:44  -180.998128c -5.82  -3.55
iter:  12 17:39:14  -180.997657c -6.10  -3.74
iter:  13 17:41:43  -180.997510c -6.22  -3.85
iter:  14 17:44:13  -180.997454c -6.44  -3.87
iter:  15 17:46:43  -180.997400c -6.40  -3.95
iter:  16 17:49:14  -180.997406c -6.49  -3.98
iter:  17 17:51:44  -180.997225c -6.65  -3.90
iter:  18 17:54:12  -180.997091c -6.74  -4.21c
iter:  19 17:56:43  -180.997088c -7.19  -4.32c
iter:  20 17:59:13  -180.997084c -7.26  -4.37c
iter:  21 18:01:43  -180.997069c -7.23  -4.48c
iter:  22 18:04:12  -180.997075c -7.57c -4.53c

Converged after 22 iterations.

Dipole moment: (-31.433372, -3.530163, 0.053732) |e|*Ang

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

Kinetic:       -328.923216
Potential:      +58.318662
External:        +0.000000
XC:             +95.880196
Entropy (-ST):   -3.484104
Local:           -4.530666
--------------------------
Free energy:   -182.739127
Extrapolated:  -180.997075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50231    1.38176
  0   470     -0.49073    1.33123
  0   471     -0.48850    1.32127
  0   472     -0.48184    1.29110

  1   469     -0.46301    1.20276
  1   470     -0.44748    1.12730
  1   471     -0.42515    1.01631
  1   472     -0.41302    0.95568


Fermi level: -0.42188

No gap

Forces in eV/Ang:
  0 Pd    0.00993   -0.01382   -0.02267
  1 Pd    0.01151    0.01426    0.00348
  2 Pd   -0.01685    0.00789   -0.00124
  3 Pd    0.00018    0.02288    0.02302
  4 Pd   -0.01552    0.00732    0.00469
  5 Pd   -0.00946    0.01417    0.00283
  6 Pd   -0.03224   -0.02149   -0.00121
  7 Au    0.03079    0.02363   -0.00128
  8 Pd   -0.03049    0.00688    0.02165
  9 Au    0.00928   -0.01016    0.03363
 10 Pd    0.00590   -0.00444    0.01775
 11 Pd    0.00302    0.01245   -0.02319
 12 Pd    0.01539   -0.00063   -0.00250
 13 Pd    0.00296   -0.01147   -0.00955
 14 Pd   -0.02503    0.00954    0.04910
 15 Au    0.01258   -0.01051   -0.01104
 16 Pd    0.00700   -0.02116   -0.01513
 17 Pd   -0.01522    0.00479    0.00554
 18 Au   -0.01526   -0.00911   -0.01731
 19 Pd    0.00220    0.00504    0.00651
 20 Pd   -0.01258    0.00194   -0.02038
 21 Au    0.00748   -0.00626   -0.00673
 22 Au   -0.00810    0.01346    0.00512
 23 Pd    0.00599    0.03359   -0.02390
 24 Pd   -0.01516    0.00489    0.01225
 25 Pd   -0.01629   -0.00514   -0.00784
 26 Pd   -0.00858   -0.01669   -0.00228
 27 Pd   -0.01110   -0.01595   -0.00323
 28 Pd    0.00006   -0.00804    0.02240
 29 Au   -0.01654    0.00021    0.01531
 30 Pd   -0.00945    0.01592    0.00454
 31 Pd   -0.00311   -0.00504    0.01215
 32 Pd   -0.01678    0.02630    0.01144
 33 Pd    0.01432   -0.02686   -0.01276
 34 Pd    0.00640    0.00670    0.00057
 35 Pd    0.02032    0.00902   -0.00932
 36 Au   -0.01086    0.02174   -0.02900
 37 Au    0.03093   -0.01663   -0.00355
 38 Pd    0.00145    0.00141   -0.01338
 39 Pd    0.02166   -0.01655   -0.01741
 40 Pd    0.00290    0.00031    0.01636
 41 Pd    0.00064   -0.00353    0.00337
 42 Au   -0.00776   -0.00597   -0.00197
 43 Au   -0.01332   -0.00125    0.06126
 44 Pd   -0.00766    0.00121    0.02933
 45 Au   -0.01529   -0.00878    0.01987
 46 Pd    0.00373    0.00770   -0.01983
 47 Pd   -0.01288    0.01126   -0.00707
 48 Pd   -0.00769   -0.00671    0.00708
 49 Pd    0.02243   -0.01166   -0.00242
 50 Pd    0.01323   -0.00960    0.00544
 51 Pd    0.01220   -0.02036   -0.02458
 52 Pd   -0.00758   -0.01311   -0.01195
 53 Pd   -0.01249   -0.03093    0.00686
 54 Pd    0.03488    0.01546   -0.00199
 55 Pd    0.01328   -0.01218   -0.01018
 56 Pd    0.00704    0.00525    0.00024
 57 Au    0.01761    0.01005    0.01010
 58 Pd    0.01928    0.00094    0.01062
 59 Pd   -0.01123    0.01913   -0.02593
 60 Pd   -0.01513    0.00805    0.01534
 61 Pd    0.01380    0.01191   -0.05047
 62 Pd    0.00709   -0.01297    0.02440

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.696106    0.015039    9.941983    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.103641    2.446997    9.956739    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.570755    0.005086    9.997427    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978915    2.433705   10.008411    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373285    3.259192   12.335765    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980379    0.812889   12.336672    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545907    3.274767   12.276980    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151966    0.839721   12.313034    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560475    1.614049   14.657481    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.019134    4.085980   14.748759    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388809    1.629419   14.621130    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797185    4.110339   14.685650    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.191924    4.918673   16.909151    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796825    2.433809   16.909573    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.970758    2.408267   16.978803    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.522033    4.906647    9.839064    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.933919    7.395032    9.954142    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.407362    4.883349    9.988010    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.813344    7.366516    9.858495    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.247217    8.179897   12.327333    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.812789    5.737044   12.338490    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.388257    8.171017   12.305377    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.957750    5.713607   12.292512    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.413880    6.534888   14.714611    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.808393    9.003359   14.658460    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211352    6.552034   14.618697    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.629046    9.012380   14.636088    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.392728   -0.002608   16.919830    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.627080    7.376695   16.924406    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.535846   -0.005610   17.079727    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.808157    7.371005   16.929947    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380511   -0.004329   10.015691    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.791811    2.438975    9.981873    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.847111    0.003757    9.962958    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284276    2.461506    9.948700    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.703043    3.301818   12.290206    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.261388    0.820337   12.294837    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.198881    3.296623   12.304077    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.772831    0.809391   12.312787    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.203672    1.638922   14.634698    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.625465    4.106637   14.637968    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.691615    1.626814   14.650049    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.107550    4.073249   14.631363    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.558309    4.922720   17.122630    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.111108    2.445193   16.976202    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.664008    4.921867   17.096223    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.253799    2.447440   16.932163    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.227602    4.916258    9.987418    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.658832    7.376185   10.020570    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.673113    4.915610    9.990906    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.104517    7.394744    9.993765    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.499644    8.194468   12.296488    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.096181    5.742756   12.284536    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.049642    8.194527   12.329153    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.643764    5.751711   12.330652    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.028657    6.567797   14.629322    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.457515    9.023570   14.613883    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.543013    6.581457   14.663640    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966805    9.015771   14.647463    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.684712    0.009470   16.945057    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.971840    7.423495   16.969188    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.857502   -0.000071   16.933311    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.103099    7.408333   16.966180    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:07:50  -181.547604  -3.11
iter:   2 18:10:19  -187.286946  -2.44  -2.43
iter:   3 18:12:47  -181.159980  -2.88  -1.95
iter:   4 18:15:14  -181.010132  -3.71  -2.79
iter:   5 18:17:42  -181.005399c -4.48  -3.31
iter:   6 18:20:04  -181.003052c -5.15  -3.44
iter:   7 18:22:30  -181.002030c -5.40  -3.52
iter:   8 18:24:57  -181.001445c -5.51  -3.69
iter:   9 18:27:24  -181.001288c -6.06  -3.80
iter:  10 18:29:49  -181.001156c -6.40  -3.86
iter:  11 18:32:15  -181.001161c -6.12  -3.96
iter:  12 18:34:41  -181.000934c -6.52  -4.14c
iter:  13 18:37:06  -181.000943c -6.81  -4.24c
iter:  14 18:39:32  -181.000950c -7.20  -4.27c
iter:  15 18:41:58  -181.000878c -7.25  -4.34c
iter:  16 18:44:25  -181.000812c -7.31  -4.26c
iter:  17 18:46:52  -181.000743c -7.29  -4.47c
iter:  18 18:49:20  -181.000726c -7.58c -4.58c

Converged after 18 iterations.

Dipole moment: (-32.016668, -3.266471, 0.054268) |e|*Ang

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

Kinetic:       -330.813190
Potential:      +59.868804
External:        +0.000000
XC:             +96.220705
Entropy (-ST):   -3.482699
Local:           -4.535696
--------------------------
Free energy:   -182.742076
Extrapolated:  -181.000726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50393    1.38378
  0   470     -0.49150    1.32956
  0   471     -0.48986    1.32225
  0   472     -0.48299    1.29111

  1   469     -0.46384    1.20124
  1   470     -0.44830    1.12565
  1   471     -0.42589    1.01430
  1   472     -0.41391    0.95440


Fermi level: -0.42303

No gap

Forces in eV/Ang:
  0 Pd    0.01096   -0.00258   -0.00677
  1 Pd    0.00702    0.00816    0.00290
  2 Pd   -0.00681    0.00649   -0.00706
  3 Pd    0.00391    0.00734    0.02016
  4 Pd   -0.00054   -0.01034    0.00164
  5 Pd    0.02792   -0.00328    0.00811
  6 Pd    0.00579   -0.00088    0.01927
  7 Au   -0.00894   -0.01963    0.00305
  8 Pd    0.00009   -0.00761    0.01917
  9 Au    0.02409   -0.01050    0.01228
 10 Pd    0.00304   -0.02221    0.01649
 11 Pd    0.01129    0.00611   -0.01617
 12 Pd    0.00208   -0.00531   -0.01606
 13 Pd    0.00639    0.00163   -0.02369
 14 Pd   -0.01303    0.01745    0.01853
 15 Au    0.01039   -0.00679    0.02028
 16 Pd    0.00538   -0.01964   -0.01856
 17 Pd   -0.01897    0.00361   -0.00432
 18 Au    0.00065   -0.00553    0.00178
 19 Pd    0.01884    0.00192    0.01685
 20 Pd    0.02896   -0.02673   -0.00804
 21 Au    0.00527    0.04638   -0.00091
 22 Au   -0.01155   -0.01358    0.02100
 23 Pd    0.01756    0.01362   -0.01655
 24 Pd   -0.00094    0.00094   -0.00889
 25 Pd   -0.00602   -0.00855    0.00141
 26 Pd    0.00704   -0.01274   -0.01710
 27 Pd   -0.00871   -0.00836   -0.00790
 28 Pd   -0.00230   -0.00732    0.00847
 29 Au   -0.00012   -0.00029   -0.02168
 30 Pd   -0.01973    0.00254   -0.01662
 31 Pd   -0.00587   -0.00353    0.02336
 32 Pd   -0.01585    0.01792    0.01904
 33 Pd    0.00171   -0.02252   -0.00356
 34 Pd    0.00884    0.00979    0.00516
 35 Pd   -0.00472    0.00770   -0.00400
 36 Au    0.01731   -0.01572   -0.00913
 37 Au    0.00932    0.02670    0.00150
 38 Pd   -0.02899   -0.02047    0.00058
 39 Pd   -0.00115   -0.00447   -0.00531
 40 Pd   -0.02923    0.00461   -0.00997
 41 Pd   -0.00906   -0.00808   -0.00752
 42 Au   -0.00321    0.00175   -0.00355
 43 Au   -0.00283   -0.00132    0.02087
 44 Pd   -0.01062   -0.00065    0.02406
 45 Au   -0.00858   -0.00016   -0.00478
 46 Pd   -0.00161    0.00029   -0.00910
 47 Pd   -0.00148    0.00477    0.00402
 48 Pd   -0.00670   -0.00305    0.00412
 49 Pd    0.01417   -0.00757    0.00127
 50 Pd    0.00229   -0.00428    0.01512
 51 Pd   -0.01607    0.01282   -0.00968
 52 Pd   -0.00634    0.00574    0.00713
 53 Pd    0.00413    0.00552   -0.00700
 54 Pd    0.00016    0.00369   -0.00526
 55 Pd   -0.00506    0.01585   -0.00304
 56 Pd   -0.01060    0.01118   -0.01011
 57 Au    0.00198    0.01377    0.00282
 58 Pd    0.00784    0.01678   -0.00793
 59 Pd   -0.01828    0.00938   -0.02031
 60 Pd   -0.00351   -0.00589   -0.00001
 61 Pd    0.00147    0.01132   -0.03814
 62 Pd    0.00582   -0.00534    0.01048

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.645    54.645   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    260.232   260.232   1.1% |
Hamiltonian:                                34.176     0.148   0.0% |
 Atomic:                                     3.759     2.557   0.0% |
  XC Correction:                             1.201     1.201   0.0% |
 Calculate atomic Hamiltonians:             22.965    22.965   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.079     0.079   0.0% |
 XC 3D grid:                                 7.220     7.220   0.0% |
LCAO initialization:                       243.107     0.404   0.0% |
 LCAO eigensolver:                           9.614     0.007   0.0% |
  Calculate projections:                     0.142     0.142   0.0% |
  DenseAtomicCorrection:                     0.093     0.093   0.0% |
  Distribute overlap matrix:                 0.028     0.028   0.0% |
  Orbital Layouts:                           1.551     1.551   0.0% |
  Potential matrix:                          7.684     7.684   0.0% |
  Sum over cells:                            0.110     0.110   0.0% |
 LCAO to grid:                             230.860   230.860   1.0% |
 Set positions (LCAO WFS):                   2.230     0.490   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.261     1.261   0.0% |
  ST tci:                                    0.385     0.385   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                1.074     1.074   0.0% |
Redistribute:                                0.077     0.077   0.0% |
SCF-cycle:                               22770.378   414.755   1.8% ||
 Davidson:                               19853.580  3534.588  15.1% |-----|
  Apply H:                                1669.031  1635.881   7.0% |--|
   HMM T:                                   33.150    33.150   0.1% |
  Subspace diag:                          3073.760     0.047   0.0% |
   calc_h_matrix:                         2224.390   563.395   2.4% ||
    Apply H:                              1660.995  1627.157   6.9% |--|
     HMM T:                                 33.838    33.838   0.1% |
   diagonalize:                             62.579    62.579   0.3% |
   rotate_psi:                             786.744   786.744   3.4% ||
  calc. matrices:                         6875.954  3525.503  15.0% |-----|
   Apply H:                               3350.451  3283.121  14.0% |-----|
    HMM T:                                  67.330    67.330   0.3% |
  diagonalize:                            3233.677  3233.677  13.8% |-----|
  rotate_psi:                             1466.569  1466.569   6.3% |--|
 Density:                                 1653.835     0.009   0.0% |
  Atomic density matrices:                   3.899     3.899   0.0% |
  Mix:                                     688.179   688.179   2.9% ||
  Multipole moments:                         0.201     0.201   0.0% |
  Pseudo density:                          961.547   961.540   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              785.405     3.506   0.0% |
  Atomic:                                   78.103    50.285   0.2% |
   XC Correction:                           27.818    27.818   0.1% |
  Calculate atomic Hamiltonians:           539.887   539.887   2.3% ||
  Communicate:                               0.183     0.183   0.0% |
  Poisson:                                   1.779     1.779   0.0% |
  XC 3D grid:                              161.946   161.946   0.7% |
 Orthonormalize:                            62.804     0.003   0.0% |
  calc_s_matrix:                            11.494    11.494   0.0% |
  inverse-cholesky:                          0.875     0.875   0.0% |
  projections:                              34.059    34.059   0.1% |
  rotate_psi_s:                             16.372    16.372   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      94.359    94.359   0.4% |
-------------------------------------------------------------------
Total:                                             23458.049 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 18:50:03 2023
