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

User:   lacmarco@node051.cluster
Date:   Mon Mar 27 11:53:51 2023
Arch:   x86_64
Pid:    69239
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: 254.61 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     Au               
                 Pd     Pd    Pd     PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Pd     Au     Pd     Au           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Pd    PPd    APd    PPd    Pd               
           Pd    PAu    PPd    AAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       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 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 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 Au    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     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    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 Pd     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 Au    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 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     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 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    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 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     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 Pd     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 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    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 Pd     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 11:58:50  -234.712534
iter:   2 12:00:35  -218.548437  -1.32  -1.20
iter:   3 12:02:18  -231.171803  -1.28  -1.27
iter:   4 12:04:02  -206.205260  -1.09  -1.26
iter:   5 12:05:55  -195.847618  -0.87  -1.41
iter:   6 12:08:22  -188.070864  -1.84  -1.71
iter:   7 12:10:11  -184.114761  -2.08  -1.80
iter:   8 12:12:09  -182.838499  -2.39  -1.84
iter:   9 12:14:28  -182.182163  -2.16  -1.93
iter:  10 12:17:45  -182.335535  -2.52  -2.05
iter:  11 12:21:23  -181.672182  -3.04  -2.09
iter:  12 12:24:55  -181.354959  -3.12  -2.17
iter:  13 12:28:26  -181.242100c -3.07  -2.26
iter:  14 12:31:40  -181.215624c -3.19  -2.41
iter:  15 12:34:40  -181.089153c -3.61  -2.45
iter:  16 12:37:49  -181.123035c -3.88  -2.60
iter:  17 12:40:43  -181.115541c -3.83  -2.62
iter:  18 12:43:38  -181.007356c -3.91  -2.67
iter:  19 12:46:33  -180.990368c -3.86  -2.89
iter:  20 12:49:10  -180.987435c -4.61  -3.05
iter:  21 12:51:28  -180.982074c -4.78  -3.09
iter:  22 12:54:00  -180.982165c -4.80  -3.18
iter:  23 12:56:19  -180.989070c -4.81  -3.19
iter:  24 12:58:41  -180.977961c -5.22  -3.18
iter:  25 13:01:30  -180.977851c -5.59  -3.34
iter:  26 13:04:01  -180.978901c -5.20  -3.41
iter:  27 13:05:56  -180.978691c -5.63  -3.53
iter:  28 13:07:50  -180.978059c -6.12  -3.56
iter:  29 13:09:49  -180.979174c -6.07  -3.67
iter:  30 13:11:46  -180.978016c -6.15  -3.67
iter:  31 13:13:53  -180.978223c -6.27  -3.77
iter:  32 13:15:56  -180.978168c -6.41  -3.97
iter:  33 13:18:33  -180.978137c -6.50  -4.07c
iter:  34 13:21:34  -180.977800c -6.59  -4.06c
iter:  35 13:24:35  -180.977859c -6.75  -4.21c
iter:  36 13:27:24  -180.977575c -7.05  -4.31c
iter:  37 13:30:15  -180.977594c -7.47c -4.37c

Converged after 37 iterations.

Dipole moment: (-26.816557, -0.891610, 0.061897) |e|*Ang

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

Kinetic:       -306.563918
Potential:      +39.735252
External:        +0.000000
XC:             +92.029624
Entropy (-ST):   -3.478723
Local:           -4.439191
--------------------------
Free energy:   -182.716955
Extrapolated:  -180.977594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50503    1.46941
  0   470     -0.49451    1.42739
  0   471     -0.47562    1.34717
  0   472     -0.46026    1.27793

  1   469     -0.44816    1.22123
  1   470     -0.43607    1.16305
  1   471     -0.41627    1.06541
  1   472     -0.40683    1.01831


Fermi level: -0.40317

No gap

Forces in eV/Ang:
  0 Pd    0.12091    0.19511   -0.20953
  1 Pd   -0.00726    0.09481   -0.00713
  2 Pd    0.08909   -0.01961   -0.04758
  3 Pd   -0.21298   -0.09598    0.03367
  4 Pd   -0.28969    0.07104    0.25183
  5 Pd   -0.14386    0.21494   -0.09907
  6 Pd    0.03270    0.11579    0.02786
  7 Au    0.10399    0.20757   -0.01373
  8 Pd   -0.00579    0.24188    0.09502
  9 Pd   -0.08998    0.09427    0.16131
 10 Pd   -0.16179    0.08141    0.03255
 11 Au   -0.24524    0.29900    0.19004
 12 Pd    0.11348    0.01212   -0.05413
 13 Au   -0.05096   -0.06044    0.42072
 14 Pd   -0.17263   -0.00994   -0.15886
 15 Pd   -0.22005   -0.12351    0.06930
 16 Au   -0.13308   -0.06556   -0.64327
 17 Au    0.01294   -0.01633   -0.47778
 18 Pd    0.26907    0.06592   -0.10823
 19 Pd   -0.07334   -0.03266   -0.09045
 20 Pd    0.05285    0.00509    0.11498
 21 Au    0.06891   -0.08585    0.22395
 22 Pd   -0.21855   -0.19911    0.38969
 23 Pd   -0.11354   -0.09942    0.29782
 24 Pd   -0.13947   -0.04659    0.25083
 25 Pd   -0.22894   -0.09406    0.02166
 26 Au   -0.10748    0.25036    0.03140
 27 Pd    0.08945    0.08614    0.06987
 28 Au   -0.01253   -0.17019    0.57942
 29 Pd   -0.14879    0.18120    0.06314
 30 Pd   -0.14539    0.08228   -0.16752
 31 Pd   -0.30326   -0.07286   -0.21989
 32 Au    0.00570    0.14664   -0.64689
 33 Au    0.13406   -0.04900   -0.69171
 34 Pd    0.22963    0.09435    0.00470
 35 Pd    0.00904    0.00393    0.10069
 36 Pd    0.06005    0.21761    0.25087
 37 Pd    0.22394    0.04638    0.03575
 38 Au   -0.02468    0.09023    0.41266
 39 Pd    0.26519   -0.17059   -0.05937
 40 Pd    0.18556   -0.08410    0.08425
 41 Pd   -0.06560    0.07209    0.11485
 42 Pd    0.05883    0.02570   -0.02272
 43 Pd   -0.07837   -0.00860   -0.26594
 44 Pd    0.01703    0.00318   -0.12884
 45 Pd    0.05436   -0.13379   -0.07396
 46 Pd    0.13595    0.00818   -0.05129
 47 Pd    0.13039    0.08082   -0.06254
 48 Pd   -0.09084    0.06095   -0.14723
 49 Pd    0.08874   -0.08242   -0.01264
 50 Pd   -0.09475   -0.17297   -0.09295
 51 Pd   -0.01105   -0.23113    0.39012
 52 Pd    0.24940   -0.18644    0.08359
 53 Au    0.07067   -0.08036   -0.18431
 54 Au   -0.10851   -0.21076   -0.03084
 55 Pd    0.29914   -0.29243    0.09721
 56 Pd    0.29250   -0.05438    0.25497
 57 Pd    0.04740   -0.05627    0.04016
 58 Pd   -0.07719   -0.01381    0.12797
 59 Pd    0.00567   -0.03025   -0.12713
 60 Pd   -0.03081    0.06231   -0.26889
 61 Pd    0.08071   -0.13217   -0.06698
 62 Pd    0.19586   -0.02969   -0.08783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714362    0.019511    9.979047    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120310    2.466853    9.999287    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548710   -0.001961    9.995242    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937267    2.447774   10.003367    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.348360    3.283600   12.342015    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944179    0.840618   12.306925    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543070    3.288075   12.319618    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131435    0.839881   12.315459    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539221    1.662436   14.643167    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949567    4.105047   14.649796    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361151    1.646389   14.636921    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.771569    4.125520   14.652669    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226206    4.915956   16.945084    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.790998    2.451328   16.992570    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.941302    2.456378   16.934612    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.517795    4.902393   10.006930    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.945257    7.365560    9.935673    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.378623    4.913111    9.952222    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.823000    7.378708    9.989177    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.207524    8.187974   12.307788    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801378    5.734377   12.328330    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.384221    8.182655   12.339228    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.936710    5.713957   12.355802    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365975    6.543050   14.663447    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.782147    9.005706   14.658748    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.191964    6.543586   14.635831    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.622874    9.035400   14.636805    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.386274    0.008614   16.957485    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.632369    7.355097   17.008440    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.524922    0.018120   16.956811    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.781555    7.380344   16.933746    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.347003   -0.007286    9.978011    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.796664    2.472036    9.935311    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.878149   -0.004900    9.930829    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.306470    2.466807   10.000470    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.703175    3.276890   12.326902    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.289513    0.840885   12.341920    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.237252    3.281134   12.320407    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.793626    0.828147   12.358099    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.241377    1.621189   14.627728    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.652179    4.087210   14.642090    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.695712    1.645457   14.645150    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.126919    4.098190   14.631394    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531964    4.913884   16.923904    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.122740    2.457690   16.937614    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.707708    4.901365   16.943102    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.297102    2.458190   16.945368    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.227897    4.922826    9.993746    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.624539    7.378211    9.985277    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.711146    4.906502    9.998736    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.111561    7.354819    9.990705    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.538695    8.168127   12.355845    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.145976    5.715224   12.325191    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.059454    8.183204   12.298402    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.622772    5.712792   12.313749    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.082302    6.523749   14.643386    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.500402    9.004926   14.659163    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544541    6.547365   14.637681    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.950846    9.008983   14.646462    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702839   -0.003025   16.937785    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955484    7.378347   16.923609    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.872814   -0.013217   16.943799    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.140622    7.369147   16.941714    ( 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 13:34:56  -201.527550  -1.38
iter:   2 13:37:14  -247.110387  -1.00  -1.67
iter:   3 13:39:38  -186.502795  -1.64  -1.43
iter:   4 13:42:03  -182.400521  -2.32  -2.07
iter:   5 13:44:27  -181.685846  -2.88  -2.34
iter:   6 13:46:51  -181.458703  -3.08  -2.47
iter:   7 13:49:14  -181.430051c -3.50  -2.58
iter:   8 13:51:31  -181.414224c -3.86  -2.61
iter:   9 13:53:55  -181.361481c -3.85  -2.66
iter:  10 13:56:18  -181.312332c -3.99  -2.77
iter:  11 13:58:42  -181.306693c -4.35  -3.00
iter:  12 14:01:05  -181.302276c -4.93  -3.08
iter:  13 14:03:30  -181.303708c -5.03  -3.15
iter:  14 14:05:54  -181.308386c -4.72  -3.18
iter:  15 14:08:18  -181.301251c -4.94  -3.12
iter:  16 14:10:44  -181.297460c -5.02  -3.30
iter:  17 14:13:09  -181.296721c -5.64  -3.42
iter:  18 14:15:34  -181.296251c -5.74  -3.51
iter:  19 14:17:58  -181.295786c -5.63  -3.54
iter:  20 14:20:23  -181.295920c -5.75  -3.71
iter:  21 14:22:50  -181.297001c -5.65  -3.62
iter:  22 14:25:15  -181.295032c -6.04  -3.68
iter:  23 14:27:39  -181.295329c -6.23  -3.93
iter:  24 14:29:51  -181.295155c -6.57  -4.04c
iter:  25 14:31:57  -181.295337c -6.73  -4.11c
iter:  26 14:34:02  -181.295291c -6.96  -4.14c
iter:  27 14:36:04  -181.295665c -6.89  -4.20c
iter:  28 14:38:05  -181.295298c -6.92  -4.14c
iter:  29 14:40:22  -181.295574c -6.97  -4.22c
iter:  30 14:43:05  -181.295538c -7.37  -4.45c
iter:  31 14:45:55  -181.295640c -7.64c -4.53c

Converged after 31 iterations.

Dipole moment: (-31.533373, -0.239723, 0.074209) |e|*Ang

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

Kinetic:       -318.440167
Potential:      +49.505394
External:        +0.000000
XC:             +93.847673
Entropy (-ST):   -3.488171
Local:           -4.464455
--------------------------
Free energy:   -183.039726
Extrapolated:  -181.295640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51344    1.48317
  0   470     -0.50105    1.43427
  0   471     -0.47914    1.34136
  0   472     -0.46446    1.27493

  1   469     -0.45557    1.23340
  1   470     -0.43734    1.14557
  1   471     -0.41922    1.05596
  1   472     -0.40907    1.00525


Fermi level: -0.40802

No gap

Forces in eV/Ang:
  0 Pd    0.06305    0.03159    0.00108
  1 Pd   -0.00168    0.03920   -0.01127
  2 Pd   -0.00915    0.00083   -0.05030
  3 Pd   -0.06119   -0.00130    0.01983
  4 Pd    0.00197    0.07296   -0.04797
  5 Pd   -0.00556    0.02852   -0.03495
  6 Pd   -0.02480    0.02990    0.03440
  7 Au   -0.01161    0.00483    0.05215
  8 Pd   -0.08327    0.11271   -0.02387
  9 Pd   -0.04734    0.04218    0.17173
 10 Pd    0.03220    0.10144    0.13597
 11 Au   -0.04252   -0.11157    0.20383
 12 Pd    0.07957   -0.04578   -0.03053
 13 Au    0.05161   -0.03301    0.14036
 14 Pd   -0.07788   -0.00395   -0.05532
 15 Pd   -0.03830   -0.04565    0.04808
 16 Au    0.02033   -0.04605   -0.17181
 17 Au   -0.04804    0.04903   -0.13402
 18 Pd    0.02056    0.03804   -0.02376
 19 Pd    0.03233    0.01861    0.03261
 20 Pd   -0.12345   -0.06154   -0.07109
 21 Au   -0.09798   -0.03706   -0.10327
 22 Pd    0.06614    0.00592   -0.02566
 23 Pd   -0.12400   -0.02861    0.15327
 24 Pd   -0.04275    0.05414    0.03311
 25 Pd    0.08980    0.07446    0.06612
 26 Au    0.02178   -0.11471    0.05501
 27 Pd    0.00043   -0.01670    0.02337
 28 Au    0.02062    0.01348    0.19358
 29 Pd   -0.04109    0.04496    0.04744
 30 Pd   -0.03645    0.04161   -0.04272
 31 Pd   -0.01052    0.03304   -0.04867
 32 Au    0.01065   -0.05564   -0.17446
 33 Au   -0.04472    0.02845   -0.15566
 34 Pd    0.07894    0.02426    0.02952
 35 Pd    0.08438    0.02834    0.07432
 36 Pd    0.01354   -0.06607   -0.06255
 37 Pd   -0.10337   -0.04337   -0.01327
 38 Au    0.03009    0.05379   -0.18505
 39 Pd   -0.00514    0.11099    0.15211
 40 Pd   -0.00866   -0.02563    0.04494
 41 Pd    0.06976    0.00268    0.04243
 42 Pd    0.03900   -0.04503   -0.04600
 43 Pd   -0.05046   -0.00071   -0.13651
 44 Pd   -0.01981    0.01088   -0.05101
 45 Pd    0.04047   -0.07149    0.00403
 46 Pd    0.01800   -0.02513    0.00454
 47 Pd    0.05225    0.03036   -0.05355
 48 Pd   -0.01777   -0.01985   -0.08542
 49 Pd    0.02725   -0.01023    0.02342
 50 Pd   -0.02699   -0.05897   -0.01966
 51 Pd    0.08621   -0.00936   -0.04941
 52 Pd   -0.01447   -0.06935    0.02997
 53 Au   -0.02172   -0.04123    0.04419
 54 Au    0.08421    0.05032    0.04159
 55 Pd   -0.00935    0.01950    0.02449
 56 Pd   -0.04215   -0.05626    0.11629
 57 Pd    0.02678   -0.04110    0.05719
 58 Pd    0.05297   -0.02106    0.00022
 59 Pd   -0.02817    0.01629   -0.02147
 60 Pd   -0.01763    0.01933   -0.10425
 61 Pd    0.05970    0.00982    0.04677
 62 Pd    0.05519   -0.03688   -0.01017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723398    0.026092    9.975971    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120008    2.472772    9.997894    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549027   -0.002165    9.988779    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.927037    2.446161   10.006142    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.344161    3.293005   12.340390    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941349    0.847152   12.301427    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540741    3.293252   12.323966    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131699    0.843601   12.321196    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529637    1.678983   14.641896    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942795    4.111297   14.671843    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362352    1.659199   14.652923    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.762976    4.117362   14.678815    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237013    4.910921   16.940777    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796105    2.446640   17.015000    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.929785    2.455777   16.925878    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.510068    4.895301   10.013471    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.945544    7.359307    9.906258    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.373342    4.918453    9.929644    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.829454    7.384053    9.984814    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.210091    8.189597   12.310125    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788108    5.727436   12.321979    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.374099    8.177117   12.330871    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.940916    5.711592   12.358826    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.350101    6.538269   14.685473    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.775142    9.011169   14.666354    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198709    6.550640   14.643702    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.623716    9.026142   14.643558    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.387690    0.008026   16.961217    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.634529    7.354036   17.039362    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.517964    0.026014   16.963186    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.775178    7.386345   16.926316    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.341173   -0.004631    9.969103    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.797966    2.467931    9.905538    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.875097   -0.002404    9.902516    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.318979    2.471015   10.003908    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.712936    3.280181   12.336914    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.291973    0.836674   12.338618    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.228883    3.276897   12.319440    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796680    0.835659   12.343298    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.244840    1.631241   14.644167    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.654024    4.083003   14.648501    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702666    1.646863   14.651743    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.132264    4.093448   14.625801    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.525013    4.913672   16.904276    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.120741    2.458980   16.929829    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.713153    4.891170   16.942433    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.301231    2.455449   16.945103    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.235846    4.927522    9.986684    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.621125    7.376879    9.973288    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.715609    4.904077   10.001215    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.107037    7.345454    9.987044    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.548357    8.163530   12.356167    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.148134    5.704469   12.329886    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.058056    8.177275   12.300627    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.630718    5.715312   12.318021    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.085803    6.521508   14.647664    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.500062    8.997680   14.676317    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548319    6.541819   14.644816    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.955708    9.006370   14.648441    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.699713   -0.001629   16.933395    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.953003    7.381503   16.907615    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.880855   -0.014115   16.948110    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.149906    7.364488   16.939214    ( 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 14:50:03  -185.692486  -2.10
iter:   2 14:52:55  -204.446810  -1.63  -2.00
iter:   3 14:55:51  -182.746974  -2.18  -1.69
iter:   4 14:58:32  -181.542203  -2.91  -2.35
iter:   5 15:01:00  -181.409654  -3.55  -2.72
iter:   6 15:03:28  -181.385018c -3.90  -2.86
iter:   7 15:05:54  -181.368820c -4.42  -2.95
iter:   8 15:08:20  -181.360176c -4.56  -3.04
iter:   9 15:10:48  -181.363197c -4.70  -3.18
iter:  10 15:13:14  -181.353312c -4.82  -3.16
iter:  11 15:15:41  -181.353547c -5.37  -3.41
iter:  12 15:18:08  -181.352190c -5.62  -3.45
iter:  13 15:20:34  -181.352560c -5.53  -3.55
iter:  14 15:23:01  -181.351691c -5.49  -3.60
iter:  15 15:25:27  -181.351579c -6.06  -3.62
iter:  16 15:27:58  -181.350978c -6.17  -3.77
iter:  17 15:30:27  -181.350902c -6.42  -3.75
iter:  18 15:32:57  -181.350633c -6.31  -3.89
iter:  19 15:35:27  -181.350424c -6.27  -3.87
iter:  20 15:37:59  -181.350417c -6.61  -4.10c
iter:  21 15:40:31  -181.350839c -6.40  -4.07c
iter:  22 15:43:00  -181.350421c -6.96  -4.14c
iter:  23 15:45:30  -181.350629c -6.91  -4.33c
iter:  24 15:47:59  -181.350574c -7.42c -4.49c

Converged after 24 iterations.

Dipole moment: (-31.672118, -1.290806, 0.080910) |e|*Ang

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

Kinetic:       -322.919936
Potential:      +53.205068
External:        +0.000000
XC:             +94.605594
Entropy (-ST):   -3.488957
Local:           -4.496822
--------------------------
Free energy:   -183.095052
Extrapolated:  -181.350574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51874    1.48586
  0   470     -0.50766    1.44241
  0   471     -0.48326    1.33920
  0   472     -0.46970    1.27788

  1   469     -0.46192    1.24165
  1   470     -0.43983    1.13523
  1   471     -0.42353    1.05450
  1   472     -0.41149    0.99434


Fermi level: -0.41262

No gap

Forces in eV/Ang:
  0 Pd    0.01626   -0.00626    0.00419
  1 Pd   -0.00005   -0.00609   -0.01510
  2 Pd   -0.02266    0.00676   -0.03394
  3 Pd   -0.00042    0.02921   -0.00661
  4 Pd    0.02919    0.02026   -0.04110
  5 Pd    0.05435   -0.01648    0.05714
  6 Pd    0.03863   -0.00271    0.02289
  7 Au   -0.01683   -0.06433    0.00257
  8 Pd    0.02963   -0.04597   -0.05253
  9 Pd    0.04157    0.01001    0.03708
 10 Pd    0.02175   -0.02723    0.00244
 11 Au   -0.00385    0.01801    0.06239
 12 Pd    0.06564   -0.01340    0.02238
 13 Au    0.02557   -0.03610    0.14593
 14 Pd   -0.02567   -0.01427    0.03597
 15 Pd    0.01502   -0.00409    0.00953
 16 Au   -0.00702    0.02036   -0.09406
 17 Au   -0.00300   -0.01759   -0.08481
 18 Pd   -0.01877    0.01995   -0.01383
 19 Pd   -0.02415    0.00424    0.03115
 20 Pd   -0.02105   -0.03568    0.01678
 21 Au    0.01292   -0.02894   -0.07200
 22 Pd    0.04114    0.02164   -0.06557
 23 Pd    0.03248   -0.04683   -0.00312
 24 Pd    0.01055    0.01723   -0.06870
 25 Pd    0.01318   -0.00176    0.01940
 26 Au    0.00674    0.01463    0.05529
 27 Pd   -0.02278   -0.02526    0.03471
 28 Au    0.02381    0.02049    0.10760
 29 Pd   -0.00188    0.00363    0.01419
 30 Pd    0.01790    0.01556    0.01324
 31 Pd    0.01970   -0.00116   -0.01506
 32 Au   -0.00529    0.01739   -0.09750
 33 Au   -0.00549   -0.02160   -0.07363
 34 Pd    0.01767    0.00833    0.03382
 35 Pd   -0.01921   -0.00828    0.04461
 36 Pd   -0.02611   -0.03153   -0.04226
 37 Pd   -0.06345    0.01544   -0.01249
 38 Au   -0.00325   -0.03156   -0.05354
 39 Pd   -0.04564    0.01199    0.02180
 40 Pd   -0.02834    0.01176   -0.02693
 41 Pd   -0.00387   -0.01608   -0.02223
 42 Pd   -0.03840    0.01193   -0.02870
 43 Pd   -0.03709   -0.00373    0.01585
 44 Pd   -0.02396    0.00593    0.03113
 45 Pd    0.02282   -0.01545    0.01996
 46 Pd    0.01463   -0.02372    0.06044
 47 Pd    0.01079   -0.00632   -0.01546
 48 Pd    0.01789   -0.00985   -0.03947
 49 Pd   -0.00776    0.00906    0.00425
 50 Pd   -0.00264   -0.00266    0.01267
 51 Pd   -0.02199    0.02212   -0.09642
 52 Pd   -0.00445    0.04584    0.02650
 53 Au    0.05259    0.05619    0.01350
 54 Au   -0.03883   -0.00209    0.02140
 55 Pd   -0.03021    0.01293    0.05452
 56 Pd   -0.02614    0.04129   -0.04962
 57 Pd   -0.03890    0.00870   -0.06931
 58 Pd    0.00082    0.04064   -0.07103
 59 Pd   -0.02222    0.02480    0.04239
 60 Pd   -0.01401    0.00839    0.04246
 61 Pd    0.03141    0.01747    0.06919
 62 Pd   -0.01020   -0.03014    0.05166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.728455    0.027960    9.974855    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119888    2.474128    9.995641    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546699   -0.001480    9.982613    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.923218    2.448864   10.006292    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.345442    3.298486   12.335811    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946545    0.847845   12.306310    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544790    3.294862   12.328107    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130105    0.837685   12.323175    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530307    1.679222   14.635528    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.945458    4.114682   14.683425    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364783    1.660034   14.658110    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.759125    4.118081   14.694757    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.248501    4.907847   16.941994    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.800531    2.440703   17.040626    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.922684    2.453850   16.927052    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.508826    4.892277   10.016803    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.944343    7.359661    9.884026    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.371445    4.917885    9.911120    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.830028    7.388265    9.981488    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.207716    8.190482   12.314261    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781788    5.721095   12.322477    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.372853    8.171702   12.320477    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.946383    5.712817   12.353161    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.348872    6.530887   14.692679    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.773849    9.014716   14.661219    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.201544    6.552225   14.648457    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.624419    9.025964   14.652317    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.385677    0.005105   16.966732    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.637991    7.355610   17.063457    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.515161    0.029415   16.967006    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.774934    7.390281   16.925124    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.340782   -0.004219    9.963898    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.797740    2.469279    9.882774    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.873972   -0.004413    9.882904    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.325607    2.473588   10.009011    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.713580    3.280185   12.345599    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.289776    0.832356   12.333395    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.219513    3.277637   12.317771    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.797122    0.834419   12.333822    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.241283    1.635118   14.651503    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.651794    4.082876   14.647467    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704062    1.645594   14.651430    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.129451    4.093547   14.620608    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.518221    4.913132   16.899422    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.117324    2.460087   16.930808    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.717701    4.885819   16.944382    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.304676    2.451810   16.952106    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.239954    4.928438    9.982508    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.621949    7.375501    9.964474    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.716308    4.904165   10.002424    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.105051    7.341756    9.987159    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.548571    8.164039   12.345993    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.149077    5.706132   12.334749    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.064185    8.181977   12.302298    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.628073    5.715112   12.321765    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.084222    6.521414   14.655811    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.497799    9.000286   14.676343    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544938    6.541017   14.638766    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957003    9.010421   14.640935    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696131    0.001663   16.936745    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950477    7.383662   16.907030    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.887298   -0.012728   16.957480    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.152113    7.359379   16.944373    ( 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 15:51:33  -181.839436  -2.77
iter:   2 15:54:00  -184.241431  -2.65  -2.48
iter:   3 15:56:28  -181.600960  -2.99  -2.10
iter:   4 15:58:37  -181.387242  -3.94  -2.68
iter:   5 16:00:42  -181.382168c -4.56  -3.18
iter:   6 16:02:46  -181.379783c -4.83  -3.25
iter:   7 16:04:51  -181.375998c -5.18  -3.33
iter:   8 16:06:55  -181.375189c -5.14  -3.48
iter:   9 16:09:13  -181.374598c -5.70  -3.61
iter:  10 16:12:12  -181.374478c -5.96  -3.68
iter:  11 16:15:09  -181.374252c -5.74  -3.76
iter:  12 16:18:08  -181.375737c -6.01  -3.91
iter:  13 16:21:07  -181.374031c -6.14  -3.73
iter:  14 16:24:05  -181.373884c -6.67  -3.94
iter:  15 16:27:02  -181.373771c -7.00  -4.14c
iter:  16 16:29:44  -181.373683c -6.98  -4.17c
iter:  17 16:32:13  -181.373467c -6.75  -4.26c
iter:  18 16:34:41  -181.373776c -6.88  -4.36c
iter:  19 16:37:10  -181.373503c -7.26  -4.25c
iter:  20 16:39:35  -181.373516c -7.65c -4.45c

Converged after 20 iterations.

Dipole moment: (-30.665576, -1.650824, 0.081489) |e|*Ang

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

Kinetic:       -327.711983
Potential:      +57.206752
External:        +0.000000
XC:             +95.378362
Entropy (-ST):   -3.483712
Local:           -4.504791
--------------------------
Free energy:   -183.115373
Extrapolated:  -181.373516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52117    1.48378
  0   470     -0.51139    1.44544
  0   471     -0.48688    1.34211
  0   472     -0.47212    1.27535

  1   469     -0.46449    1.23978
  1   470     -0.44091    1.12594
  1   471     -0.42635    1.05376
  1   472     -0.41379    0.99102


Fermi level: -0.41559

No gap

Forces in eV/Ang:
  0 Pd   -0.01971   -0.00854   -0.01087
  1 Pd    0.00293   -0.01779    0.01718
  2 Pd    0.00807    0.00735    0.00738
  3 Pd    0.02190    0.00455    0.00333
  4 Pd    0.04547   -0.01817   -0.02368
  5 Pd    0.02687   -0.02713    0.01859
  6 Pd    0.02760   -0.02321    0.00742
  7 Au    0.00842   -0.00985   -0.04581
  8 Pd    0.04424   -0.04323   -0.00902
  9 Pd    0.03595   -0.01333   -0.02681
 10 Pd    0.04374   -0.01854    0.00296
 11 Au    0.02222   -0.01359    0.03007
 12 Pd    0.05307    0.00309    0.03917
 13 Au    0.00155   -0.03038    0.07160
 14 Pd    0.00887   -0.02483    0.04137
 15 Pd    0.02261    0.02294    0.00227
 16 Au   -0.00443    0.01401   -0.04327
 17 Au    0.02081   -0.00077   -0.03295
 18 Pd   -0.01032   -0.01732   -0.00522
 19 Pd    0.02633   -0.02199   -0.00277
 20 Pd    0.02362   -0.01047    0.00430
 21 Au    0.00063   -0.03590   -0.02639
 22 Pd    0.01158    0.02425   -0.06888
 23 Pd    0.03822    0.02747   -0.04646
 24 Pd    0.00157   -0.03261   -0.03264
 25 Pd   -0.00260    0.00036    0.02710
 26 Au    0.00120   -0.00521    0.03749
 27 Pd    0.00009   -0.00916    0.03340
 28 Au    0.00217    0.00699    0.04253
 29 Pd   -0.00607   -0.01478    0.00168
 30 Pd    0.03704    0.01821    0.01136
 31 Pd    0.00719   -0.00089   -0.00278
 32 Au    0.00843    0.00972   -0.03110
 33 Au    0.00770    0.00193   -0.02857
 34 Pd   -0.02250   -0.00889    0.03278
 35 Pd   -0.03666   -0.02451   -0.00729
 36 Pd   -0.04767   -0.00107   -0.03139
 37 Pd   -0.04564    0.00232   -0.00943
 38 Au    0.01903    0.02133   -0.03075
 39 Pd   -0.05552   -0.00643   -0.01246
 40 Pd   -0.04443   -0.00461   -0.01508
 41 Pd   -0.04100   -0.01246   -0.01946
 42 Pd   -0.02041    0.00458    0.00544
 43 Pd   -0.01745    0.00164    0.04612
 44 Pd   -0.00256   -0.01013    0.02521
 45 Pd   -0.00610    0.01077    0.02539
 46 Pd    0.00149   -0.00429    0.04348
 47 Pd   -0.01680   -0.00523    0.00919
 48 Pd    0.01620    0.00555    0.02706
 49 Pd   -0.01325    0.01211    0.01888
 50 Pd    0.00652    0.00915    0.00604
 51 Pd    0.00212    0.02210   -0.08887
 52 Pd   -0.02179    0.05371   -0.00487
 53 Au   -0.03528    0.00412    0.00535
 54 Au   -0.03389    0.03425   -0.01156
 55 Pd   -0.04921    0.04184    0.04487
 56 Pd    0.01862    0.04079   -0.02153
 57 Pd   -0.01235    0.05498   -0.05534
 58 Pd   -0.02242    0.00255   -0.04718
 59 Pd    0.00347   -0.00434    0.02216
 60 Pd   -0.01583    0.01397    0.02477
 61 Pd   -0.00948   -0.01263    0.02262
 62 Pd   -0.01372    0.00899    0.03168

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.729163    0.028552    9.972212    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120222    2.472976    9.996966    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546914   -0.000110    9.979956    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.923198    2.450513   10.007261    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352086    3.299649   12.330059    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952464    0.845134   12.310492    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550430    3.292924   12.331732    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130705    0.834120   12.318074    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535834    1.675338   14.631129    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951031    4.115170   14.687921    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372510    1.659505   14.663203    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.759358    4.115347   14.710300    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.263225    4.906192   16.947747    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.803491    2.432782   17.066337    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.919058    2.449187   16.932446    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.510443    4.893254   10.019617    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.943125    7.360997    9.863008    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.372928    4.918262    9.894363    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.829772    7.388397    9.978531    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.210881    8.187834   12.316039    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.780551    5.715655   12.322488    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.370968    8.163068   12.310698    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.951118    5.716575   12.340900    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.351703    6.530879   14.692297    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.772445    9.012245   14.655188    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.203323    6.553967   14.655787    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.624997    9.023891   14.662870    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.385005    0.002356   16.974778    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.640199    7.357154   17.085407    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.511934    0.029959   16.969931    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.779374    7.395671   16.925153    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.340731   -0.003814    9.959758    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.799076    2.470815    9.863270    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.874221   -0.004709    9.865408    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.327152    2.474074   10.016710    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.709808    3.277009   12.349944    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282051    0.829707   12.325965    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207336    3.277738   12.315483    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.800577    0.838123   12.322972    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.231989    1.637295   14.655313    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.644496    4.081504   14.645690    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699563    1.643387   14.649370    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125907    4.093613   14.618241    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.511504    4.913095   16.901179    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.115104    2.459272   16.933853    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.719667    4.883478   16.948927    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.307109    2.449122   16.961720    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.240511    4.928775    9.980940    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.624217    7.375531    9.962711    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.715322    4.905632   10.006132    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.104435    7.340033    9.987557    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.550349    8.166819   12.328314    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.146667    5.713288   12.336946    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.061572    8.183871   12.304104    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.622906    5.720393   12.322352    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.076789    6.527165   14.666855    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.499596    9.006499   14.675680    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.542107    6.548020   14.628792    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954921    9.012278   14.630813    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.694567    0.002711   16.940905    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.946603    7.387199   16.908079    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.890006   -0.014149   16.965716    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.152472    7.357708   16.951057    ( 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 16:43:10  -181.904692  -2.67
iter:   2 16:45:37  -183.180894  -2.73  -2.45
iter:   3 16:48:04  -181.814528  -3.00  -2.23
iter:   4 16:50:32  -181.406635  -3.87  -2.50
iter:   5 16:52:58  -181.397196c -4.58  -3.10
iter:   6 16:55:24  -181.393382c -4.82  -3.23
iter:   7 16:57:50  -181.390424c -4.87  -3.30
iter:   8 17:00:16  -181.389366c -5.16  -3.46
iter:   9 17:02:43  -181.388997c -5.77  -3.58
iter:  10 17:05:12  -181.388828c -5.72  -3.65
iter:  11 17:07:42  -181.390026c -5.65  -3.69
iter:  12 17:10:10  -181.388382c -6.16  -3.74
iter:  13 17:12:39  -181.388263c -6.55  -3.92
iter:  14 17:15:07  -181.388292c -6.68  -4.00
iter:  15 17:17:38  -181.388111c -6.62  -4.09c
iter:  16 17:20:06  -181.387958c -6.83  -4.15c
iter:  17 17:22:34  -181.388114c -7.06  -4.26c
iter:  18 17:25:02  -181.387892c -7.20  -4.27c
iter:  19 17:27:31  -181.387974c -7.33  -4.35c
iter:  20 17:29:55  -181.387999c -7.14  -4.45c
iter:  21 17:32:02  -181.388010c -7.39  -4.58c
iter:  22 17:34:08  -181.387990c -7.89c -4.69c

Converged after 22 iterations.

Dipole moment: (-29.158550, -1.668419, 0.080316) |e|*Ang

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

Kinetic:       -331.011575
Potential:      +59.870400
External:        +0.000000
XC:             +96.009849
Entropy (-ST):   -3.478946
Local:           -4.517191
--------------------------
Free energy:   -183.127463
Extrapolated:  -181.387990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52275    1.48058
  0   470     -0.51364    1.44478
  0   471     -0.49062    1.34793
  0   472     -0.47453    1.27535

  1   469     -0.46564    1.23377
  1   470     -0.44144    1.11665
  1   471     -0.42942    1.05705
  1   472     -0.41551    0.98755


Fermi level: -0.41800

No gap

Forces in eV/Ang:
  0 Pd   -0.02802   -0.02127   -0.01951
  1 Pd    0.00586    0.00190    0.03135
  2 Pd    0.01846   -0.00335    0.02437
  3 Pd    0.03358   -0.00120    0.00459
  4 Pd    0.01187   -0.01963    0.00576
  5 Pd    0.01217   -0.01737   -0.00120
  6 Pd    0.00174    0.00807   -0.00051
  7 Au   -0.00669   -0.00762   -0.01481
  8 Pd    0.01075   -0.02174    0.02910
  9 Pd   -0.00289    0.00132   -0.05466
 10 Pd    0.01349   -0.01717    0.00130
 11 Au    0.01705    0.01067    0.01072
 12 Pd    0.01875   -0.00802    0.04940
 13 Au    0.00297   -0.00623    0.02193
 14 Pd    0.02224   -0.01948    0.02088
 15 Pd    0.01517    0.01681   -0.00099
 16 Au    0.01095    0.00722   -0.03024
 17 Au    0.02056    0.00341   -0.00948
 18 Pd   -0.00233   -0.02129   -0.00489
 19 Pd   -0.01147   -0.00149   -0.01551
 20 Pd    0.03390    0.00930    0.01177
 21 Au    0.02452    0.02061   -0.01276
 22 Pd   -0.02314   -0.01825   -0.02895
 23 Pd    0.01677    0.02938   -0.05420
 24 Pd   -0.00604   -0.01221   -0.01612
 25 Pd   -0.01655   -0.02574    0.01724
 26 Au    0.00483    0.01045    0.01918
 27 Pd    0.00924   -0.00520    0.03708
 28 Au    0.00306    0.00475    0.01639
 29 Pd   -0.00400   -0.01438   -0.00743
 30 Pd    0.02446    0.01014    0.01755
 31 Pd    0.01262    0.00079    0.00118
 32 Au    0.00539    0.00178   -0.01045
 33 Au    0.00062    0.01137   -0.02270
 34 Pd   -0.03569   -0.00684    0.00516
 35 Pd   -0.03097    0.00550   -0.02101
 36 Pd   -0.00141    0.00782   -0.00354
 37 Pd    0.01365    0.02282    0.00006
 38 Au   -0.01504   -0.01539   -0.01162
 39 Pd   -0.00590   -0.01517   -0.00589
 40 Pd   -0.01120   -0.00529    0.00060
 41 Pd   -0.03220   -0.01198   -0.00528
 42 Pd   -0.00187    0.00960    0.02628
 43 Pd   -0.00022    0.00384    0.00315
 44 Pd    0.00697   -0.01632   -0.01561
 45 Pd   -0.01247    0.01424    0.00932
 46 Pd   -0.00806   -0.00034    0.00635
 47 Pd   -0.02477   -0.00480    0.00628
 48 Pd    0.00316    0.01373    0.02932
 49 Pd   -0.00270    0.00002    0.03276
 50 Pd    0.00628    0.02357   -0.01250
 51 Pd   -0.02382    0.02329   -0.05584
 52 Pd   -0.02211    0.00400   -0.00433
 53 Au    0.00215    0.01914    0.01583
 54 Au   -0.00688   -0.02738    0.00895
 55 Pd   -0.02224    0.01081    0.01977
 56 Pd    0.01524    0.01304   -0.02179
 57 Pd    0.00525    0.01754   -0.01375
 58 Pd   -0.01636   -0.00141   -0.00874
 59 Pd    0.00839   -0.00959   -0.01936
 60 Pd   -0.00482    0.00511   -0.02025
 61 Pd   -0.02012   -0.01159   -0.00885
 62 Pd   -0.01819    0.02440    0.00640

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.726441    0.026079    9.968783    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121103    2.473155   10.001279    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549054   -0.000028    9.981429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.927137    2.451295   10.008263    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356171    3.298347   12.328024    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956732    0.841981   12.312201    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552811    3.293669   12.333467    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129631    0.831042   12.315000    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538721    1.671524   14.632676    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952580    4.116061   14.684083    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377331    1.657511   14.666227    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.761241    4.115293   14.719437    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.272111    4.903968   16.956291    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.805673    2.428600   17.080951    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.919800    2.444840   16.936985    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.512846    4.895329   10.020955    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.944275    7.362284    9.849216    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.375693    4.918997    9.885227    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.829319    7.386230    9.976495    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.210194    8.187044   12.315260    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783322    5.714108   12.323738    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.373046    8.162376   12.303907    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.950656    5.715620   12.331988    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.354226    6.533827   14.686233    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.770946    9.010582   14.650391    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.202603    6.551640   14.661301    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.626112    9.023920   14.670120    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.385707    0.000264   16.983072    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.641861    7.358688   17.098008    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.509961    0.028681   16.970498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.783988    7.399354   16.927331    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.342582   -0.003318    9.957911    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.800232    2.471339    9.852549    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.873919   -0.003360    9.854191    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.323840    2.473670   10.020598    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704902    3.276896   12.349848    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.279191    0.828892   12.322000    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203520    3.280728   12.314470    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.799821    0.837181   12.315603    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.227596    1.637069   14.657403    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.640230    4.080303   14.645215    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.694363    1.640864   14.648070    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124308    4.094724   14.620189    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.508331    4.913536   16.901113    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.114803    2.457003   16.932689    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.719328    4.883762   16.951936    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.307196    2.447639   16.966551    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.237998    4.928419    9.980562    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625454    7.377077    9.964704    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.714793    4.906123   10.011995    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.104789    7.342082    9.985992    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.548094    8.171055   12.313376    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.142777    5.716109   12.337752    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.061717    8.187560   12.307383    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.620491    5.718690   12.324459    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.070974    6.530728   14.674064    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.501479    9.010328   14.672832    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541572    6.552317   14.623261    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.952535    9.013119   14.625391    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.694611    0.002273   16.940024    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.944363    7.389306   16.905341    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.889176   -0.015818   16.968580    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.150495    7.359676   16.954708    ( 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 17:37:11  -181.641083  -2.99
iter:   2 17:39:16  -182.037819  -3.07  -2.62
iter:   3 17:41:23  -181.694366c -3.36  -2.45
iter:   4 17:43:28  -181.401802  -4.07  -2.55
iter:   5 17:45:34  -181.397105c -4.88  -3.24
iter:   6 17:48:27  -181.394559c -5.12  -3.39
iter:   7 17:51:28  -181.393023c -5.15  -3.50
iter:   8 17:54:30  -181.393038c -5.61  -3.66
iter:   9 17:57:31  -181.392664c -6.09  -3.74
iter:  10 18:00:33  -181.394511c -5.91  -3.79
iter:  11 18:03:36  -181.392911c -6.01  -3.68
iter:  12 18:06:37  -181.392751c -6.47  -3.99
iter:  13 18:09:20  -181.392781c -6.75  -4.10c
iter:  14 18:11:51  -181.392724c -7.06  -4.12c
iter:  15 18:14:21  -181.392542c -6.97  -4.20c
iter:  16 18:16:49  -181.392784c -7.07  -4.27c
iter:  17 18:19:19  -181.392542c -7.14  -4.18c
iter:  18 18:21:50  -181.392494c -7.26  -4.41c
iter:  19 18:24:19  -181.392525c -7.51c -4.51c

Converged after 19 iterations.

Dipole moment: (-28.436151, -1.419696, 0.077759) |e|*Ang

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

Kinetic:       -333.436575
Potential:      +61.916751
External:        +0.000000
XC:             +96.383019
Entropy (-ST):   -3.477177
Local:           -4.517133
--------------------------
Free energy:   -183.131114
Extrapolated:  -181.392525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52359    1.47833
  0   470     -0.51457    1.44281
  0   471     -0.49268    1.35068
  0   472     -0.47608    1.27591

  1   469     -0.46623    1.22983
  1   470     -0.44222    1.11348
  1   471     -0.43142    1.05989
  1   472     -0.41704    0.98806


Fermi level: -0.41943

No gap

Forces in eV/Ang:
  0 Pd   -0.01122   -0.00181   -0.02581
  1 Pd    0.00696    0.00635    0.02396
  2 Pd    0.01195    0.00103    0.01726
  3 Pd    0.01858   -0.00159    0.00913
  4 Pd   -0.00024   -0.00694    0.02071
  5 Pd   -0.02825    0.00836    0.00769
  6 Pd   -0.02529   -0.00815    0.01066
  7 Au    0.00750    0.03724    0.01722
  8 Pd   -0.01311    0.00910    0.01321
  9 Pd   -0.01610   -0.00116   -0.03423
 10 Pd   -0.00313    0.00691    0.01092
 11 Au   -0.01585    0.00328    0.01019
 12 Pd   -0.01169   -0.00094    0.03778
 13 Au   -0.00731    0.01151   -0.02107
 14 Pd    0.02130    0.00409   -0.00626
 15 Pd    0.00464    0.00521   -0.00682
 16 Au    0.00899   -0.00339   -0.00206
 17 Au    0.00517    0.00024    0.02028
 18 Pd    0.01279   -0.01203   -0.00923
 19 Pd    0.01137   -0.00434    0.00643
 20 Pd    0.00063    0.01301    0.01131
 21 Au   -0.01975    0.00668    0.00128
 22 Pd   -0.01696   -0.00016   -0.00480
 23 Pd   -0.00746    0.01994   -0.03828
 24 Pd   -0.00002   -0.00548    0.00373
 25 Pd   -0.00603   -0.00552    0.02174
 26 Au   -0.00577   -0.00258   -0.00163
 27 Pd    0.00974    0.00620    0.02002
 28 Au   -0.00990   -0.00234   -0.00617
 29 Pd   -0.00249   -0.00917    0.00211
 30 Pd    0.00209   -0.00122    0.00674
 31 Pd    0.00214   -0.00084   -0.00813
 32 Au   -0.00074    0.00015    0.01130
 33 Au    0.00291    0.01183   -0.01270
 34 Pd   -0.01813   -0.00310   -0.01692
 35 Pd    0.01045   -0.00542    0.00547
 36 Pd    0.00306    0.01210    0.01133
 37 Pd    0.01065   -0.01293    0.01145
 38 Au    0.00691    0.01862    0.00844
 39 Pd    0.00781   -0.01075   -0.01098
 40 Pd    0.02092   -0.01088    0.02537
 41 Pd   -0.00352    0.00633   -0.00842
 42 Pd    0.00314   -0.00011    0.01111
 43 Pd    0.02139    0.00299   -0.01897
 44 Pd    0.01236   -0.00735   -0.02256
 45 Pd    0.00113    0.00680   -0.00002
 46 Pd   -0.00032   -0.00503   -0.01428
 47 Pd   -0.00474    0.00492    0.00347
 48 Pd    0.00071    0.00362    0.03440
 49 Pd    0.00305   -0.00218    0.01434
 50 Pd   -0.00237    0.01325   -0.01530
 51 Pd    0.00938   -0.00577   -0.01442
 52 Pd   -0.01039   -0.00977    0.01403
 53 Au   -0.01831   -0.02892    0.01652
 54 Au    0.01632    0.01231    0.01518
 55 Pd    0.00272   -0.00624   -0.00109
 56 Pd    0.00982   -0.01228   -0.00389
 57 Pd    0.00592   -0.00325   -0.00040
 58 Pd   -0.00895   -0.01432   -0.00608
 59 Pd    0.00382   -0.01739   -0.02652
 60 Pd    0.00835   -0.01038   -0.03702
 61 Pd   -0.00995   -0.01434   -0.02398
 62 Pd    0.00057    0.01432   -0.01475

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.972    61.972   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    254.434   254.434   1.1% |
Hamiltonian:                                31.127     0.140   0.0% |
 Atomic:                                     6.435     5.126   0.0% |
  XC Correction:                             1.309     1.309   0.0% |
 Calculate atomic Hamiltonians:             18.597    18.597   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                 5.874     5.874   0.0% |
LCAO initialization:                       173.180     0.373   0.0% |
 LCAO eigensolver:                           8.419     0.004   0.0% |
  Calculate projections:                     0.107     0.107   0.0% |
  DenseAtomicCorrection:                     0.102     0.102   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           1.199     1.199   0.0% |
  Potential matrix:                          6.883     6.883   0.0% |
  Sum over cells:                            0.104     0.104   0.0% |
 LCAO to grid:                             162.441   162.441   0.7% |
 Set positions (LCAO WFS):                   1.947     0.434   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.109     1.109   0.0% |
  ST tci:                                    0.326     0.326   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.604     0.604   0.0% |
Redistribute:                                0.094     0.094   0.0% |
SCF-cycle:                               22850.663   763.419   3.3% ||
 Davidson:                               19750.436  3846.524  16.4% |------|
  Apply H:                                1693.258  1659.716   7.1% |--|
   HMM T:                                   33.542    33.542   0.1% |
  Subspace diag:                          3161.541     0.052   0.0% |
   calc_h_matrix:                         2215.347   591.743   2.5% ||
    Apply H:                              1623.604  1588.569   6.8% |--|
     HMM T:                                 35.035    35.035   0.1% |
   diagonalize:                             84.561    84.561   0.4% |
   rotate_psi:                             861.581   861.581   3.7% ||
  calc. matrices:                         7116.435  3781.225  16.1% |-----|
   Apply H:                               3335.210  3267.937  13.9% |-----|
    HMM T:                                  67.273    67.273   0.3% |
  diagonalize:                            2369.417  2369.417  10.1% |---|
  rotate_psi:                             1563.261  1563.261   6.7% |--|
 Density:                                 1516.821     0.010   0.0% |
  Atomic density matrices:                   6.648     6.648   0.0% |
  Mix:                                     584.273   584.273   2.5% ||
  Multipole moments:                         0.193     0.193   0.0% |
  Pseudo density:                          925.697   925.687   3.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              754.742     3.491   0.0% |
  Atomic:                                  143.345   111.750   0.5% |
   XC Correction:                           31.595    31.595   0.1% |
  Calculate atomic Hamiltonians:           451.580   451.580   1.9% ||
  Communicate:                               0.809     0.809   0.0% |
  Poisson:                                   1.714     1.714   0.0% |
  XC 3D grid:                              153.804   153.804   0.7% |
 Orthonormalize:                            65.244     0.003   0.0% |
  calc_s_matrix:                            11.597    11.597   0.0% |
  inverse-cholesky:                          1.184     1.184   0.0% |
  projections:                              35.814    35.814   0.2% |
  rotate_psi_s:                             16.645    16.645   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      97.931    97.931   0.4% |
-------------------------------------------------------------------
Total:                                             23470.007 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 18:25:01 2023
