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

User:   lacmarco@node050.cluster
Date:   Mon Mar 27 15:02:01 2023
Arch:   x86_64
Pid:    15090
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13335619.218556

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.17 MiB
  Calculator: 1163.55 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    PPd    PPd    Pd     Au       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Au     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    APd    Au                
                                                            
                Pd    PAu    AAu    PPd    Pd               
           Pd    PPd    PAu    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 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 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 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 Au    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 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 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 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    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 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 15:10:16  -241.043252
iter:   2 15:13:49  -224.578530  -1.32  -1.20
iter:   3 15:17:26  -234.996529  -1.29  -1.26
iter:   4 15:21:02  -216.600769  -1.01  -1.26
iter:   5 15:23:52  -203.053778  -0.85  -1.40
iter:   6 15:26:53  -193.791263  -1.86  -1.72
iter:   7 15:30:34  -188.722497  -1.93  -1.80
iter:   8 15:33:38  -187.634123  -2.52  -1.84
iter:   9 15:36:39  -188.223579  -2.08  -1.92
iter:  10 15:39:45  -186.420205  -2.51  -2.01
iter:  11 15:42:44  -186.150117  -3.08  -2.10
iter:  12 15:45:40  -185.969305c -3.12  -2.18
iter:  13 15:48:39  -185.756397c -2.92  -2.23
iter:  14 15:51:35  -185.745888c -3.31  -2.39
iter:  15 15:54:41  -185.738606c -3.56  -2.44
iter:  16 15:57:47  -185.829055c -3.75  -2.54
iter:  17 16:00:48  -185.666833c -3.74  -2.48
iter:  18 16:03:50  -185.623141c -3.99  -2.68
iter:  19 16:06:52  -185.602072c -3.94  -2.82
iter:  20 16:09:56  -185.593428c -4.60  -2.99
iter:  21 16:12:51  -185.590424c -4.62  -3.06
iter:  22 16:15:13  -185.598675c -4.70  -3.15
iter:  23 16:17:35  -185.587832c -4.70  -3.05
iter:  24 16:19:58  -185.581640c -5.17  -3.29
iter:  25 16:22:26  -185.581247c -5.40  -3.36
iter:  26 16:24:59  -185.580959c -5.36  -3.44
iter:  27 16:27:24  -185.581406c -5.84  -3.52
iter:  28 16:29:42  -185.581158c -6.13  -3.54
iter:  29 16:32:00  -185.581786c -6.06  -3.55
iter:  30 16:34:19  -185.580968c -6.18  -3.63
iter:  31 16:36:45  -185.581603c -6.04  -3.69
iter:  32 16:40:18  -185.581417c -6.17  -3.86
iter:  33 16:44:05  -185.581729c -6.43  -4.01c
iter:  34 16:47:42  -185.581221c -6.35  -3.99
iter:  35 16:51:24  -185.581149c -6.65  -4.06c
iter:  36 16:55:00  -185.580884c -6.85  -4.40c
iter:  37 16:58:41  -185.580951c -7.62c -4.51c

Converged after 37 iterations.

Dipole moment: (-30.650526, -0.022239, -0.000601) |e|*Ang

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

Kinetic:       -310.283783
Potential:      +33.562410
External:        +0.000000
XC:             +97.642942
Entropy (-ST):   -3.640180
Local:           -4.682430
--------------------------
Free energy:   -187.401041
Extrapolated:  -185.580951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45818    1.42660
  0   481     -0.44214    1.35882
  0   482     -0.42826    1.29692
  0   483     -0.42104    1.26367

  1   480     -0.38502    1.08970
  1   481     -0.37191    1.02441
  1   482     -0.35419    0.93586
  1   483     -0.34993    0.91468


Fermi level: -0.36703

No gap

Forces in eV/Ang:
  0 Pd    0.22437    0.12518    0.08562
  1 Pd   -0.11740   -0.03023   -0.01851
  2 Pd   -0.08820   -0.08737   -0.02687
  3 Pd    0.01159    0.00889   -0.28953
  4 Au    0.21615   -0.00934    0.00636
  5 Au   -0.01020   -0.40007   -0.03827
  6 Au   -0.35485    0.21161   -0.00196
  7 Pd   -0.27138   -0.16422    0.08374
  8 Pd   -0.11035   -0.05572    0.27029
  9 Pd   -0.04183    0.11639    0.28596
 10 Pd   -0.12338    0.04655    0.10203
 11 Pd    0.04655    0.04803    0.10765
 12 Pd    0.02676    0.00714   -0.07188
 13 Au   -0.09647    0.18613    0.45387
 14 Pd   -0.04715    0.12724   -0.10201
 15 Pd   -0.14315   -0.00796   -0.12904
 16 Pd   -0.08815   -0.01078   -0.05243
 17 Au    0.09424   -0.18296   -0.45341
 18 Pd   -0.12796   -0.03961   -0.22885
 19 Pd    0.04367    0.21956   -0.09751
 20 Pd   -0.09633    0.19822    0.07728
 21 Au   -0.25579    0.27591    0.21884
 22 Pd    0.06684    0.20445    0.23575
 23 Pd   -0.16726    0.17961    0.22046
 24 Pd   -0.08948    0.06934    0.10969
 25 Pd   -0.03963    0.03127   -0.04838
 26 Pd   -0.10459    0.03800    0.08464
 27 Pd   -0.18511    0.05862   -0.05181
 28 Pd   -0.21902    0.01790    0.10953
 29 Au   -0.00417   -0.02036    0.44474
 30 Pd   -0.06588    0.09610   -0.09788
 31 Pd   -0.16194    0.00792   -0.09259
 32 Pd   -0.06221   -0.07563   -0.04790
 33 Pd   -0.01864   -0.04453   -0.10910
 34 Au   -0.10733    0.18721   -0.42479
 35 Pd    0.13467   -0.01783    0.05340
 36 Pd   -0.04640   -0.17276    0.10173
 37 Pd    0.14417    0.11248    0.21359
 38 Pd    0.16773   -0.39641    0.22280
 39 Pd    0.14951   -0.00994    0.06411
 40 Pd    0.23087    0.20710   -0.34384
 41 Pd    0.05295   -0.11585    0.06099
 42 Pd    0.00672    0.00088   -0.06692
 43 Pd   -0.05696    0.03154    0.10272
 44 Pd   -0.02378    0.01608   -0.13609
 45 Pd   -0.03280    0.00505   -0.14214
 46 Pd    0.04265   -0.10426   -0.09267
 47 Pd    0.21860    0.10842   -0.06476
 48 Au    0.01142   -0.13559   -0.81182
 49 Pd    0.08067    0.19016   -0.07964
 50 Pd    0.20321   -0.02940   -0.05681
 51 Pd   -0.20201   -0.11935    0.05737
 52 Pd   -0.03338   -0.11943    0.23965
 53 Pd    0.06831    0.10369    0.06391
 54 Pd    0.07156   -0.02978   -0.06989
 55 Au    0.39732    0.08304    0.22637
 56 Pd    0.11388   -0.18477   -0.06441
 57 Au   -0.11668   -0.12252   -0.24030
 58 Pd    0.08172   -0.16444   -0.04768
 59 Pd    0.29923   -0.05929   -0.22574
 60 Pd    0.13881    0.00611   -0.09878
 61 Pd    0.05985   -0.10674   -0.08043
 62 Au    0.21691   -0.10820    0.62275
 63 Pd    0.07728   -0.19972    0.07986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.724708    0.012518   10.008562    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109296    2.454349    9.998149    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530980   -0.008737    9.997313    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959724    2.458261    9.971047    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398945    3.275562   12.317469    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.957545    0.779117   12.313006    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.504315    3.297657   12.316636    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.093898    0.802702   12.325207    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528766    1.632676   14.660694    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954382    4.107259   14.662262    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364991    1.642903   14.643868    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800748    4.100423   14.644431    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217534    4.915458   16.943310    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.786446    2.475985   16.995885    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.372614    4.927468   16.940297    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944250    2.456577   16.937594    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.530986    4.913666    9.994757    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.967989    7.353820    9.954659    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364534    4.910783    9.977115    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800461    7.394072    9.990249    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205225    8.211062   12.324561    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.770515    5.761459   12.338716    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384014    8.211685   12.340408    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.941839    5.751829   12.338878    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368382    6.559926   14.644634    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792131    9.013491   14.628827    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204399    6.556792   14.642130    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615112    9.016226   14.628485    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355427    0.001790   16.961451    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633205    7.370080   16.994971    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.533213    0.009610   16.940710    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779899    7.372908   16.941239    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371108   -0.007563    9.995210    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794229    2.452919    9.989090    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.854010    0.018721    9.957521    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296974    2.455590   10.005340    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697632    3.259220   12.327005    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.297924    0.830372   12.338192    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231632    3.236855   12.339113    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.811044    0.818130   12.323243    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.237946    1.658958   14.599281    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638918    4.084035   14.639764    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702944    1.638336   14.626973    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115341    4.098774   14.643937    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537423    4.916352   16.936889    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117756    2.457877   16.936284    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706536    4.904318   16.941231    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305367    2.468214   16.944022    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216000    4.901185    9.918818    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641689    7.391132    9.992036    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.722593    4.911805    9.994319    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.100835    7.360181   10.005737    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536463    8.179297   12.340798    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127867    5.744237   12.323223    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059543    8.188263   12.309843    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.673355    5.742172   12.339470    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063775    6.534515   14.627224    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459483    8.998113   14.609635    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547973    6.536548   14.628897    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.988488    9.004435   14.611092    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716153    0.000611   16.940620    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964550    7.361442   16.942455    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.886434   -0.010820   17.012773    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128764    7.352144   16.958483    ( 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 17:03:07  -196.326196  -1.56
iter:   2 17:06:08  -225.024410  -1.33  -1.82
iter:   3 17:09:07  -188.768464  -1.89  -1.57
iter:   4 17:12:16  -186.363888  -2.57  -2.13
iter:   5 17:15:14  -186.081442  -3.07  -2.45
iter:   6 17:18:15  -186.012731c -3.32  -2.55
iter:   7 17:21:16  -185.924661c -3.68  -2.60
iter:   8 17:24:33  -185.875335c -3.78  -2.72
iter:   9 17:27:40  -185.862228c -3.98  -2.90
iter:  10 17:30:53  -185.856360c -4.44  -3.01
iter:  11 17:33:55  -185.855128c -4.94  -3.10
iter:  12 17:36:56  -185.851142c -5.07  -3.13
iter:  13 17:39:54  -185.853805c -5.03  -3.18
iter:  14 17:43:03  -185.848619c -4.95  -3.22
iter:  15 17:46:08  -185.847091c -5.35  -3.32
iter:  16 17:49:08  -185.847366c -5.51  -3.41
iter:  17 17:52:19  -185.847311c -5.66  -3.41
iter:  18 17:55:00  -185.846754c -5.55  -3.49
iter:  19 17:57:22  -185.846134c -5.57  -3.48
iter:  20 17:59:46  -185.845518c -5.90  -3.66
iter:  21 18:02:21  -185.845127c -6.11  -3.68
iter:  22 18:04:33  -185.845068c -6.13  -3.82
iter:  23 18:06:38  -185.846063c -5.83  -3.89
iter:  24 18:10:09  -185.845055c -6.37  -3.85
iter:  25 18:13:46  -185.845252c -6.82  -4.08c
iter:  26 18:17:17  -185.845178c -7.00  -4.12c
iter:  27 18:20:50  -185.845301c -7.14  -4.17c
iter:  28 18:24:48  -185.845381c -7.08  -4.24c
iter:  29 18:27:32  -185.845561c -7.24  -4.33c
iter:  30 18:29:36  -185.845385c -7.32  -4.33c
iter:  31 18:32:01  -185.845534c -7.36  -4.34c
iter:  32 18:34:15  -185.845499c -7.46c -4.52c

Converged after 32 iterations.

Dipole moment: (-30.937522, -1.939482, 0.007292) |e|*Ang

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

Kinetic:       -324.755844
Potential:      +45.967261
External:        +0.000000
XC:             +99.446447
Entropy (-ST):   -3.642359
Local:           -4.682183
--------------------------
Free energy:   -187.666678
Extrapolated:  -185.845499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46231    1.42153
  0   481     -0.44720    1.35747
  0   482     -0.42881    1.27481
  0   483     -0.42326    1.24895

  1   480     -0.39000    1.08779
  1   481     -0.37849    1.03044
  1   482     -0.35929    0.93454
  1   483     -0.35604    0.91837


Fermi level: -0.37240

No gap

Forces in eV/Ang:
  0 Pd    0.00663    0.01988    0.06139
  1 Pd   -0.01418   -0.03307   -0.00766
  2 Pd   -0.03710    0.01875   -0.03694
  3 Pd   -0.03244   -0.01811   -0.02418
  4 Au   -0.11089   -0.01599   -0.02384
  5 Au   -0.05442    0.17209   -0.04633
  6 Au    0.08579   -0.11612    0.03609
  7 Pd    0.01373    0.03506    0.06375
  8 Pd   -0.05325    0.03351   -0.07294
  9 Pd   -0.00431   -0.03139   -0.00856
 10 Pd    0.00769    0.03256    0.06937
 11 Pd    0.01509   -0.00955    0.07168
 12 Pd    0.03283    0.02376   -0.03176
 13 Au    0.03182   -0.03704    0.18685
 14 Pd   -0.01369    0.06194   -0.01219
 15 Pd   -0.06933    0.01921   -0.01628
 16 Pd   -0.01888   -0.00993   -0.03179
 17 Au   -0.00560    0.04491   -0.14926
 18 Pd   -0.01980   -0.01880   -0.04069
 19 Pd    0.04228    0.03060    0.00749
 20 Pd   -0.04351   -0.07913    0.00454
 21 Au    0.13875    0.00042   -0.17839
 22 Pd   -0.08247    0.04615   -0.07682
 23 Pd   -0.02259    0.04578    0.00232
 24 Pd   -0.04003    0.02993    0.07189
 25 Pd    0.02087    0.00909    0.03445
 26 Pd    0.03772    0.04634    0.08183
 27 Pd   -0.05794   -0.09738    0.09522
 28 Pd   -0.00805   -0.01239   -0.00568
 29 Au    0.00747   -0.00848    0.18829
 30 Pd   -0.05106   -0.01723   -0.02198
 31 Pd   -0.04460    0.02765   -0.04713
 32 Pd   -0.01513   -0.00074   -0.04870
 33 Pd   -0.01659    0.00643   -0.05010
 34 Au    0.04637   -0.04881   -0.14078
 35 Pd    0.06062    0.00172    0.04558
 36 Pd   -0.03087   -0.01706    0.03742
 37 Pd   -0.00227   -0.10586   -0.07897
 38 Pd    0.06366    0.15646   -0.11406
 39 Pd    0.06561   -0.05980   -0.05480
 40 Pd   -0.01494   -0.08999    0.20641
 41 Pd    0.01892    0.01203    0.02709
 42 Pd    0.05051    0.00094    0.02739
 43 Pd   -0.02452   -0.02671    0.01710
 44 Pd   -0.03493    0.00265   -0.02091
 45 Pd   -0.03250    0.01472   -0.04177
 46 Pd    0.00961   -0.01930   -0.02299
 47 Pd    0.04050   -0.00806   -0.05356
 48 Au    0.01656    0.01939   -0.16781
 49 Pd   -0.03063    0.00026    0.01015
 50 Pd    0.03523   -0.02327    0.01866
 51 Pd   -0.00723   -0.01406    0.04427
 52 Pd    0.10445    0.03022   -0.14267
 53 Pd    0.05070    0.03490    0.00802
 54 Pd    0.02729   -0.01498   -0.05841
 55 Au   -0.17324   -0.07401   -0.15055
 56 Pd    0.00450   -0.00586    0.15940
 57 Au    0.05668    0.05818    0.23353
 58 Pd    0.00298   -0.00960    0.05782
 59 Pd   -0.04079    0.03167    0.06567
 60 Pd    0.05929    0.00726   -0.08137
 61 Pd   -0.00655   -0.01423   -0.05414
 62 Au    0.01856    0.00972    0.12728
 63 Pd    0.03188   -0.04691   -0.02491

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.728576    0.016294   10.015923    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106201    2.450611    9.997118    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.526011   -0.008111    9.993235    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956645    2.456577    9.964494    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.390944    3.273830   12.315176    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.951957    0.790611   12.307826    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.507825    3.289068   12.320218    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.091395    0.803862   12.332777    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521865    1.635231   14.657261    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953354    4.105782   14.665490    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363998    1.646823   14.652262    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802922    4.100155   14.653136    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221200    4.917936   16.939107    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.788251    2.474940   17.021051    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.370572    4.935480   16.937621    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935272    2.458384   16.934123    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527839    4.912518    9.990829    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.968776    7.355697    9.933258    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360726    4.908337    9.969777    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805312    7.400268    9.989605    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.199499    8.205981   12.326118    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.780735    5.765442   12.324004    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376721    8.219220   12.336093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.937191    5.758973   12.342259    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363101    6.563909   14.653389    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793652    9.014847   14.631581    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206677    6.561968   14.651521    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.606674    9.007326   14.637266    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.351494    0.000807   16.962447    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633892    7.368942   17.020151    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527167    0.009260   16.937114    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.773127    7.375786   16.935204    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368706   -0.008717    9.989656    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792304    2.452926    9.982523    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.857114    0.016515    9.937377    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304960    2.455507   10.010661    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693882    3.255046   12.332200    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.299756    0.821393   12.333346    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.240393    3.246839   12.330890    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.819740    0.812008   12.318679    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.239749    1.652918   14.615010    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.641566    4.083584   14.643343    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708091    1.638442   14.628756    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112076    4.096554   14.647114    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533590    4.916846   16.932854    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114038    2.459421   16.930077    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708107    4.900900   16.937609    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.312540    2.468956   16.937742    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.217819    4.901188    9.890443    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639778    7.393874    9.991913    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.729019    4.909058    9.995373    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.097228    7.357070   10.010983    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546431    8.180613   12.329954    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133913    5.749208   12.324938    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063294    8.186339   12.303004    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.661707    5.735958   12.327649    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065852    6.531290   14.642244    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.463484    9.002181   14.629555    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549438    6.533239   14.633998    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.988683    9.006755   14.614435    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.724065    0.001424   16.931072    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964751    7.358495   16.935892    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.891388   -0.011393   17.034394    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133056    7.344600   16.957133    ( 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 18:37:39  -188.264703  -2.39
iter:   2 18:39:45  -202.331192  -1.87  -2.13
iter:   3 18:41:51  -186.726902  -2.39  -1.76
iter:   4 18:43:59  -185.974485  -3.09  -2.45
iter:   5 18:46:07  -185.919191  -3.81  -2.89
iter:   6 18:48:35  -185.906523c -4.26  -3.06
iter:   7 18:50:39  -185.903717c -4.92  -3.19
iter:   8 18:52:59  -185.900057c -4.80  -3.26
iter:   9 18:55:03  -185.898198c -4.96  -3.41
iter:  10 18:57:14  -185.898938c -5.61  -3.57
iter:  11 18:59:19  -185.897936c -5.75  -3.56
iter:  12 19:01:36  -185.897865c -5.83  -3.64
iter:  13 19:03:38  -185.897345c -5.77  -3.77
iter:  14 19:05:43  -185.897299c -6.33  -3.91
iter:  15 19:07:49  -185.897213c -6.60  -3.97
iter:  16 19:10:02  -185.897232c -6.58  -4.00
iter:  17 19:12:49  -185.896911c -6.54  -4.07c
iter:  18 19:15:38  -185.896900c -6.76  -4.00c
iter:  19 19:18:22  -185.896744c -7.08  -4.30c
iter:  20 19:20:46  -185.896722c -7.19  -4.33c
iter:  21 19:23:11  -185.896712c -7.34  -4.41c
iter:  22 19:25:37  -185.896755c -7.27  -4.47c
iter:  23 19:28:03  -185.896686c -7.76c -4.48c

Converged after 23 iterations.

Dipole moment: (-30.693163, -1.971017, 0.008615) |e|*Ang

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

Kinetic:       -327.777150
Potential:      +48.419834
External:        +0.000000
XC:             +99.997673
Entropy (-ST):   -3.640418
Local:           -4.716834
--------------------------
Free energy:   -187.716896
Extrapolated:  -185.896686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46575    1.42115
  0   481     -0.45070    1.35735
  0   482     -0.43245    1.27528
  0   483     -0.42687    1.24932

  1   480     -0.39390    1.08957
  1   481     -0.38325    1.03657
  1   482     -0.36259    0.93338
  1   483     -0.35838    0.91244


Fermi level: -0.37593

No gap

Forces in eV/Ang:
  0 Pd   -0.00841   -0.00317    0.00571
  1 Pd    0.01807   -0.01071    0.00401
  2 Pd   -0.01241    0.02692   -0.02082
  3 Pd   -0.03369   -0.00750   -0.02988
  4 Au    0.01720    0.03913   -0.00122
  5 Au    0.01362    0.00588    0.01410
  6 Au    0.02042   -0.00207   -0.01265
  7 Pd    0.04018    0.01807    0.03152
  8 Pd    0.01171    0.00486   -0.06202
  9 Pd    0.01022   -0.02275   -0.04787
 10 Pd    0.02435   -0.00021    0.02709
 11 Pd    0.00553   -0.01528   -0.01222
 12 Pd    0.01439    0.00972    0.00852
 13 Au    0.00672   -0.01825    0.12143
 14 Pd    0.00311   -0.00116    0.02671
 15 Pd   -0.03231    0.01352    0.00949
 16 Pd    0.00533   -0.01864   -0.00165
 17 Au    0.00700    0.01585   -0.09822
 18 Pd   -0.00863    0.00205   -0.00797
 19 Pd    0.00681    0.00079   -0.02128
 20 Pd    0.01530   -0.00043    0.01541
 21 Au   -0.00038   -0.06328   -0.06805
 22 Pd   -0.03629   -0.04997   -0.05928
 23 Pd    0.05653    0.00635   -0.04578
 24 Pd    0.02993   -0.00653   -0.08485
 25 Pd   -0.00291   -0.01638   -0.02534
 26 Pd    0.03556   -0.00143    0.02068
 27 Pd    0.02585   -0.04574    0.01733
 28 Pd   -0.00059   -0.00325    0.02118
 29 Au    0.00357   -0.00015    0.14327
 30 Pd   -0.01255   -0.01357    0.01551
 31 Pd   -0.00201    0.01784    0.01109
 32 Pd   -0.00579    0.01134   -0.03549
 33 Pd   -0.00070    0.00045   -0.01894
 34 Au    0.02320   -0.02619   -0.10442
 35 Pd    0.01652    0.00197    0.01123
 36 Pd    0.02462    0.02311    0.03118
 37 Pd   -0.06522   -0.02949   -0.03670
 38 Pd   -0.04390    0.07043   -0.05923
 39 Pd    0.03123   -0.01944   -0.01480
 40 Pd   -0.03358   -0.04475    0.12298
 41 Pd   -0.01497    0.02662   -0.03156
 42 Pd   -0.00965   -0.00925   -0.01205
 43 Pd    0.00043   -0.00317   -0.05146
 44 Pd   -0.01962   -0.01557    0.02761
 45 Pd   -0.00683    0.01049    0.02277
 46 Pd   -0.00305   -0.00004    0.04214
 47 Pd    0.00044   -0.02265    0.00071
 48 Au    0.00680    0.01463   -0.13057
 49 Pd   -0.02769   -0.01641   -0.00795
 50 Pd    0.00745   -0.01624    0.01573
 51 Pd    0.01718    0.00010   -0.00116
 52 Pd    0.03355    0.04774   -0.07414
 53 Pd   -0.01871   -0.02039    0.04341
 54 Pd   -0.00465    0.02029    0.07089
 55 Au   -0.03814   -0.01136   -0.05423
 56 Pd   -0.04275    0.02851    0.02928
 57 Au    0.03025    0.02176    0.06965
 58 Pd   -0.02486    0.03621   -0.00363
 59 Pd   -0.07026    0.03211    0.06332
 60 Pd    0.00741    0.00686   -0.01968
 61 Pd   -0.03088    0.02418    0.01289
 62 Au    0.01149    0.00360    0.10382
 63 Pd    0.01788   -0.00695    0.02996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.730501    0.018256   10.020384    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106772    2.447287    9.997157    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.521524   -0.004500    9.988305    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950499    2.454844    9.955365    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.391725    3.278825   12.314101    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.951605    0.793368   12.307514    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.509776    3.286735   12.319805    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094383    0.805846   12.341117    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.519988    1.636601   14.648613    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954146    4.102641   14.661767    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366314    1.648726   14.660413    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804957    4.098129   14.655658    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225012    4.920434   16.938136    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.789301    2.473132   17.052462    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369861    4.939486   16.939746    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.925822    2.461061   16.933191    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526716    4.909223    9.988608    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.970795    7.357514    9.906814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356993    4.907359    9.963985    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808611    7.404468    9.985517    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198730    8.205233   12.329573    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.783063    5.759686   12.309484    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368855    8.216377   12.327244    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.942446    5.764100   12.338445    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.364722    6.565066   14.645234    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793567    9.013208   14.628631    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212116    6.564145   14.659013    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.605726    8.997348   14.643053    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.348254    0.000051   16.966750    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634670    7.368310   17.054725    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.522375    0.007792   16.937238    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768916    7.379652   16.933716    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366430   -0.008050    9.981810    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791281    2.452682    9.976272    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.861051    0.013067    9.910736    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.311615    2.455638   10.014872    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695650    3.255528   12.339641    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291904    0.814158   12.327454    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238688    3.258522   12.320357    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.828960    0.806564   12.315079    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.237162    1.645304   14.637166    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640816    4.086509   14.640584    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708824    1.637127   14.627239    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110401    4.095399   14.641551    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528960    4.914866   16.934315    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111277    2.461636   16.929891    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708601    4.898760   16.941687    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.317083    2.466683   16.934818    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.219648    4.902391    9.853849    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635481    7.393917    9.990129    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.734181    4.905331    9.997724    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.096861    7.354970   10.013365    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.555226    8.187351   12.316267    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.134111    5.748968   12.332492    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.064647    8.188334   12.310164    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.654111    5.732322   12.316405    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061200    6.532872   14.652259    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.468762    9.006192   14.646292    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546948    6.536066   14.635216    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.980510    9.012024   14.623552    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.729376    0.002811   16.923564    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960701    7.360102   16.934539    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.896639   -0.011859   17.062947    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137995    7.339079   16.961561    ( 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 19:31:32  -186.625280  -2.56
iter:   2 19:33:53  -188.253469  -2.59  -2.40
iter:   3 19:36:22  -186.639716  -2.88  -2.16
iter:   4 19:38:49  -185.949301  -3.79  -2.41
iter:   5 19:41:16  -185.937843  -4.51  -3.06
iter:   6 19:43:44  -185.933616c -4.57  -3.16
iter:   7 19:46:12  -185.929101c -4.96  -3.23
iter:   8 19:48:37  -185.926842c -4.89  -3.37
iter:   9 19:50:46  -185.926623c -5.50  -3.53
iter:  10 19:53:10  -185.927737c -5.63  -3.58
iter:  11 19:55:51  -185.927005c -5.70  -3.50
iter:  12 19:58:46  -185.925951c -5.95  -3.60
iter:  13 20:01:47  -185.925197c -5.86  -3.82
iter:  14 20:04:50  -185.925256c -6.30  -3.87
iter:  15 20:07:53  -185.925180c -6.67  -3.98
iter:  16 20:10:39  -185.925062c -6.64  -4.03c
iter:  17 20:13:09  -185.925192c -6.55  -3.97
iter:  18 20:15:40  -185.924958c -6.52  -4.10c
iter:  19 20:18:11  -185.924897c -7.13  -4.31c
iter:  20 20:20:43  -185.924927c -7.30  -4.39c
iter:  21 20:23:15  -185.924929c -7.36  -4.49c
iter:  22 20:25:47  -185.924906c -7.49c -4.58c

Converged after 22 iterations.

Dipole moment: (-29.892083, -2.232912, 0.010043) |e|*Ang

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

Kinetic:       -333.003916
Potential:      +52.734801
External:        +0.000000
XC:            +100.894638
Entropy (-ST):   -3.631425
Local:           -4.734717
--------------------------
Free energy:   -187.740619
Extrapolated:  -185.924906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46905    1.41829
  0   481     -0.45382    1.35352
  0   482     -0.43754    1.28036
  0   483     -0.43103    1.25010

  1   480     -0.39721    1.08617
  1   481     -0.38758    1.03825
  1   482     -0.36650    0.93294
  1   483     -0.36062    0.90374


Fermi level: -0.37993

No gap

Forces in eV/Ang:
  0 Pd   -0.01137   -0.01270   -0.01534
  1 Pd    0.01833    0.00476    0.01488
  2 Pd    0.01591    0.01206    0.01360
  3 Pd    0.00216    0.00020    0.00367
  4 Au    0.02013   -0.04292   -0.01683
  5 Au    0.07499   -0.02844    0.00631
  6 Au    0.03163    0.04659   -0.05106
  7 Pd   -0.00681   -0.01949   -0.02683
  8 Pd    0.04156   -0.02732    0.01322
  9 Pd    0.00704    0.02500   -0.02482
 10 Pd    0.03014   -0.01712    0.00044
 11 Pd    0.00653   -0.02428   -0.00021
 12 Pd   -0.00652   -0.01445    0.02192
 13 Au   -0.01748    0.00944    0.03677
 14 Pd    0.00522   -0.02558   -0.00321
 15 Pd    0.00835   -0.00227    0.00760
 16 Pd    0.01877    0.00550    0.01915
 17 Au    0.00316   -0.01507   -0.04725
 18 Pd    0.00574    0.00285   -0.02135
 19 Pd   -0.01165   -0.02151   -0.02766
 20 Pd    0.01183    0.00457   -0.00899
 21 Au    0.01667   -0.00488   -0.01449
 22 Pd    0.02392   -0.04091   -0.02094
 23 Pd    0.00404   -0.00846   -0.06839
 24 Pd    0.03050   -0.01402   -0.06778
 25 Pd   -0.02733   -0.02476   -0.04005
 26 Pd    0.00695   -0.03059   -0.02176
 27 Pd    0.05284    0.01648    0.02555
 28 Pd    0.00339    0.00328    0.03774
 29 Au    0.00305    0.00753    0.05691
 30 Pd    0.02030   -0.00112    0.00145
 31 Pd    0.01518   -0.00316    0.01097
 32 Pd    0.00537    0.00277    0.00851
 33 Pd    0.00677   -0.00440    0.00158
 34 Au   -0.01090    0.00904   -0.05500
 35 Pd   -0.02183    0.00458   -0.00219
 36 Pd    0.00011    0.00083   -0.00759
 37 Pd   -0.03738    0.05667    0.01560
 38 Pd   -0.04201   -0.03929    0.00112
 39 Pd   -0.01886    0.02938    0.00233
 40 Pd   -0.03073    0.03816    0.00333
 41 Pd   -0.02757   -0.00086   -0.03250
 42 Pd   -0.04677   -0.00576   -0.02628
 43 Pd    0.00836    0.01887   -0.00229
 44 Pd    0.00257   -0.01660    0.00350
 45 Pd    0.01152    0.00000    0.01080
 46 Pd   -0.01002    0.01004    0.03245
 47 Pd   -0.02216   -0.00553    0.02679
 48 Au   -0.00406    0.00323   -0.06562
 49 Pd    0.00077   -0.00394    0.00450
 50 Pd   -0.01146   -0.00408    0.01407
 51 Pd    0.01135    0.00552    0.00544
 52 Pd   -0.03929    0.00280   -0.00883
 53 Pd   -0.02384    0.00780    0.01589
 54 Pd    0.00115    0.00826    0.06059
 55 Au    0.01919    0.03867   -0.00471
 56 Pd   -0.04383    0.02887   -0.00327
 57 Au    0.00219   -0.00827   -0.02151
 58 Pd   -0.00328    0.02710   -0.03945
 59 Pd   -0.02330   -0.00266    0.00350
 60 Pd   -0.02146    0.00681    0.01621
 61 Pd   -0.00523    0.00779    0.01263
 62 Au   -0.01707    0.00367    0.07980
 63 Pd   -0.01768    0.02204    0.05117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.730062    0.017762   10.020912    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108632    2.446405    9.998802    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.521580   -0.002007    9.988097    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948790    2.454129    9.952835    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.392387    3.274220   12.311295    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.959595    0.793406   12.307159    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.515282    3.289883   12.314191    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.093968    0.804310   12.341093    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523370    1.634137   14.647349    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955012    4.104603   14.658262    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370460    1.647803   14.663870    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806602    4.094589   14.657907    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225768    4.919703   16.939819    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.787873    2.473461   17.068491    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369974    4.938743   16.939347    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.923101    2.461745   16.933343    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528226    4.908972    9.989721    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.971665    7.356667    9.891350    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356250    4.907026    9.958829    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808860    7.403764    9.981222    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198913    8.204302   12.329433    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.788128    5.758387   12.301195    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368494    8.212100   12.321574    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.943258    5.765456   12.329657    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367800    6.564352   14.636899    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790553    9.010060   14.623719    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214741    6.561897   14.659828    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.610458    8.995289   14.649382    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.347411    0.000062   16.972396    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635364    7.368886   17.073922    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.522648    0.007151   16.936789    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768642    7.380688   16.933569    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366171   -0.007723    9.980068    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791508    2.452144    9.973867    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.861337    0.012750    9.894509    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.311880    2.456236   10.016571    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695287    3.255045   12.341269    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285851    0.817553   12.326831    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.234824    3.258776   12.316229    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.830268    0.807736   12.313545    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.232928    1.646852   14.646062    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.637761    4.087064   14.636686    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704307    1.636161   14.624142    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110447    4.096967   14.640652    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527504    4.912487   16.934354    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111356    2.462430   16.930023    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707755    4.898939   16.945887    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.316583    2.465548   16.936234    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.219911    4.903211    9.832914    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634159    7.393797    9.990380    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.734991    4.903485   10.000254    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.097656    7.354685   10.015598    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554421    8.189549   12.309659    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132429    5.750823   12.336339    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.065795    8.189397   12.317765    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.651880    5.734887   12.310627    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055117    6.536302   14.657282    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.471150    9.007044   14.651753    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546233    6.539496   14.631762    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975584    9.013379   14.626904    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.729382    0.004111   16.922046    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959170    7.360899   16.934497    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.896441   -0.011496   17.082713    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137685    7.339254   16.968421    ( 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 20:29:29  -186.109130  -3.08
iter:   2 20:32:13  -186.307209  -3.24  -2.69
iter:   3 20:34:47  -186.199961c -3.53  -2.54
iter:   4 20:37:20  -185.941295c -4.22  -2.61
iter:   5 20:39:53  -185.939071c -5.17  -3.28
iter:   6 20:42:33  -185.936750c -5.13  -3.40
iter:   7 20:45:12  -185.936321c -5.41  -3.56
iter:   8 20:47:51  -185.935904c -5.73  -3.67
iter:   9 20:50:30  -185.936226c -6.14  -3.78
iter:  10 20:53:09  -185.936248c -6.09  -3.80
iter:  11 20:55:47  -185.935867c -6.01  -3.68
iter:  12 20:58:25  -185.935566c -6.39  -3.98
iter:  13 21:00:39  -185.935559c -6.79  -4.09c
iter:  14 21:02:53  -185.935495c -7.08  -4.15c
iter:  15 21:05:07  -185.935587c -6.87  -4.20c
iter:  16 21:07:35  -185.935440c -6.62  -4.18c
iter:  17 21:10:51  -185.935357c -6.87  -4.00
iter:  18 21:14:03  -185.935306c -7.33  -4.47c
iter:  19 21:17:13  -185.935315c -7.74c -4.56c

Converged after 19 iterations.

Dipole moment: (-29.293491, -2.412085, 0.007800) |e|*Ang

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

Kinetic:       -336.644651
Potential:      +55.790337
External:        +0.000000
XC:            +101.474523
Entropy (-ST):   -3.627002
Local:           -4.742024
--------------------------
Free energy:   -187.748816
Extrapolated:  -185.935315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47137    1.41772
  0   481     -0.45570    1.35100
  0   482     -0.44112    1.28550
  0   483     -0.43351    1.25018

  1   480     -0.39882    1.08201
  1   481     -0.38944    1.03527
  1   482     -0.36950    0.93564
  1   483     -0.36240    0.90043


Fermi level: -0.38238

No gap

Forces in eV/Ang:
  0 Pd   -0.01870   -0.01219   -0.01395
  1 Pd    0.00302    0.00727    0.00692
  2 Pd    0.02141   -0.00375    0.02387
  3 Pd    0.01842   -0.00280   -0.01074
  4 Au    0.03438    0.01417    0.00254
  5 Au    0.00962   -0.05120    0.02524
  6 Au   -0.01351    0.01217    0.01047
  7 Pd    0.00743   -0.00687   -0.01891
  8 Pd    0.01955   -0.01610   -0.00226
  9 Pd    0.00852    0.02460   -0.01825
 10 Pd    0.02023   -0.00318    0.01614
 11 Pd   -0.01594   -0.01202   -0.00909
 12 Pd   -0.01084   -0.00928    0.01798
 13 Au   -0.02175    0.01129   -0.00544
 14 Pd   -0.00068   -0.01435   -0.01626
 15 Pd    0.02429   -0.00249    0.00477
 16 Pd    0.00432    0.02177   -0.00437
 17 Au   -0.00626   -0.00196   -0.00892
 18 Pd    0.01746   -0.00604   -0.01575
 19 Pd   -0.00910   -0.01352   -0.03215
 20 Pd    0.02393    0.03675   -0.00206
 21 Au   -0.01267   -0.03465    0.00758
 22 Pd    0.00079   -0.01165   -0.01051
 23 Pd    0.01538   -0.00020   -0.04760
 24 Pd    0.01366   -0.02116   -0.03242
 25 Pd   -0.01015   -0.01011   -0.01574
 26 Pd   -0.00161   -0.01600   -0.00485
 27 Pd    0.01684    0.02241    0.01846
 28 Pd    0.00921    0.01127    0.03765
 29 Au   -0.01482   -0.00068    0.00161
 30 Pd    0.01063   -0.00354   -0.00253
 31 Pd    0.01642   -0.01150   -0.00317
 32 Pd    0.01328   -0.01213    0.01501
 33 Pd    0.01126   -0.00205   -0.00285
 34 Au   -0.01254    0.00921   -0.00192
 35 Pd   -0.02658    0.00537   -0.01003
 36 Pd    0.01189    0.01162   -0.00769
 37 Pd   -0.01765    0.02206    0.01463
 38 Pd   -0.02227   -0.02509    0.00865
 39 Pd    0.00182    0.00210    0.00057
 40 Pd   -0.02436    0.02878   -0.00777
 41 Pd   -0.00520   -0.00071   -0.01238
 42 Pd   -0.01925    0.00136   -0.00752
 43 Pd    0.00587    0.00691   -0.00163
 44 Pd    0.01198    0.00285   -0.00944
 45 Pd    0.00602   -0.00917   -0.00420
 46 Pd   -0.01170    0.00820    0.00968
 47 Pd   -0.02125    0.00416    0.02209
 48 Au    0.00092   -0.00695   -0.01929
 49 Pd    0.01633    0.00780    0.00123
 50 Pd   -0.01282    0.00298    0.00617
 51 Pd    0.00198    0.00760    0.00625
 52 Pd   -0.02506    0.00958    0.00001
 53 Pd   -0.02592    0.00052    0.01043
 54 Pd    0.00087    0.00382    0.02969
 55 Au    0.03521    0.00958    0.01563
 56 Pd   -0.02444    0.00704    0.00996
 57 Au    0.01264   -0.00569   -0.01671
 58 Pd    0.00541    0.01057   -0.01856
 59 Pd   -0.00745   -0.00803   -0.01893
 60 Pd   -0.02122    0.00166    0.01509
 61 Pd    0.00832   -0.00820   -0.00532
 62 Au   -0.01947    0.00286    0.02996
 63 Pd   -0.01441    0.01648    0.03206

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.727330    0.016099   10.019801    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109526    2.446776   10.000180    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.524155   -0.001496    9.990896    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950411    2.453322    9.950473    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.395951    3.274563   12.310509    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.962783    0.788534   12.310005    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.516270    3.291128   12.314283    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095148    0.803370   12.339164    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526555    1.631577   14.645703    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956417    4.108158   14.654443    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374652    1.647416   14.667851    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805078    4.091724   14.658092    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224870    4.918468   16.942481    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784864    2.474598   17.074524    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369790    4.937169   16.936926    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.924887    2.461832   16.933931    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.529122    4.911760    9.989148    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.970968    7.356728    9.883948    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358252    4.905913    9.954758    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808138    7.401924    9.975641    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201807    8.208055   12.329120    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.789623    5.753116   12.297590    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367547    8.209587   12.317418    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.945450    5.766257   12.320354    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370224    6.561537   14.630629    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788487    9.007790   14.620456    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215804    6.559509   14.660274    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.613678    8.996606   14.654931    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.348434    0.001458   16.979159    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633641    7.368888   17.081916    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523656    0.006230   16.936115    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770392    7.379739   16.932623    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367769   -0.009245    9.981065    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792942    2.451792    9.972241    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.860281    0.013273    9.887904    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.308932    2.457181   10.016201    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696482    3.256386   12.341082    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281469    0.820388   12.327653    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231201    3.257361   12.314760    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.831564    0.807731   12.312513    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.228010    1.650156   14.650206    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636286    4.087333   14.634057    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700835    1.636057   14.622494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111022    4.098084   14.640283    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528317    4.912160   16.932922    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111861    2.461584   16.929106    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.705981    4.899955   16.948303    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.313859    2.465619   16.939130    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.220294    4.902801    9.822388    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635598    7.394727    9.990778    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.733773    4.903080   10.002113    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.098199    7.355541   10.017598    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551921    8.191932   12.305922    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128892    5.751796   12.339007    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.066531    8.190098   12.323562    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.653881    5.736129   12.309198    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049891    6.538355   14.661981    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.474298    9.007236   14.653857    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546740    6.541981   14.628822    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.972437    9.013083   14.626200    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.727069    0.004817   16.922791    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959727    7.359927   16.933206    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.893813   -0.010829   17.093986    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.135933    7.341146   16.974601    ( 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 21:21:54  -186.120438  -3.24
iter:   2 21:25:00  -187.273164  -3.05  -2.68
iter:   3 21:28:09  -186.040691  -3.36  -2.28
iter:   4 21:30:46  -185.943131  -4.38  -2.83
iter:   5 21:33:22  -185.942475c -5.09  -3.42
iter:   6 21:35:57  -185.940804c -5.46  -3.46
iter:   7 21:38:34  -185.940014c -5.40  -3.57
iter:   8 21:41:10  -185.939869c -5.71  -3.77
iter:   9 21:43:46  -185.939636c -6.40  -3.88
iter:  10 21:46:23  -185.940472c -6.24  -3.91
iter:  11 21:49:00  -185.939669c -6.23  -3.84
iter:  12 21:51:37  -185.939561c -6.65  -4.09c
iter:  13 21:54:14  -185.939619c -6.85  -4.20c
iter:  14 21:56:51  -185.939524c -7.13  -4.21c
iter:  15 21:59:28  -185.939413c -7.18  -4.30c
iter:  16 22:02:07  -185.939552c -7.32  -4.41c
iter:  17 22:04:44  -185.939387c -7.26  -4.31c
iter:  18 22:07:21  -185.939373c -7.44c -4.59c

Converged after 18 iterations.

Dipole moment: (-29.018309, -2.472216, 0.006863) |e|*Ang

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

Kinetic:       -337.941120
Potential:      +56.834000
External:        +0.000000
XC:            +101.728323
Entropy (-ST):   -3.625312
Local:           -4.747922
--------------------------
Free energy:   -187.752029
Extrapolated:  -185.939373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47240    1.41776
  0   481     -0.45639    1.34954
  0   482     -0.44303    1.28959
  0   483     -0.43440    1.24957

  1   480     -0.39915    1.07854
  1   481     -0.39015    1.03373
  1   482     -0.37088    0.93748
  1   483     -0.36330    0.89981


Fermi level: -0.38341

No gap

Forces in eV/Ang:
  0 Pd   -0.01039   -0.00205   -0.00739
  1 Pd   -0.00025    0.00568    0.00878
  2 Pd    0.00710   -0.00637    0.01384
  3 Pd    0.01632   -0.00107    0.01864
  4 Au   -0.02091   -0.02185   -0.00556
  5 Au    0.01543    0.01856    0.01486
  6 Au    0.00602   -0.00011   -0.00041
  7 Pd   -0.01620    0.00187   -0.01520
  8 Pd    0.00059    0.00380    0.01198
  9 Pd   -0.00661    0.00445   -0.01023
 10 Pd   -0.00484   -0.00328   -0.00138
 11 Pd   -0.00217    0.00539    0.00012
 12 Pd   -0.00859   -0.00951    0.00985
 13 Au   -0.00503    0.00864   -0.00275
 14 Pd   -0.00355   -0.00137   -0.01217
 15 Pd    0.00926    0.00087   -0.00256
 16 Pd   -0.00327    0.00653   -0.00118
 17 Au   -0.00362    0.00332   -0.00249
 18 Pd    0.01157   -0.00421   -0.01921
 19 Pd    0.00181   -0.00944   -0.00824
 20 Pd   -0.00722   -0.02505    0.00190
 21 Au    0.01867    0.02475   -0.00050
 22 Pd    0.00886    0.00103   -0.00608
 23 Pd   -0.01154    0.00181   -0.02349
 24 Pd    0.00019   -0.00114   -0.01009
 25 Pd   -0.00682   -0.00003    0.00389
 26 Pd   -0.01011   -0.00349   -0.01777
 27 Pd    0.00483    0.01122    0.01854
 28 Pd    0.00758   -0.00029    0.02988
 29 Au   -0.00856    0.00010   -0.01111
 30 Pd   -0.00196    0.00130   -0.00223
 31 Pd    0.00379   -0.00918   -0.01108
 32 Pd    0.01157   -0.00435    0.01573
 33 Pd    0.00165   -0.00357   -0.00853
 34 Au   -0.00325    0.00614    0.00761
 35 Pd   -0.01055   -0.00148   -0.01004
 36 Pd   -0.00088   -0.00255   -0.01129
 37 Pd    0.01532    0.00569    0.00881
 38 Pd    0.01865   -0.00926    0.01366
 39 Pd   -0.01259    0.00157    0.00948
 40 Pd    0.00290    0.01047   -0.01121
 41 Pd    0.00216   -0.00720    0.00885
 42 Pd   -0.00183    0.00189    0.00839
 43 Pd   -0.00019    0.00379    0.01651
 44 Pd    0.00304    0.00927   -0.01672
 45 Pd    0.00243   -0.00551   -0.02037
 46 Pd   -0.00370    0.00100   -0.00420
 47 Pd   -0.01561    0.00713    0.00990
 48 Au    0.00545    0.00546    0.00804
 49 Pd    0.00754    0.00025    0.00397
 50 Pd   -0.00561    0.00441   -0.00296
 51 Pd   -0.00140    0.00258    0.00003
 52 Pd   -0.00599   -0.00784    0.01083
 53 Pd    0.00757    0.00075    0.00359
 54 Pd    0.00492   -0.00869    0.01571
 55 Au   -0.00389    0.00506    0.01977
 56 Pd    0.00965    0.00077    0.01507
 57 Au   -0.00147   -0.00752    0.00384
 58 Pd   -0.00090   -0.00269   -0.00837
 59 Pd    0.01213   -0.00391   -0.01652
 60 Pd   -0.01785   -0.00487   -0.00054
 61 Pd    0.00543   -0.00241   -0.01781
 62 Au   -0.00669   -0.00197    0.00107
 63 Pd   -0.00853    0.00673    0.00956

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.182    61.182   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    269.941   269.941   1.1% |
Hamiltonian:                                29.185     0.140   0.0% |
 Atomic:                                     2.903     1.205   0.0% |
  XC Correction:                             1.697     1.697   0.0% |
 Calculate atomic Hamiltonians:             19.839    19.839   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.080     0.080   0.0% |
 XC 3D grid:                                 6.220     6.220   0.0% |
LCAO initialization:                       255.413     0.387   0.0% |
 LCAO eigensolver:                           8.542     0.003   0.0% |
  Calculate projections:                     0.125     0.125   0.0% |
  DenseAtomicCorrection:                     0.109     0.109   0.0% |
  Distribute overlap matrix:                 0.045     0.045   0.0% |
  Orbital Layouts:                           0.955     0.955   0.0% |
  Potential matrix:                          7.200     7.200   0.0% |
  Sum over cells:                            0.104     0.104   0.0% |
 LCAO to grid:                             244.268   244.268   1.0% |
 Set positions (LCAO WFS):                   2.216     0.456   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.335     1.335   0.0% |
  ST tci:                                    0.343     0.343   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.712     0.712   0.0% |
Redistribute:                                0.070     0.070   0.0% |
SCF-cycle:                               24863.792  1031.430   4.0% |-|
 Davidson:                               21324.464  4235.774  16.6% |------|
  Apply H:                                1749.948  1716.891   6.7% |--|
   HMM T:                                   33.057    33.057   0.1% |
  Subspace diag:                          3355.877     0.159   0.0% |
   calc_h_matrix:                         2326.749   650.721   2.5% ||
    Apply H:                              1676.028  1641.602   6.4% |--|
     HMM T:                                 34.426    34.426   0.1% |
   diagonalize:                            106.784   106.784   0.4% |
   rotate_psi:                             922.185   922.185   3.6% ||
  calc. matrices:                         7497.512  4093.925  16.0% |-----|
   Apply H:                               3403.587  3337.116  13.1% |----|
    HMM T:                                  66.472    66.472   0.3% |
  diagonalize:                            2756.385  2756.385  10.8% |---|
  rotate_psi:                             1728.968  1728.968   6.8% |--|
 Density:                                 1631.237     0.010   0.0% |
  Atomic density matrices:                   9.188     9.188   0.0% |
  Mix:                                     636.911   636.911   2.5% ||
  Multipole moments:                         0.187     0.187   0.0% |
  Pseudo density:                          984.942   984.933   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              801.363     3.654   0.0% |
  Atomic:                                  153.368   111.196   0.4% |
   XC Correction:                           42.172    42.172   0.2% |
  Calculate atomic Hamiltonians:           492.005   492.005   1.9% ||
  Communicate:                               0.263     0.263   0.0% |
  Poisson:                                   1.873     1.873   0.0% |
  XC 3D grid:                              150.201   150.201   0.6% |
 Orthonormalize:                            75.297     0.004   0.0% |
  calc_s_matrix:                            14.698    14.698   0.1% |
  inverse-cholesky:                          1.145     1.145   0.0% |
  projections:                              39.698    39.698   0.2% |
  rotate_psi_s:                             19.753    19.753   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      83.602    83.602   0.3% |
-------------------------------------------------------------------
Total:                                             25563.898 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 22:08:05 2023
