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

User:   lacmarco@node029.cluster
Date:   Mon Mar 27 12:49:35 2023
Arch:   x86_64
Pid:    73474
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: 251.96 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 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 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 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 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 Pd     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 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 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 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    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 Au     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 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:56:48  -234.541013
iter:   2 12:58:41  -218.530072  -1.31  -1.20
iter:   3 13:00:26  -230.830681  -1.32  -1.27
iter:   4 13:02:13  -206.259928  -1.12  -1.25
iter:   5 13:03:59  -196.791220  -0.79  -1.40
iter:   6 13:05:45  -188.232615  -1.86  -1.72
iter:   7 13:07:31  -183.756286  -2.01  -1.80
iter:   8 13:09:17  -182.643116  -2.45  -1.85
iter:   9 13:11:03  -182.446880  -2.08  -1.93
iter:  10 13:12:49  -183.034059  -2.60  -2.04
iter:  11 13:14:34  -181.409644  -2.93  -2.00
iter:  12 13:16:21  -181.181199  -3.12  -2.17
iter:  13 13:18:16  -180.980070c -3.02  -2.28
iter:  14 13:20:02  -180.955934c -3.36  -2.45
iter:  15 13:21:49  -180.907368c -3.69  -2.52
iter:  16 13:23:35  -181.148788c -3.67  -2.62
iter:  17 13:25:22  -180.842010c -3.78  -2.48
iter:  18 13:27:08  -180.826187c -3.73  -2.80
iter:  19 13:28:54  -180.806603c -4.25  -3.03
iter:  20 13:30:40  -180.805920c -4.92  -3.21
iter:  21 13:32:26  -180.804906c -5.34  -3.26
iter:  22 13:34:12  -180.813802c -4.94  -3.28
iter:  23 13:35:58  -180.804375c -5.21  -3.21
iter:  24 13:37:44  -180.803813c -5.34  -3.37
iter:  25 13:39:30  -180.803484c -5.78  -3.46
iter:  26 13:41:16  -180.804016c -5.86  -3.54
iter:  27 13:43:01  -180.803565c -6.06  -3.60
iter:  28 13:44:38  -180.804507c -5.89  -3.63
iter:  29 13:46:14  -180.803772c -6.13  -3.69
iter:  30 13:47:50  -180.803676c -6.49  -3.72
iter:  31 13:49:25  -180.803645c -6.45  -3.90
iter:  32 13:51:22  -180.803656c -6.50  -4.00
iter:  33 13:53:23  -180.803386c -6.62  -4.10c
iter:  34 13:56:31  -180.803511c -6.88  -4.10c
iter:  35 14:00:59  -180.803312c -7.24  -4.22c
iter:  36 14:04:03  -180.803381c -7.35  -4.26c
iter:  37 14:06:35  -180.803250c -7.50c -4.33c

Converged after 37 iterations.

Dipole moment: (-33.749767, 0.877288, 0.071142) |e|*Ang

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

Kinetic:       -303.245021
Potential:      +36.867459
External:        +0.000000
XC:             +91.770782
Entropy (-ST):   -3.489528
Local:           -4.451706
--------------------------
Free energy:   -182.548014
Extrapolated:  -180.803250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.48322    1.41084
  0   470     -0.47795    1.38873
  0   471     -0.45575    1.29064
  0   472     -0.44510    1.24118

  1   469     -0.42466    1.14285
  1   470     -0.41754    1.10781
  1   471     -0.40483    1.04466
  1   472     -0.39010    0.97104


Fermi level: -0.39589

No gap

Forces in eV/Ang:
  0 Pd    0.20587   -0.13770    0.04499
  1 Pd    0.19554   -0.04717   -0.07161
  2 Pd   -0.12119   -0.01279    0.09467
  3 Pd   -0.05794    0.12350    0.10011
  4 Pd   -0.11390   -0.00341   -0.04712
  5 Pd   -0.09473    0.05235    0.18937
  6 Pd    0.07788   -0.08056   -0.19444
  7 Pd    0.20560   -0.13035   -0.21877
  8 Pd    0.24381    0.03405   -0.05714
  9 Au    0.33373   -0.07814    0.36470
 10 Pd   -0.11572   -0.07049    0.00587
 11 Pd   -0.16042    0.30473    0.27707
 12 Pd   -0.14891    0.12850   -0.19530
 13 Pd   -0.16125   -0.00876   -0.08119
 14 Pd   -0.07403   -0.15325   -0.12075
 15 Pd    0.02440    0.01918    0.11743
 16 Pd    0.05196   -0.11453    0.09254
 17 Pd   -0.00727   -0.00243    0.09348
 18 Pd    0.01273    0.00597    0.14068
 19 Pd    0.05544   -0.05283   -0.06796
 20 Pd   -0.06430    0.15368    0.09405
 21 Pd   -0.02539   -0.04056   -0.17550
 22 Pd    0.08570    0.03847   -0.21875
 23 Pd    0.19070   -0.18737    0.12384
 24 Au    0.25530   -0.33398   -0.22309
 25 Pd   -0.00733   -0.14588   -0.04716
 26 Pd    0.17955    0.00318   -0.08466
 27 Pd   -0.02889    0.01240   -0.13482
 28 Pd   -0.07083    0.09896   -0.10649
 29 Pd    0.21939    0.05517    0.05404
 30 Pd    0.08179   -0.14939   -0.09232
 31 Au   -0.20029   -0.00201   -0.43391
 32 Pd   -0.20622    0.17510   -0.11577
 33 Au    0.09778   -0.18354   -0.48760
 34 Au    0.11448    0.01583   -0.83685
 35 Au    0.42336    0.24050    0.00446
 36 Pd    0.08748   -0.46308    0.05822
 37 Au   -0.39113    0.25221   -0.00621
 38 Pd   -0.20191   -0.08289    0.23208
 39 Au   -0.45932   -0.19323   -0.01733
 40 Pd   -0.14487    0.46633   -0.04492
 41 Au    0.29716    0.12523   -0.26135
 42 Pd    0.09184    0.01808   -0.05676
 43 Pd   -0.03223   -0.06437    0.01538
 44 Pd    0.35023    0.05641    0.16272
 45 Au    0.08333    0.15546    0.48148
 46 Au   -0.21593    0.15081    0.84849
 47 Pd   -0.08264    0.22303   -0.06015
 48 Pd   -0.04940   -0.13920    0.07567
 49 Pd    0.06676    0.22252   -0.07183
 50 Pd   -0.00059   -0.22523    0.05523
 51 Pd    0.01950   -0.05861    0.05121
 52 Pd   -0.01726    0.12985   -0.09889
 53 Pd   -0.05602   -0.13147    0.20496
 54 Pd   -0.00305    0.34636    0.06886
 55 Pd   -0.15509    0.15122   -0.18684
 56 Pd   -0.17297   -0.03276   -0.06835
 57 Au   -0.01545    0.17047    0.04153
 58 Pd   -0.19655   -0.30040   -0.20333
 59 Au   -0.02261   -0.29002    0.84612
 60 Pd   -0.02658    0.01389   -0.06386
 61 Pd   -0.17348   -0.16879    0.12079
 62 Pd    0.01564    0.14249    0.02883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.722859   -0.013770   10.004499    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.140590    2.452655    9.992839    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.527681   -0.001279   10.009467    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952771    2.469722   10.010011    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365940    3.276155   12.312120    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949092    0.824359   12.335769    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547588    3.268440   12.297389    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.141597    0.806089   12.294956    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.564182    1.641653   14.627951    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.991938    4.087807   14.670135    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365757    1.631199   14.634252    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780052    4.126093   14.661372    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.199967    4.927594   16.930968    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779969    2.456496   16.942378    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.951162    2.442047   16.938423    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542241    4.916662   10.011743    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.963760    7.360663   10.009254    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376603    4.914501   10.009348    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797367    7.372714   10.014068    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.220402    8.185957   12.310036    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.789664    5.749236   12.326237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.374791    8.187184   12.299283    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.967135    5.737715   12.294958    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.396400    6.534255   14.646049    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.821624    8.976966   14.611357    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214126    6.538404   14.628949    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.651577    9.010682   14.625200    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374441    0.001240   16.937015    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.626539    7.382012   16.939849    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.561740    0.005517   16.955902    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804273    7.357177   16.941266    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.357301   -0.000201    9.956609    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.775472    2.474882    9.988423    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.874521   -0.018354    9.951240    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.294955    2.458955    9.916315    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.744607    3.300546   12.317278    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.292255    0.772816   12.322655    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.175745    3.301717   12.316212    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.775903    0.810835   12.340041    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.168927    1.618925   14.631932    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.619136    4.142253   14.629173    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.731988    1.650771   14.607530    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.130220    4.097428   14.627989    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536577    4.908307   16.952036    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.156059    2.463013   16.966770    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.710604    4.930291   16.998646    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.261914    2.472453   17.035347    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.206594    4.937047    9.993985    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628683    7.358197   10.007567    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708948    4.936996    9.992817    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120977    7.349593   10.005523    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.541750    8.185379   12.321954    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119310    5.746853   12.306944    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046785    8.178093   12.337329    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633318    5.768504   12.323719    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.036878    6.568114   14.614981    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.453855    9.007088   14.626830    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.538255    6.570039   14.637818    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.938910    8.980324   14.613332    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.700010   -0.029002   17.035109    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955907    7.373505   16.944112    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.847394   -0.016879   16.962577    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.122600    7.386365   16.953381    ( 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 14:11:44  -190.801794  -1.34
iter:   2 14:14:19  -188.355672  -1.78  -1.87
iter:   3 14:17:13  -189.170197  -1.99  -1.88
iter:   4 14:19:55  -182.209649  -2.45  -1.88
iter:   5 14:22:56  -181.488342  -2.98  -2.30
iter:   6 14:25:18  -181.321326  -3.24  -2.51
iter:   7 14:27:39  -181.253055c -3.46  -2.63
iter:   8 14:30:23  -181.215032c -3.78  -2.74
iter:   9 14:33:14  -181.211760c -4.10  -2.89
iter:  10 14:36:18  -181.207097c -4.59  -2.95
iter:  11 14:38:35  -181.196422c -4.76  -3.01
iter:  12 14:40:47  -181.193348c -4.71  -3.11
iter:  13 14:42:59  -181.194825c -4.84  -3.23
iter:  14 14:45:10  -181.191882c -5.15  -3.26
iter:  15 14:47:13  -181.191813c -5.37  -3.36
iter:  16 14:49:15  -181.194031c -5.42  -3.39
iter:  17 14:51:24  -181.190690c -5.61  -3.37
iter:  18 14:53:34  -181.190293c -5.72  -3.53
iter:  19 14:55:42  -181.190319c -5.80  -3.63
iter:  20 14:57:52  -181.190028c -6.02  -3.69
iter:  21 14:59:59  -181.189793c -5.97  -3.75
iter:  22 15:02:06  -181.190917c -6.07  -3.80
iter:  23 15:04:14  -181.189835c -6.27  -3.73
iter:  24 15:06:11  -181.189863c -6.63  -3.94
iter:  25 15:07:58  -181.189904c -6.82  -4.00
iter:  26 15:09:45  -181.189894c -6.79  -4.03c
iter:  27 15:11:33  -181.189830c -6.80  -4.09c
iter:  28 15:13:20  -181.190248c -6.88  -4.16c
iter:  29 15:14:56  -181.189920c -7.11  -4.05c
iter:  30 15:16:32  -181.189970c -7.53c -4.25c

Converged after 30 iterations.

Dipole moment: (-28.248434, 2.531027, 0.066240) |e|*Ang

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

Kinetic:       -319.498533
Potential:      +50.494929
External:        +0.000000
XC:             +93.950175
Entropy (-ST):   -3.496335
Local:           -4.388374
--------------------------
Free energy:   -182.938137
Extrapolated:  -181.189970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.48871    1.40109
  0   470     -0.48230    1.37385
  0   471     -0.46448    1.29481
  0   472     -0.45191    1.23643

  1   469     -0.43364    1.14852
  1   470     -0.42371    1.09962
  1   471     -0.41252    1.04401
  1   472     -0.39930    0.97792


Fermi level: -0.40372

No gap

Forces in eV/Ang:
  0 Pd    0.07242   -0.04137   -0.02180
  1 Pd    0.05760   -0.00873   -0.09347
  2 Pd    0.00129   -0.02837    0.02479
  3 Pd   -0.02415    0.03115    0.03935
  4 Pd   -0.10548    0.02349    0.07026
  5 Pd    0.02639   -0.05054   -0.01923
  6 Pd    0.14946    0.04291    0.02740
  7 Pd    0.08861   -0.06843   -0.06790
  8 Pd    0.04856   -0.02685   -0.04326
  9 Au    0.05664    0.11436    0.11455
 10 Pd   -0.07691    0.00701   -0.00416
 11 Pd   -0.04829    0.06483    0.16474
 12 Pd   -0.06760    0.07402   -0.07526
 13 Pd   -0.12436    0.00097   -0.03952
 14 Pd   -0.00987   -0.12130    0.01654
 15 Pd    0.00712    0.00229    0.04204
 16 Pd    0.02616   -0.06050    0.01724
 17 Pd    0.02153    0.01438    0.04358
 18 Pd    0.01325   -0.01271    0.06407
 19 Pd    0.06707   -0.01641   -0.06215
 20 Pd   -0.05767    0.10820    0.05835
 21 Pd    0.02468   -0.08445   -0.02764
 22 Pd    0.01189   -0.03650    0.07420
 23 Pd    0.00388   -0.05992    0.07062
 24 Au   -0.03824    0.02058    0.06623
 25 Pd    0.01720    0.00410   -0.04947
 26 Pd    0.02423   -0.01337   -0.03749
 27 Pd   -0.00604   -0.00247   -0.07454
 28 Pd   -0.02808    0.05430   -0.11247
 29 Pd    0.04194   -0.00557   -0.04323
 30 Pd    0.04936   -0.06102   -0.05776
 31 Au   -0.05690   -0.03029   -0.12888
 32 Pd   -0.04339    0.01600   -0.03643
 33 Au   -0.02750   -0.02007   -0.19916
 34 Au    0.03781    0.03879   -0.24067
 35 Au   -0.16848    0.03509   -0.22017
 36 Pd   -0.01965    0.03399   -0.11524
 37 Au    0.12077   -0.02099   -0.10871
 38 Pd   -0.11709   -0.10236   -0.18184
 39 Au    0.15244    0.08972    0.11996
 40 Pd   -0.01973   -0.00794    0.06429
 41 Au   -0.09835   -0.08914    0.26470
 42 Pd    0.11338    0.12963    0.07234
 43 Pd   -0.02291    0.00872   -0.00566
 44 Pd    0.05077   -0.04932    0.03180
 45 Au    0.01676    0.06184    0.20029
 46 Au   -0.00830   -0.02317    0.23248
 47 Pd   -0.01498    0.08699    0.00150
 48 Pd   -0.01122   -0.03035    0.03392
 49 Pd   -0.01523    0.05103   -0.03599
 50 Pd   -0.00831   -0.02936    0.05625
 51 Pd   -0.07442   -0.01810   -0.10756
 52 Pd    0.07525    0.10344    0.02203
 53 Pd   -0.00058    0.07454   -0.08766
 54 Pd   -0.03326    0.05199   -0.04094
 55 Pd   -0.00080   -0.00238    0.05696
 56 Pd   -0.10581   -0.08049   -0.00261
 57 Au   -0.00836   -0.15163   -0.01100
 58 Pd    0.12025    0.01312    0.06925
 59 Au    0.01455   -0.00014    0.23120
 60 Pd   -0.00506   -0.01889   -0.03787
 61 Pd   -0.04533   -0.04212    0.02976
 62 Pd   -0.03706    0.05833   -0.01257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.734824   -0.020955   10.002765    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.150661    2.450823    9.980784    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525715   -0.004782   10.013985    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948969    2.475479   10.016307    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351759    3.278811   12.319420    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950489    0.819430   12.336851    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566225    3.271995   12.297163    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.155428    0.795904   12.283289    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.574051    1.639144   14.621953    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.004310    4.099662   14.689741    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354847    1.630780   14.633874    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771671    4.138906   14.685251    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189554    4.938393   16.918859    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.762779    2.456456   16.936393    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.948729    2.425350   16.938227    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543489    4.917262   10.018652    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.967692    7.351671   10.012863    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378965    4.916122   10.016017    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.799121    7.371349   10.023929    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.229123    8.183138   12.301666    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781875    5.764425   12.334624    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377201    8.176715   12.293025    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.970005    5.734168   12.299717    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.400177    6.524059   14.656374    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.821659    8.973516   14.615119    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215986    6.536331   14.622408    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.657512    9.009192   14.619388    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373238    0.001170   16.926045    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.622057    7.390016   16.924990    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.570417    0.005836   16.951848    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.811406    7.347517   16.932978    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.347228   -0.003737    9.934138    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.766858    2.479788    9.982191    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.873048   -0.023877    9.919707    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.301324    2.463715    9.873889    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.732520    3.308799   12.291906    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.291510    0.768664   12.310349    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.182880    3.303693   12.303536    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.758845    0.797556   12.323070    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.178532    1.625924   14.645496    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.614327    4.149475   14.635822    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.725805    1.642652   14.633567    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.144930    4.112729   14.635361    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.533366    4.908192   16.951650    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.168040    2.458297   16.973286    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.713997    4.940152   17.030201    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.257187    2.472406   17.077030    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.203421    4.950995    9.993109    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626523    7.352259   10.012809    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708352    4.946779    9.987403    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120007    7.342268   10.012989    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.533488    8.182263   12.310414    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127707    5.761077   12.307765    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045740    8.184416   12.330773    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.629420    5.780559   12.320187    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.034079    6.570478   14.618305    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.438605    8.997212   14.625336    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.537020    6.555486   14.637271    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.949381    8.976598   14.617789    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.701298   -0.034080   17.076603    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.954859    7.371565   16.938619    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.839127   -0.024694   16.968126    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.118590    7.395595   16.952431    ( 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 15:18:53  -183.775547  -1.97
iter:   2 15:20:29  -182.058522  -2.35  -2.16
iter:   3 15:22:29  -183.833016  -2.67  -2.36
iter:   4 15:24:32  -181.368667  -3.12  -2.11
iter:   5 15:26:34  -181.299841  -3.82  -2.76
iter:   6 15:28:37  -181.276270c -3.99  -2.93
iter:   7 15:30:40  -181.267719c -4.24  -3.05
iter:   8 15:32:42  -181.266082c -4.55  -3.18
iter:   9 15:34:46  -181.266717c -5.00  -3.26
iter:  10 15:36:49  -181.267346c -5.20  -3.30
iter:  11 15:38:52  -181.262768c -5.24  -3.26
iter:  12 15:40:52  -181.262648c -5.51  -3.49
iter:  13 15:43:08  -181.261589c -5.49  -3.55
iter:  14 15:45:24  -181.261617c -5.98  -3.65
iter:  15 15:47:41  -181.261889c -6.17  -3.71
iter:  16 15:49:57  -181.262183c -6.00  -3.71
iter:  17 15:52:13  -181.261426c -5.99  -3.62
iter:  18 15:54:46  -181.261604c -6.22  -3.92
iter:  19 15:57:15  -181.261359c -6.51  -4.03c
iter:  20 15:59:33  -181.261354c -6.66  -4.11c
iter:  21 16:01:50  -181.261438c -6.92  -4.17c
iter:  22 16:04:07  -181.261327c -6.94  -4.19c
iter:  23 16:06:24  -181.261355c -7.13  -4.16c
iter:  24 16:08:46  -181.261411c -7.21  -4.32c
iter:  25 16:11:04  -181.261343c -7.53c -4.39c

Converged after 25 iterations.

Dipole moment: (-27.581359, 3.410641, 0.063892) |e|*Ang

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

Kinetic:       -323.425599
Potential:      +53.658063
External:        +0.000000
XC:             +94.730587
Entropy (-ST):   -3.493700
Local:           -4.477545
--------------------------
Free energy:   -183.008193
Extrapolated:  -181.261343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49219    1.39704
  0   470     -0.48330    1.35892
  0   471     -0.46731    1.28740
  0   472     -0.45411    1.22578

  1   469     -0.43884    1.15219
  1   470     -0.42685    1.09314
  1   471     -0.41629    1.04058
  1   472     -0.40479    0.98311


Fermi level: -0.40817

No gap

Forces in eV/Ang:
  0 Pd   -0.02069    0.00721   -0.04736
  1 Pd    0.00787    0.01040   -0.05551
  2 Pd    0.05063   -0.02271   -0.05788
  3 Pd    0.01119   -0.01515   -0.01149
  4 Pd    0.08220    0.01017    0.08930
  5 Pd    0.04250   -0.04485   -0.08444
  6 Pd   -0.05441    0.03894    0.10144
  7 Pd   -0.05507    0.06208    0.08656
  8 Pd   -0.08956    0.01693   -0.04362
  9 Au   -0.02070    0.00453    0.08871
 10 Pd    0.07437    0.02332   -0.06706
 11 Pd    0.04345   -0.07093   -0.00050
 12 Pd    0.00928    0.00136    0.02409
 13 Pd   -0.04924   -0.00065    0.00821
 14 Pd   -0.01307   -0.04903    0.06453
 15 Pd   -0.00556   -0.00394    0.00427
 16 Pd    0.00275   -0.01672   -0.02035
 17 Pd    0.02638    0.00308    0.02460
 18 Pd    0.01010   -0.01158   -0.02642
 19 Pd    0.01824    0.02863    0.02747
 20 Pd   -0.00210   -0.05613    0.05323
 21 Pd   -0.02047    0.00066    0.06863
 22 Pd   -0.00322   -0.00765    0.10937
 23 Pd   -0.04316    0.06183    0.05574
 24 Au   -0.04916    0.07369    0.04926
 25 Pd    0.01716    0.06281   -0.07223
 26 Pd   -0.07343   -0.01735   -0.05642
 27 Pd    0.00473   -0.01179   -0.00571
 28 Pd   -0.00401    0.01667   -0.04864
 29 Pd   -0.04263   -0.03611   -0.03341
 30 Pd   -0.00185    0.01141   -0.00122
 31 Au   -0.01220   -0.01322   -0.10076
 32 Pd    0.01482   -0.02047   -0.00127
 33 Au   -0.00937    0.03004   -0.10711
 34 Au   -0.01097   -0.00300   -0.13296
 35 Au   -0.01641   -0.07632    0.02066
 36 Pd   -0.03150    0.09343   -0.08168
 37 Au    0.00228   -0.06880   -0.02413
 38 Pd    0.03931    0.03051   -0.11022
 39 Au    0.05630    0.03284   -0.02595
 40 Pd    0.09354   -0.12153    0.05785
 41 Au   -0.02248    0.04269    0.07799
 42 Pd   -0.07073   -0.06630   -0.01453
 43 Pd   -0.01167    0.01050    0.07171
 44 Pd   -0.03875   -0.03435    0.00969
 45 Au   -0.03537   -0.01541    0.08928
 46 Au    0.00350    0.00962    0.12091
 47 Pd   -0.00809   -0.00529   -0.00199
 48 Pd    0.01546    0.02353   -0.05159
 49 Pd   -0.01362    0.00093   -0.05127
 50 Pd   -0.00985    0.03598   -0.02736
 51 Pd    0.01214    0.05436   -0.03303
 52 Pd   -0.00531   -0.03179    0.04524
 53 Pd   -0.00428    0.04718   -0.11223
 54 Pd    0.00989   -0.05131   -0.00464
 55 Pd    0.02146   -0.07820    0.05431
 56 Pd    0.08113    0.01164   -0.04518
 57 Au    0.03196    0.05053   -0.01501
 58 Pd    0.04562    0.02668    0.04579
 59 Au    0.02315    0.00850    0.12026
 60 Pd   -0.00075   -0.01838   -0.01220
 61 Pd    0.01103    0.02067    0.00150
 62 Pd   -0.02238    0.00163    0.00587

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.737047   -0.022941    9.997006    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.155501    2.451244    9.970391    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530379   -0.008519   10.009191    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948817    2.476055   10.017376    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356211    3.280790   12.331693    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955389    0.812984   12.328332    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566193    3.277224   12.307866    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.154322    0.799254   12.288607    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.567926    1.640419   14.614875    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.007172    4.103589   14.707458    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359427    1.633021   14.626142    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773345    4.136070   14.693801    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.186746    4.942452   16.917019    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.751129    2.456334   16.935123    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.946181    2.413912   16.945032    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543345    4.917079   10.021777    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.969447    7.346485   10.012048    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382682    4.916972   10.021286    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.800873    7.369626   10.024580    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.234160    8.185302   12.301894    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.778934    5.763417   12.343695    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.375526    8.173340   12.298173    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.970882    5.732336   12.312792    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.397210    6.527149   14.666458    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.817092    8.979490   14.621019    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218495    6.542250   14.611940    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.651731    9.006762   14.610800    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373284   -0.000145   16.921411    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.619909    7.394824   16.914359    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.569164    0.002044   16.946986    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.813763    7.345186   16.929867    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.341876   -0.006360    9.913874    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.765017    2.479698    9.979627    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.871910   -0.022924    9.895660    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.302533    2.464933    9.842082    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.728546    3.303661   12.286307    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288038    0.776149   12.297416    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.183817    3.297487   12.296783    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.757157    0.796529   12.306117    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.186124    1.631089   14.646733    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.622890    4.139767   14.644318    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.722491    1.645464   14.649581    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.141862    4.110056   14.635795    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.530900    4.909094   16.959756    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.168789    2.453130   16.977086    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.711367    4.942116   17.052201    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.255238    2.474089   17.107278    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201173    4.955663    9.992367    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.627409    7.352518   10.008883    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.706881    4.950846    9.979578    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118578    7.343165   10.012438    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.532353    8.187240   12.303233    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.129671    5.762442   12.312779    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.044701    8.191248   12.316753    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.629310    5.779885   12.318825    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.035024    6.562921   14.624786    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.442363    8.995305   14.619449    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.540209    6.557351   14.635556    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957078    8.977266   14.623590    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.704247   -0.035865   17.106708    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.954338    7.368918   16.935250    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.837094   -0.025469   16.970522    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114844    7.399249   16.952916    ( 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 16:14:27  -181.592301  -2.61
iter:   2 16:16:43  -181.614102  -3.07  -2.56
iter:   3 16:19:01  -181.757119c -3.35  -2.59
iter:   4 16:21:17  -181.314325c -3.93  -2.45
iter:   5 16:23:34  -181.308414c -4.66  -3.14
iter:   6 16:25:45  -181.304826c -4.73  -3.23
iter:   7 16:27:38  -181.302798c -4.93  -3.35
iter:   8 16:29:29  -181.302348c -5.29  -3.49
iter:   9 16:31:23  -181.302499c -5.69  -3.57
iter:  10 16:33:26  -181.305440c -5.53  -3.57
iter:  11 16:35:49  -181.301424c -5.66  -3.48
iter:  12 16:38:10  -181.301338c -6.01  -3.80
iter:  13 16:40:34  -181.301273c -6.33  -3.92
iter:  14 16:42:57  -181.301150c -6.66  -3.96
iter:  15 16:45:11  -181.301031c -6.55  -4.03c
iter:  16 16:47:15  -181.301392c -6.55  -4.08c
iter:  17 16:49:18  -181.300888c -6.72  -3.98
iter:  18 16:51:20  -181.300918c -6.99  -4.27c
iter:  19 16:53:23  -181.300922c -7.27  -4.36c
iter:  20 16:55:26  -181.300894c -7.33  -4.40c
iter:  21 16:57:24  -181.300881c -7.42c -4.48c

Converged after 21 iterations.

Dipole moment: (-28.951893, 4.409967, 0.063054) |e|*Ang

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

Kinetic:       -328.016801
Potential:      +57.449976
External:        +0.000000
XC:             +95.523947
Entropy (-ST):   -3.484397
Local:           -4.515804
--------------------------
Free energy:   -183.043079
Extrapolated:  -181.300881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49517    1.39587
  0   470     -0.48632    1.35791
  0   471     -0.46810    1.27607
  0   472     -0.45561    1.21742

  1   469     -0.44132    1.14842
  1   470     -0.42871    1.08623
  1   471     -0.41888    1.03727
  1   472     -0.40758    0.98081


Fermi level: -0.41142

No gap

Forces in eV/Ang:
  0 Pd   -0.02621    0.01767   -0.01335
  1 Pd   -0.01248    0.00464    0.00259
  2 Pd    0.00237   -0.00151   -0.04137
  3 Pd    0.02245   -0.00684    0.01842
  4 Pd    0.05641   -0.00188    0.04496
  5 Pd    0.01446    0.02588   -0.07068
  6 Pd   -0.05642    0.00339    0.05397
  7 Pd   -0.07524    0.05671    0.04188
  8 Pd   -0.02794    0.03060   -0.00827
  9 Au   -0.04266   -0.04329    0.07467
 10 Pd    0.04672   -0.02229   -0.05359
 11 Pd    0.07998   -0.04284   -0.04770
 12 Pd    0.03703   -0.01651    0.02861
 13 Pd    0.01104   -0.00573    0.01878
 14 Pd   -0.02768   -0.02574    0.03064
 15 Pd   -0.00196   -0.00687    0.02051
 16 Pd   -0.00705    0.00928    0.00039
 17 Pd    0.00680   -0.01170    0.03977
 18 Pd    0.00321    0.00440   -0.01068
 19 Pd   -0.05409    0.02805    0.01220
 20 Pd    0.03262   -0.07383    0.03133
 21 Pd   -0.01270    0.05393    0.04721
 22 Pd   -0.00773    0.00063    0.06249
 23 Pd    0.00475    0.04650    0.03041
 24 Au   -0.05482    0.05975    0.02148
 25 Pd    0.00365   -0.00251   -0.03164
 26 Pd   -0.01191    0.01931   -0.05216
 27 Pd    0.00083   -0.01448   -0.02351
 28 Pd    0.00466   -0.01562   -0.01414
 29 Pd   -0.05050   -0.02370   -0.01655
 30 Pd   -0.01340    0.02619    0.02173
 31 Au    0.03381    0.01490   -0.09098
 32 Pd    0.01884   -0.02299   -0.01035
 33 Au    0.00274    0.02127   -0.05600
 34 Au   -0.00925    0.00515   -0.05907
 35 Au   -0.00005   -0.05912    0.00107
 36 Pd   -0.01089    0.06079   -0.04386
 37 Au    0.02293   -0.02411   -0.00413
 38 Pd    0.08598    0.04353   -0.06155
 39 Au    0.02163   -0.02240   -0.02898
 40 Pd    0.05251   -0.07555    0.04238
 41 Au   -0.04029    0.00888    0.02928
 42 Pd   -0.06505   -0.04887    0.03326
 43 Pd   -0.03783    0.00366    0.05503
 44 Pd   -0.05232   -0.00266    0.01840
 45 Au   -0.02394   -0.03366    0.03258
 46 Au   -0.01691   -0.00151    0.06153
 47 Pd    0.00571   -0.04487    0.00305
 48 Pd    0.00752    0.01411   -0.06752
 49 Pd   -0.00679   -0.02923   -0.01534
 50 Pd    0.00568    0.03461   -0.04562
 51 Pd    0.04295    0.06808   -0.01759
 52 Pd   -0.05155   -0.04657    0.01809
 53 Pd    0.02008   -0.01813   -0.03983
 54 Pd    0.03327   -0.08724    0.01063
 55 Pd    0.03362   -0.04936    0.00448
 56 Pd    0.07370    0.04757   -0.06472
 57 Au   -0.01826    0.04867    0.01411
 58 Pd   -0.00050    0.08792    0.01600
 59 Au   -0.00679    0.00820    0.06256
 60 Pd   -0.00390    0.00463    0.03059
 61 Pd    0.03730    0.04327   -0.01681
 62 Pd   -0.00420   -0.02474   -0.00208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.736999   -0.022927    9.990805    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.158906    2.451793    9.961487    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532850   -0.011926   10.000202    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951746    2.476821   10.023217    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364974    3.282330   12.349000    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961197    0.812691   12.310876    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.561205    3.281811   12.323729    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.143909    0.808599   12.295886    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562242    1.646054   14.607601    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.004609    4.101252   14.736977    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367424    1.630047   14.611806    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786539    4.130373   14.696837    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188919    4.944868   16.917689    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.741560    2.455197   16.936108    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.938925    2.397841   16.954426    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543272    4.915889   10.029346    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.970294    7.342630   10.012727    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.386714    4.915767   10.033534    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.802964    7.369068   10.025873    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.229593    8.190855   12.301828    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781002    5.753699   12.357037    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.372932    8.178315   12.307913    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.970810    5.730401   12.332997    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.397549    6.534453   14.680772    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.804503    8.992773   14.629334    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.221122    6.544495   14.598297    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.648036    9.008510   14.594647    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373107   -0.003568   16.911259    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.618237    7.397008   16.901423    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.561734   -0.004351   16.940035    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.814715    7.345853   16.929686    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.342103   -0.006125    9.879067    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.764896    2.476882    9.974439    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.871370   -0.020119    9.862514    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.303387    2.467948    9.800741    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.722909    3.292331   12.276004    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283881    0.790239   12.278493    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.190523    3.290181   12.288539    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.767033    0.800095   12.280365    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.197049    1.631861   14.646017    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.635962    4.122594   14.658827    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.711498    1.646374   14.671478    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.132438    4.103983   14.644276    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.521609    4.910226   16.974355    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.163146    2.448370   16.984547    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.706480    4.939927   17.079885    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.249601    2.474791   17.147978    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.200013    4.954140    9.992240    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628655    7.353507    9.995779    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704645    4.950658    9.970747    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118535    7.347860   10.005907    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537229    8.201661   12.292615    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123721    5.758795   12.319153    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.047490    8.193569   12.299659    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634239    5.767034   12.319008    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.040891    6.550292   14.630185    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.453591    9.000113   14.603763    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.538292    6.563197   14.637035    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964312    8.992660   14.631046    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.705032   -0.036911   17.147462    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.953016    7.367715   16.937367    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.840368   -0.020252   16.970420    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.110798    7.399471   16.952541    ( 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 17:00:07  -181.987704  -2.24
iter:   2 17:01:53  -181.525001  -2.75  -2.38
iter:   3 17:03:41  -181.438699  -3.54  -2.70
iter:   4 17:05:28  -181.427135c -3.88  -2.71
iter:   5 17:07:15  -181.349733c -4.24  -2.76
iter:   6 17:09:01  -181.338340c -4.19  -3.04
iter:   7 17:10:48  -181.336715c -4.63  -3.21
iter:   8 17:12:35  -181.335268c -5.11  -3.31
iter:   9 17:14:54  -181.335185c -5.27  -3.37
iter:  10 17:17:13  -181.343027c -4.97  -3.44
iter:  11 17:19:30  -181.334273c -5.33  -3.29
iter:  12 17:21:49  -181.333512c -5.77  -3.59
iter:  13 17:24:08  -181.333645c -6.19  -3.75
iter:  14 17:26:28  -181.333227c -6.21  -3.78
iter:  15 17:28:47  -181.333043c -5.97  -3.88
iter:  16 17:31:05  -181.333319c -6.31  -4.04c
iter:  17 17:33:25  -181.332879c -6.58  -3.97
iter:  18 17:35:44  -181.332868c -6.83  -4.16c
iter:  19 17:38:01  -181.332938c -7.06  -4.26c
iter:  20 17:40:16  -181.332855c -6.98  -4.33c
iter:  21 17:42:33  -181.332889c -7.24  -4.45c
iter:  22 17:44:50  -181.332962c -7.59c -4.52c

Converged after 22 iterations.

Dipole moment: (-30.925321, 5.920565, 0.064595) |e|*Ang

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

Kinetic:       -333.340844
Potential:      +61.775678
External:        +0.000000
XC:             +96.499590
Entropy (-ST):   -3.469436
Local:           -4.532668
--------------------------
Free energy:   -183.067680
Extrapolated:  -181.332962

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50027    1.40179
  0   470     -0.48970    1.35657
  0   471     -0.46879    1.26211
  0   472     -0.45698    1.20632

  1   469     -0.44298    1.13843
  1   470     -0.43087    1.07861
  1   471     -0.42283    1.03853
  1   472     -0.41018    0.97532


Fermi level: -0.41511

No gap

Forces in eV/Ang:
  0 Pd   -0.02089    0.01672    0.01048
  1 Pd   -0.01587   -0.00538    0.04034
  2 Pd   -0.02904    0.02057    0.00102
  3 Pd    0.01654    0.00839    0.04089
  4 Pd   -0.00804   -0.00165   -0.01342
  5 Pd   -0.01100    0.04477   -0.03761
  6 Pd   -0.01153   -0.00648   -0.01760
  7 Pd   -0.02221    0.01127   -0.02513
  8 Pd    0.02386   -0.00549    0.03390
  9 Au    0.02296   -0.00591    0.01937
 10 Pd    0.00257   -0.02805   -0.00049
 11 Pd    0.01726   -0.00674   -0.05241
 12 Pd    0.04072   -0.01686    0.01700
 13 Pd    0.04796   -0.01286   -0.00573
 14 Pd   -0.02504   -0.01026   -0.01540
 15 Pd    0.00197    0.00113    0.05274
 16 Pd   -0.00413    0.02522    0.03719
 17 Pd   -0.01537   -0.00939    0.06731
 18 Pd   -0.01061   -0.00148    0.03481
 19 Pd   -0.05052   -0.00665   -0.02380
 20 Pd    0.02062   -0.00835   -0.03005
 21 Pd   -0.00083    0.03249   -0.00476
 22 Pd   -0.00797    0.01946    0.01029
 23 Pd    0.00809   -0.02471   -0.01639
 24 Au    0.02032   -0.00348   -0.00165
 25 Pd    0.00542   -0.01711    0.04243
 26 Pd    0.02964    0.01499   -0.03688
 27 Pd   -0.00121   -0.01885   -0.06498
 28 Pd    0.01331   -0.03690   -0.00837
 29 Pd   -0.02856   -0.00263   -0.01270
 30 Pd   -0.01024    0.02647    0.01809
 31 Au    0.03671    0.01298   -0.04399
 32 Pd    0.01907   -0.00348   -0.02608
 33 Au    0.02802    0.00448   -0.02593
 34 Au   -0.00654   -0.00169   -0.00204
 35 Au    0.03238   -0.01523    0.02666
 36 Pd    0.01524   -0.00167   -0.00378
 37 Au    0.01868    0.01126    0.01307
 38 Pd    0.04388    0.02388   -0.01698
 39 Au   -0.05450   -0.01501   -0.02517
 40 Pd   -0.01436    0.01329    0.00633
 41 Au    0.00699    0.00692   -0.02809
 42 Pd   -0.01725   -0.01217    0.04747
 43 Pd   -0.04703    0.00045    0.02384
 44 Pd   -0.04532    0.01308    0.03618
 45 Au   -0.01452   -0.02679   -0.00933
 46 Au   -0.02693   -0.01138    0.00982
 47 Pd    0.01693   -0.03969    0.00390
 48 Pd   -0.00420   -0.00125   -0.01335
 49 Pd    0.00960   -0.02449    0.01275
 50 Pd    0.01526    0.00222   -0.03527
 51 Pd    0.04648   -0.00560   -0.00098
 52 Pd   -0.01830   -0.01333   -0.02757
 53 Pd    0.00285   -0.04583    0.00698
 54 Pd    0.01949   -0.01098   -0.00613
 55 Pd   -0.00415    0.03181   -0.03164
 56 Pd    0.00643    0.02635   -0.04383
 57 Au    0.00906    0.02890    0.01812
 58 Pd   -0.05832    0.01962   -0.01345
 59 Au   -0.02978    0.00403    0.00780
 60 Pd   -0.01520    0.02824    0.04029
 61 Pd    0.02067    0.02156   -0.01797
 62 Pd    0.01068   -0.01534   -0.02188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.734861   -0.021285    9.990133    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.158176    2.451390    9.963066    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530986   -0.010704    9.998425    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953887    2.477788   10.028431    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365773    3.282737   12.351727    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961688    0.816172   12.303004    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559583    3.282785   12.325719    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.140087    0.811479   12.295062    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562805    1.646066   14.609352    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.007114    4.101554   14.744923    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369436    1.627251   14.608901    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790133    4.128101   14.692767    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.193253    4.943921   16.919496    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.743787    2.453641   16.935349    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.935069    2.392990   16.955153    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543425    4.915850   10.036458    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.970223    7.344160   10.016676    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.386151    4.914817   10.043181    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.802310    7.368454   10.029907    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224599    8.191089   12.299203    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.782893    5.751643   12.356603    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.372349    8.181608   12.309542    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.969959    5.731925   12.339121    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.397524    6.533156   14.682148    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.804284    8.995367   14.631591    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.222529    6.544280   14.599737    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.649564    9.009798   14.587402    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373008   -0.006288   16.902207    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.619224    7.393958   16.897147    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.557308   -0.006092   16.936824    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.814075    7.348567   16.931120    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.345384   -0.005246    9.867457    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.766941    2.475957    9.970663    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.874035   -0.018888    9.852253    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.302835    2.468297    9.791393    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.724250    3.288211   12.276625    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284334    0.793676   12.273459    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.194259    3.289047   12.287735    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.772610    0.802852   12.272006    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.194455    1.631818   14.643595    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.637471    4.119776   14.662733    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.710005    1.647478   14.674404    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.129074    4.101706   14.650640    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.515024    4.910690   16.979950    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.157185    2.448173   16.989827    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.703753    4.936965   17.085286    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.246043    2.473623   17.157786    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201471    4.950276    9.992619    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628542    7.353699    9.992276    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.705091    4.948436    9.969854    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.119938    7.349037   10.001258    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.542488    8.203349   12.289837    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121737    5.757217   12.317842    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.047913    8.190393   12.295541    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636775    5.764071   12.317852    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.041375    6.550964   14.628859    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.456181    9.003007   14.596378    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539861    6.566809   14.638745    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960496    8.996825   14.631847    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702426   -0.036415   17.157017    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.951116    7.370187   16.941424    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.842769   -0.017325   16.968729    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.110786    7.398381   16.950071    ( 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 17:48:09  -181.456604  -3.12
iter:   2 17:50:25  -182.052040  -3.28  -2.76
iter:   3 17:52:49  -181.385675  -3.59  -2.38
iter:   4 17:56:09  -181.345142  -4.54  -2.99
iter:   5 17:59:05  -181.343070c -5.03  -3.40
iter:   6 18:01:22  -181.341065c -5.18  -3.51
iter:   7 18:03:32  -181.340512c -5.36  -3.61
iter:   8 18:05:30  -181.340146c -5.87  -3.73
iter:   9 18:07:39  -181.340363c -6.03  -3.83
iter:  10 18:09:44  -181.340214c -6.04  -3.92
iter:  11 18:11:38  -181.340359c -6.37  -3.95
iter:  12 18:13:33  -181.340169c -6.72  -4.15c
iter:  13 18:15:27  -181.340228c -7.02  -4.25c
iter:  14 18:17:21  -181.340127c -7.04  -4.32c
iter:  15 18:19:16  -181.340178c -7.11  -4.43c
iter:  16 18:21:12  -181.340061c -7.25  -4.52c
iter:  17 18:23:15  -181.340099c -7.59c -4.57c

Converged after 17 iterations.

Dipole moment: (-30.611323, 6.129980, 0.063968) |e|*Ang

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

Kinetic:       -334.423803
Potential:      +62.683695
External:        +0.000000
XC:             +96.660225
Entropy (-ST):   -3.466789
Local:           -4.526822
--------------------------
Free energy:   -183.073494
Extrapolated:  -181.340099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50217    1.40575
  0   470     -0.49031    1.35503
  0   471     -0.46962    1.26151
  0   472     -0.45724    1.20300

  1   469     -0.44296    1.13363
  1   470     -0.43161    1.07755
  1   471     -0.42441    1.04165
  1   472     -0.41043    0.97180


Fermi level: -0.41607

No gap

Forces in eV/Ang:
  0 Pd   -0.01043    0.00647    0.00879
  1 Pd   -0.00992    0.00082    0.03139
  2 Pd   -0.01507    0.01552    0.00790
  3 Pd    0.00642    0.01137    0.01301
  4 Pd   -0.01220   -0.00292   -0.01379
  5 Pd   -0.00632    0.00825   -0.00226
  6 Pd    0.00812   -0.00478    0.00671
  7 Pd    0.01718   -0.01816   -0.01316
  8 Pd    0.02999   -0.00205    0.01559
  9 Au    0.00685   -0.00613    0.00344
 10 Pd   -0.02479   -0.00577    0.00333
 11 Pd    0.00253    0.01325   -0.03266
 12 Pd    0.01411   -0.01270    0.00579
 13 Pd    0.02972   -0.01138   -0.00969
 14 Pd   -0.00824   -0.00561   -0.01445
 15 Pd    0.00912    0.00577    0.02674
 16 Pd    0.00256    0.01289    0.02434
 17 Pd   -0.01829    0.00159    0.03481
 18 Pd   -0.01443   -0.00757    0.01763
 19 Pd   -0.01358   -0.00877   -0.00690
 20 Pd    0.01957    0.01434   -0.01623
 21 Pd    0.01058    0.01471    0.00467
 22 Pd   -0.00335    0.01280    0.00228
 23 Pd    0.02368   -0.00676   -0.01876
 24 Au    0.00774   -0.02754   -0.02293
 25 Pd   -0.00781   -0.01401    0.03117
 26 Pd    0.01753    0.00252   -0.03144
 27 Pd   -0.00514   -0.01565   -0.04337
 28 Pd    0.01497   -0.01725    0.00484
 29 Pd    0.00092   -0.00148    0.00502
 30 Pd   -0.00916    0.01251    0.01103
 31 Au    0.01613    0.00077   -0.00134
 32 Pd    0.01304    0.01048   -0.01548
 33 Au    0.02201   -0.00890    0.00026
 34 Au    0.00453    0.00266    0.01924
 35 Au    0.02306    0.02054    0.02546
 36 Pd    0.01070   -0.02452    0.01249
 37 Au    0.00764    0.02512    0.00332
 38 Pd    0.00047   -0.00971   -0.01071
 39 Au   -0.02963   -0.00492   -0.01400
 40 Pd   -0.02682    0.03864   -0.01061
 41 Au    0.00527   -0.01271   -0.02001
 42 Pd    0.02136    0.02333    0.02395
 43 Pd   -0.02941    0.00071    0.00206
 44 Pd   -0.02839    0.00608    0.02893
 45 Au   -0.00770   -0.00544   -0.02141
 46 Au   -0.02248   -0.01370   -0.01663
 47 Pd    0.01166   -0.01721    0.00033
 48 Pd   -0.00740   -0.00045    0.00923
 49 Pd    0.01268   -0.01818    0.02116
 50 Pd    0.01588   -0.00503   -0.01403
 51 Pd    0.00751   -0.01608   -0.00421
 52 Pd    0.00151    0.00417   -0.00281
 53 Pd   -0.00018   -0.01107    0.00026
 54 Pd    0.00017    0.01464    0.00139
 55 Pd    0.00061    0.03012   -0.03562
 56 Pd   -0.01697   -0.00041   -0.02974
 57 Au   -0.00870   -0.01186    0.01119
 58 Pd   -0.02312   -0.00302   -0.01493
 59 Au   -0.02450    0.00122   -0.01845
 60 Pd   -0.00934    0.02348    0.02635
 61 Pd   -0.00862    0.00232   -0.01701
 62 Pd    0.00097   -0.00390   -0.02060

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    44.671    44.671   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    233.590   233.590   1.2% |
Hamiltonian:                                34.372     0.139   0.0% |
 Atomic:                                    10.696     9.675   0.0% |
  XC Correction:                             1.021     1.021   0.0% |
 Calculate atomic Hamiltonians:             17.193    17.193   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 6.275     6.275   0.0% |
LCAO initialization:                       217.156     0.328   0.0% |
 LCAO eigensolver:                           9.781     0.007   0.0% |
  Calculate projections:                     0.181     0.181   0.0% |
  DenseAtomicCorrection:                     0.148     0.148   0.0% |
  Distribute overlap matrix:                 0.028     0.028   0.0% |
  Orbital Layouts:                           2.210     2.210   0.0% |
  Potential matrix:                          7.089     7.089   0.0% |
  Sum over cells:                            0.119     0.119   0.0% |
 LCAO to grid:                             205.016   205.016   1.0% |
 Set positions (LCAO WFS):                   2.031     0.456   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.175     1.175   0.0% |
  ST tci:                                    0.325     0.325   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                1.007     1.007   0.0% |
Redistribute:                                0.064     0.064   0.0% |
SCF-cycle:                               19402.828   936.798   4.7% |-|
 Davidson:                               16424.592  3266.120  16.3% |------|
  Apply H:                                1323.759  1297.324   6.5% |--|
   HMM T:                                   26.435    26.435   0.1% |
  Subspace diag:                          2626.621     0.040   0.0% |
   calc_h_matrix:                         1811.961   509.455   2.5% ||
    Apply H:                              1302.506  1274.585   6.4% |--|
     HMM T:                                 27.921    27.921   0.1% |
   diagonalize:                             93.308    93.308   0.5% |
   rotate_psi:                             721.311   721.311   3.6% ||
  calc. matrices:                         5728.506  3106.991  15.5% |-----|
   Apply H:                               2621.515  2568.870  12.8% |----|
    HMM T:                                  52.645    52.645   0.3% |
  diagonalize:                            2054.102  2054.102  10.2% |---|
  rotate_psi:                             1425.484  1425.484   7.1% |--|
 Density:                                 1319.883     0.008   0.0% |
  Atomic density matrices:                   3.622     3.622   0.0% |
  Mix:                                     544.364   544.364   2.7% ||
  Multipole moments:                         0.164     0.164   0.0% |
  Pseudo density:                          771.726   771.719   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              642.654     3.065   0.0% |
  Atomic:                                   83.176    57.940   0.3% |
   XC Correction:                           25.236    25.236   0.1% |
  Calculate atomic Hamiltonians:           413.568   413.568   2.1% ||
  Communicate:                               0.275     0.275   0.0% |
  Poisson:                                   1.497     1.497   0.0% |
  XC 3D grid:                              141.074   141.074   0.7% |
 Orthonormalize:                            78.901     0.003   0.0% |
  calc_s_matrix:                            10.795    10.795   0.1% |
  inverse-cholesky:                         17.163    17.163   0.1% |
  projections:                              33.283    33.283   0.2% |
  rotate_psi_s:                             17.657    17.657   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     121.370   121.370   0.6% |
-------------------------------------------------------------------
Total:                                             20055.058 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 18:23:50 2023
