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

User:   lacmarco@node060.cluster
Date:   Mon Mar 27 12:17:25 2023
Arch:   x86_64
Pid:    69279
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 253.03 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               
                 Pd     Au    Au     PPd    Pd     Pd       
                                                            
            Pd     Au    PAu    PAu    Au     Pd            
       Pd     Pd    PPd    APd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PPd    APd    PAu    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       Au     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 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 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 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 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 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 Au     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 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:24:21  -236.333585
iter:   2 12:26:43  -218.923555  -1.30  -1.20
iter:   3 12:29:08  -218.487489  -1.34  -1.27
iter:   4 12:31:37  -223.232899  -0.93  -1.30
iter:   5 12:34:02  -198.704416  -0.93  -1.37
iter:   6 12:36:29  -188.450420  -1.81  -1.71
iter:   7 12:38:56  -184.687429  -1.98  -1.79
iter:   8 12:41:23  -184.161956  -2.42  -1.84
iter:   9 12:43:46  -183.813359  -2.27  -1.92
iter:  10 12:46:10  -182.470557  -2.61  -2.00
iter:  11 12:48:32  -182.209352  -2.97  -2.11
iter:  12 12:51:00  -182.028086c -3.04  -2.17
iter:  13 12:53:25  -181.855841c -2.84  -2.24
iter:  14 12:55:46  -181.827052c -3.30  -2.36
iter:  15 12:58:12  -181.789852c -3.67  -2.42
iter:  16 13:00:44  -181.849358c -3.53  -2.50
iter:  17 13:03:16  -181.826527c -3.82  -2.49
iter:  18 13:05:42  -181.730720c -3.87  -2.52
iter:  19 13:08:21  -181.727195c -4.10  -2.69
iter:  20 13:10:46  -181.718698c -4.33  -2.75
iter:  21 13:13:14  -181.716383c -4.42  -2.84
iter:  22 13:15:52  -181.721453c -4.42  -2.93
iter:  23 13:18:29  -181.729653c -4.65  -3.01
iter:  24 13:21:15  -181.709949c -4.88  -3.00
iter:  25 13:24:04  -181.707940c -5.08  -3.21
iter:  26 13:26:43  -181.705999c -4.90  -3.30
iter:  27 13:29:14  -181.704589c -5.27  -3.45
iter:  28 13:31:52  -181.704120c -5.52  -3.53
iter:  29 13:34:24  -181.705706c -5.70  -3.56
iter:  30 13:36:57  -181.702709c -5.69  -3.49
iter:  31 13:39:34  -181.702205c -5.97  -3.70
iter:  32 13:42:09  -181.701719c -5.96  -3.81
iter:  33 13:44:46  -181.701397c -6.19  -3.93
iter:  34 13:47:14  -181.701373c -6.65  -4.06c
iter:  35 13:49:53  -181.701686c -6.59  -4.08c
iter:  36 13:52:33  -181.701257c -6.79  -4.00
iter:  37 13:55:33  -181.701247c -7.13  -4.26c
iter:  38 13:58:12  -181.701245c -7.46c -4.35c

Converged after 38 iterations.

Dipole moment: (-30.222282, 1.248420, 0.041915) |e|*Ang

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

Kinetic:       -306.590230
Potential:      +37.635545
External:        +0.000000
XC:             +93.464021
Entropy (-ST):   -3.520943
Local:           -4.450110
--------------------------
Free energy:   -183.461716
Extrapolated:  -181.701245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50138    1.43836
  0   470     -0.48265    1.35971
  0   471     -0.47431    1.32287
  0   472     -0.45871    1.25132

  1   469     -0.45002    1.21021
  1   470     -0.42320    1.07913
  1   471     -0.41650    1.04574
  1   472     -0.39846    0.95563


Fermi level: -0.40734

No gap

Forces in eV/Ang:
  0 Au    0.39493    0.02104   -0.46039
  1 Pd    0.17508    0.08288    0.03743
  2 Pd    0.12867    0.01650    0.10966
  3 Pd   -0.00701   -0.00032    0.13301
  4 Pd   -0.11246   -0.04173   -0.04964
  5 Pd    0.00241   -0.02799    0.03572
  6 Pd    0.00004   -0.21475   -0.12686
  7 Pd    0.15304    0.06328    0.21439
  8 Pd   -0.06713   -0.29998   -0.39278
  9 Au    0.37944    0.24209   -0.03449
 10 Pd    0.04646   -0.19889   -0.25592
 11 Pd   -0.09586    0.12724    0.15582
 12 Pd    0.09846   -0.00264   -0.12798
 13 Au    0.12023    0.09558    0.29133
 14 Au    0.19968   -0.17411    0.46114
 15 Pd    0.00865   -0.16240   -0.03700
 16 Au    0.02314   -0.33264   -0.46801
 17 Pd    0.03361   -0.10149    0.06475
 18 Pd    0.21784   -0.12207    0.08754
 19 Pd    0.02475    0.07844   -0.05284
 20 Pd   -0.12166    0.10542   -0.04871
 21 Pd    0.20666   -0.10261    0.16364
 22 Pd    0.18089   -0.06054    0.08568
 23 Pd    0.02717   -0.15644    0.16135
 24 Pd    0.07552    0.07994   -0.06584
 25 Au   -0.08343   -0.02936    0.04684
 26 Pd    0.08782    0.12258   -0.09836
 27 Pd   -0.01322   -0.20496   -0.08472
 28 Pd    0.05116    0.04421   -0.02926
 29 Pd   -0.03724   -0.22490   -0.04169
 30 Pd   -0.03651    0.11155   -0.12720
 31 Pd   -0.12534    0.00014    0.10764
 32 Pd   -0.26458    0.05285   -0.05667
 33 Au   -0.40479   -0.01723   -0.49771
 34 Au    0.13705    0.27648   -0.63380
 35 Pd    0.19344   -0.06439    0.23705
 36 Pd    0.07877   -0.02118    0.36442
 37 Au   -0.13252    0.08005    0.18795
 38 Pd   -0.23316   -0.09540    0.20056
 39 Pd   -0.00160    0.03487   -0.06582
 40 Pd    0.09941   -0.07831    0.07516
 41 Pd    0.02217    0.07655   -0.18526
 42 Pd   -0.27728    0.00189   -0.23324
 43 Au    0.00602    0.40794    0.44312
 44 Au   -0.28561   -0.17964    0.48996
 45 Pd   -0.19775    0.09759   -0.04122
 46 Pd   -0.02347    0.05637   -0.07032
 47 Pd   -0.06042    0.21671   -0.02376
 48 Pd   -0.02117   -0.00434    0.12829
 49 Pd    0.02264    0.06344   -0.05394
 50 Pd   -0.20267   -0.02208   -0.04936
 51 Pd   -0.15053    0.03051    0.21854
 52 Au   -0.05403   -0.00762    0.00135
 53 Pd   -0.08270    0.16016    0.08392
 54 Pd   -0.01536    0.12800   -0.04971
 55 Pd    0.07605    0.06899    0.05859
 56 Pd   -0.18315   -0.00653   -0.05223
 57 Pd   -0.02241    0.10790    0.01684
 58 Au    0.01240   -0.03184    0.00449
 59 Pd    0.03048   -0.10127    0.02801
 60 Pd    0.05557    0.07839   -0.09233
 61 Pd    0.01243   -0.11133    0.03345
 62 Pd   -0.07530    0.07925   -0.10521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.741765    0.002104    9.953961    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138544    2.465660   10.003743    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.552667    0.001650   10.010966    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957864    2.457340   10.013301    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366083    3.272323   12.311868    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958806    0.816325   12.320404    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539805    3.255021   12.304147    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136340    0.825452   12.338272    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533087    1.608250   14.594388    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.996509    4.119829   14.630216    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381976    1.618359   14.608074    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786508    4.108344   14.649247    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224705    4.914481   16.937699    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.808117    2.466930   16.979630    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.978533    2.439961   16.996612    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540665    4.898504    9.996300    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.960879    7.338852    9.953199    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380690    4.904595   10.006475    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.817878    7.359909   10.008754    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217333    8.199084   12.311548    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783928    5.744410   12.311961    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.397995    8.180979   12.333197    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.976654    5.727814   12.325400    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.380047    6.537349   14.649800    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803646    9.018358   14.627081    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.206515    6.550057   14.638349    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.642404    9.022622   14.623829    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.376007   -0.020496   16.942026    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.638739    7.376537   16.947571    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.536077   -0.022490   16.946329    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.792443    7.383271   16.937778    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.364796    0.000014   10.010764    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.769636    2.462657    9.994333    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.824264   -0.001723    9.950229    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.297212    2.485020    9.936620    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.721616    3.270057   12.340538    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.291384    0.817006   12.353275    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.201606    3.284501   12.335627    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.772778    0.809584   12.336889    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214698    1.641735   14.627084    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.643564    4.087789   14.641181    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704488    1.645903   14.615139    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.093309    4.095809   14.610341    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.540403    4.955538   16.994809    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.092475    2.439408   16.999494    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.682497    4.924503   16.946376    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281160    2.463009   16.943466    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.208816    4.936415    9.997624    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.631506    7.371682   10.012829    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704536    4.921088    9.994606    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.100769    7.369908    9.995064    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.524748    8.194291   12.338687    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.115633    5.733106   12.316967    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.044117    8.207256   12.325224    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632087    5.746668   12.311862    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.059992    6.559891   14.639524    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.452837    9.009711   14.628442    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537560    6.563783   14.635349    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.959805    9.007180   14.634115    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.705319   -0.010127   16.953299    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.964122    7.379955   16.941265    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865986   -0.011133   16.953842    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.113506    7.380041   16.939977    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:02:08  -187.582977  -1.59
iter:   2 14:04:52  -184.442193  -1.90  -1.97
iter:   3 14:07:35  -183.128569  -2.60  -2.18
iter:   4 14:10:18  -183.636269  -2.78  -2.25
iter:   5 14:13:02  -182.138155  -3.17  -2.17
iter:   6 14:15:46  -182.036217  -3.42  -2.64
iter:   7 14:18:30  -181.988339c -3.74  -2.73
iter:   8 14:21:15  -181.973741c -3.93  -2.87
iter:   9 14:23:59  -181.967354c -4.23  -2.97
iter:  10 14:26:43  -181.970711c -4.56  -3.08
iter:  11 14:29:25  -181.967196c -4.83  -3.08
iter:  12 14:31:59  -181.958342c -4.94  -3.11
iter:  13 14:34:38  -181.957098c -5.17  -3.28
iter:  14 14:37:22  -181.956666c -5.31  -3.35
iter:  15 14:40:03  -181.956975c -5.37  -3.48
iter:  16 14:42:37  -181.957883c -5.55  -3.56
iter:  17 14:45:14  -181.957948c -5.60  -3.56
iter:  18 14:48:00  -181.956243c -5.87  -3.50
iter:  19 14:50:45  -181.956148c -6.12  -3.78
iter:  20 14:53:18  -181.956038c -5.99  -3.86
iter:  21 14:55:50  -181.956084c -6.38  -3.94
iter:  22 14:58:32  -181.956160c -6.43  -4.01c
iter:  23 15:01:16  -181.956095c -6.66  -4.07c
iter:  24 15:04:37  -181.956043c -6.86  -3.99
iter:  25 15:08:07  -181.956035c -6.91  -4.19c
iter:  26 15:10:50  -181.955990c -7.20  -4.26c
iter:  27 15:13:38  -181.956032c -7.25  -4.33c
iter:  28 15:16:25  -181.956047c -7.45c -4.37c

Converged after 28 iterations.

Dipole moment: (-30.969819, 4.830026, 0.045366) |e|*Ang

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

Kinetic:       -325.765668
Potential:      +54.653016
External:        +0.000000
XC:             +95.336771
Entropy (-ST):   -3.530671
Local:           -4.414831
--------------------------
Free energy:   -183.721383
Extrapolated:  -181.956047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50942    1.44673
  0   470     -0.48670    1.35139
  0   471     -0.47881    1.31632
  0   472     -0.46338    1.24534

  1   469     -0.45287    1.19531
  1   470     -0.43151    1.09082
  1   471     -0.42538    1.06035
  1   472     -0.40589    0.96299


Fermi level: -0.41330

No gap

Forces in eV/Ang:
  0 Au   -0.00186   -0.00887   -0.09878
  1 Pd    0.06894    0.03212    0.02510
  2 Pd    0.10980    0.02581    0.07592
  3 Pd   -0.00378   -0.02665    0.03909
  4 Pd   -0.03223   -0.03615   -0.01343
  5 Pd   -0.00043   -0.02201   -0.05076
  6 Pd    0.06709   -0.00805    0.02944
  7 Pd   -0.01148   -0.06030   -0.08664
  8 Pd    0.05669    0.09937    0.11303
  9 Au   -0.13540   -0.11510    0.25637
 10 Pd   -0.01389    0.04555    0.07985
 11 Pd    0.01876   -0.01523    0.13232
 12 Pd    0.04905    0.03593   -0.04798
 13 Au    0.04690   -0.03161    0.10799
 14 Au   -0.08516   -0.07372    0.04545
 15 Pd   -0.00286   -0.08171    0.01397
 16 Au   -0.00391   -0.00560   -0.13714
 17 Pd    0.02717   -0.08075    0.02366
 18 Pd    0.08360   -0.03278    0.04485
 19 Pd    0.03254    0.03775    0.02625
 20 Pd   -0.01742    0.01939    0.02175
 21 Pd    0.01301    0.00721   -0.09394
 22 Pd   -0.00653    0.04249   -0.04468
 23 Pd    0.03424    0.03592    0.14162
 24 Pd    0.01157   -0.01504   -0.01744
 25 Au    0.04806    0.03493   -0.05348
 26 Pd   -0.01191   -0.03199   -0.03911
 27 Pd    0.01978   -0.07650   -0.06801
 28 Pd    0.00187    0.02238   -0.03596
 29 Pd   -0.00203   -0.06237   -0.06712
 30 Pd   -0.01987    0.04440   -0.06316
 31 Pd   -0.12376    0.00488    0.06982
 32 Pd   -0.06306    0.03127    0.03169
 33 Au    0.02252    0.02628   -0.11567
 34 Au   -0.00609    0.02909   -0.17376
 35 Pd   -0.06323   -0.05198   -0.10080
 36 Pd    0.00850   -0.00610   -0.24652
 37 Au    0.01883   -0.00396   -0.11786
 38 Pd   -0.00041   -0.01315   -0.05302
 39 Pd   -0.06637    0.01299    0.08742
 40 Pd   -0.01915    0.01863   -0.01131
 41 Pd    0.04484   -0.00123    0.09116
 42 Pd    0.13709   -0.03592    0.15638
 43 Au   -0.06272   -0.01410    0.10308
 44 Au    0.05165    0.01597    0.13598
 45 Pd   -0.03281    0.04304   -0.02593
 46 Pd   -0.02703   -0.02544   -0.05994
 47 Pd   -0.02200    0.05304    0.01612
 48 Pd    0.01157    0.01673    0.06123
 49 Pd    0.01867    0.03397   -0.00750
 50 Pd   -0.09224   -0.02429    0.02281
 51 Pd    0.00849    0.02451   -0.12260
 52 Au    0.04758    0.03137   -0.06486
 53 Pd   -0.05635    0.01996    0.02344
 54 Pd   -0.02254    0.03425    0.02355
 55 Pd   -0.03185    0.04985   -0.00556
 56 Pd   -0.02570    0.00430    0.03060
 57 Pd   -0.01463   -0.03468    0.03527
 58 Au    0.02453   -0.01530    0.05548
 59 Pd   -0.01429   -0.05156   -0.01999
 60 Pd    0.04718    0.06772   -0.03070
 61 Pd   -0.00865   -0.03142   -0.02203
 62 Pd   -0.05216    0.07911   -0.04724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.747465    0.001491    9.936771    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.148359    2.470253   10.006924    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566059    0.004592   10.020534    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957365    2.454551   10.019369    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.361038    3.267924   12.309725    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958797    0.813608   12.315634    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546815    3.250976   12.305329    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137424    0.820097   12.332420    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538008    1.614155   14.600334    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.988027    4.111417   14.656484    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381218    1.620149   14.612596    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787037    4.108652   14.665396    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231298    4.918195   16.930777    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.814811    2.465054   16.995260    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.972616    2.429661   17.008242    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540496    4.887543    9.997208    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.960816    7.333303    9.931888    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.384030    4.894645   10.009913    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.829863    7.354663   10.014745    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.221102    8.204199   12.313502    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.780293    5.748009   12.313506    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.402438    8.180201   12.325825    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.978671    5.731350   12.322011    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.384029    6.538766   14.667004    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.805981    9.017981   14.624276    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.210292    6.553268   14.633461    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.642470    9.021109   14.618276    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377876   -0.031547   16.933657    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639698    7.379535   16.943378    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.535309   -0.032362   16.938695    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.789822    7.389574   16.929281    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.349996    0.000527   10.019664    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.759100    2.466712    9.996798    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.820576    0.000765    9.930718    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.298621    2.492185    9.909009    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.717897    3.263665   12.333545    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.293448    0.816053   12.332959    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.201596    3.285282   12.326119    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.769255    0.806787   12.334342    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.207740    1.643612   14.635235    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.643046    4.088566   14.641121    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.709504    1.646918   14.621898    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.103492    4.092084   14.623197    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.533940    4.960152   17.012191    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.093608    2.438395   17.021012    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.676118    4.930456   16.943052    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.277986    2.461193   16.936154    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.205617    4.945190    9.998953    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.632399    7.373366   10.021141    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.706824    4.925584    9.993017    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.088109    7.367041    9.996711    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.523389    8.197308   12.329140    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.119798    5.736270   12.310211    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.036996    8.211732   12.328926    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.629502    5.752156   12.313580    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057800    6.566129   14.639817    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.447419    9.010063   14.630859    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.535697    6.561770   14.639286    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.962552    9.005107   14.639977    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704282   -0.017025   16.951629    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.969880    7.388199   16.936679    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865268   -0.016077   16.952040    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.106934    7.389488   16.933472    ( 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 15:20:18  -183.367260  -2.38
iter:   2 15:22:59  -185.403611  -2.31  -2.25
iter:   3 15:25:50  -183.158718  -2.65  -2.10
iter:   4 15:28:36  -182.091117  -3.43  -2.30
iter:   5 15:31:14  -182.025922  -4.14  -2.86
iter:   6 15:34:01  -182.018204c -4.39  -3.08
iter:   7 15:36:44  -182.015745c -4.86  -3.14
iter:   8 15:39:21  -182.011131c -4.67  -3.25
iter:   9 15:42:04  -182.012325c -4.99  -3.42
iter:  10 15:44:53  -182.009908c -5.49  -3.40
iter:  11 15:47:43  -182.009071c -5.86  -3.57
iter:  12 15:50:30  -182.008785c -6.08  -3.64
iter:  13 15:53:19  -182.008461c -5.64  -3.71
iter:  14 15:56:08  -182.008348c -6.11  -3.79
iter:  15 15:58:59  -182.008203c -6.38  -3.90
iter:  16 16:01:48  -182.008443c -6.51  -3.88
iter:  17 16:04:35  -182.008046c -6.53  -3.90
iter:  18 16:07:19  -182.008041c -6.57  -4.08c
iter:  19 16:09:57  -182.008008c -6.81  -4.21c
iter:  20 16:12:41  -182.007993c -6.96  -4.29c
iter:  21 16:15:22  -182.007973c -7.20  -4.38c
iter:  22 16:18:00  -182.008071c -7.29  -4.36c
iter:  23 16:20:39  -182.007982c -7.41c -4.36c

Converged after 23 iterations.

Dipole moment: (-30.186536, 6.139517, 0.046799) |e|*Ang

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

Kinetic:       -327.121946
Potential:      +55.679278
External:        +0.000000
XC:             +95.647155
Entropy (-ST):   -3.526385
Local:           -4.449276
--------------------------
Free energy:   -183.771174
Extrapolated:  -182.007982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51387    1.45217
  0   470     -0.48926    1.34907
  0   471     -0.48282    1.32049
  0   472     -0.46463    1.23665

  1   469     -0.45526    1.19196
  1   470     -0.43388    1.08725
  1   471     -0.42778    1.05693
  1   472     -0.41072    0.97172


Fermi level: -0.41638

No gap

Forces in eV/Ang:
  0 Au   -0.01930   -0.01284   -0.06893
  1 Pd   -0.00232   -0.00837   -0.00648
  2 Pd    0.00661    0.00683   -0.00580
  3 Pd   -0.00134   -0.01120   -0.03321
  4 Pd   -0.00791    0.02023    0.12054
  5 Pd   -0.00655    0.02618    0.06240
  6 Pd    0.02033    0.04120    0.10798
  7 Pd   -0.04343   -0.02406   -0.04730
  8 Pd    0.01773    0.05568    0.10726
  9 Au   -0.03938   -0.00933    0.12409
 10 Pd   -0.00931    0.06217    0.09351
 11 Pd   -0.01635   -0.02516    0.04314
 12 Pd    0.02423    0.04012    0.00015
 13 Au   -0.02744   -0.04519    0.09353
 14 Au   -0.04072   -0.07327    0.05966
 15 Pd    0.01639   -0.01729   -0.00694
 16 Au   -0.00651    0.01966   -0.07092
 17 Pd    0.00050   -0.01968   -0.00115
 18 Pd    0.01148    0.02034    0.00663
 19 Pd   -0.01054    0.00792    0.04030
 20 Pd   -0.01267   -0.02794    0.08185
 21 Pd   -0.05227    0.01790   -0.08963
 22 Pd   -0.01070    0.02259    0.03805
 23 Pd   -0.01455   -0.03481    0.02906
 24 Pd   -0.00565    0.01768   -0.04871
 25 Au    0.01545    0.00612   -0.04506
 26 Pd   -0.03496    0.01483   -0.02165
 27 Pd   -0.00265    0.01099   -0.01604
 28 Pd   -0.02899    0.00177    0.00173
 29 Pd   -0.00079   -0.01051   -0.03514
 30 Pd    0.01970    0.00501   -0.00324
 31 Pd   -0.00887   -0.00378   -0.00298
 32 Pd    0.01697   -0.01195   -0.00087
 33 Au    0.02469    0.01562   -0.06707
 34 Au   -0.02026   -0.00333   -0.11100
 35 Pd   -0.03657   -0.00726   -0.05887
 36 Pd   -0.01751   -0.00548   -0.17693
 37 Au    0.01459   -0.02717   -0.05237
 38 Pd    0.06954    0.01044   -0.04717
 39 Pd   -0.01826   -0.00825   -0.02333
 40 Pd    0.01079    0.00413   -0.08064
 41 Pd    0.02599   -0.01017    0.03480
 42 Pd    0.06730   -0.00721    0.08797
 43 Au   -0.05938   -0.00425    0.09359
 44 Au    0.02738    0.01267    0.09215
 45 Pd    0.01195    0.00981   -0.00542
 46 Pd    0.01763   -0.02626   -0.01747
 47 Pd    0.01469   -0.00566   -0.00439
 48 Pd    0.00951   -0.00094    0.00407
 49 Pd   -0.00769    0.00401   -0.01015
 50 Pd   -0.01676    0.02055   -0.00394
 51 Pd    0.04838    0.03272   -0.10968
 52 Au    0.01288   -0.03187    0.04418
 53 Pd    0.01644   -0.02687    0.02633
 54 Pd    0.01456   -0.02701    0.02441
 55 Pd    0.00969   -0.02693   -0.05681
 56 Pd    0.05476    0.01359   -0.04196
 57 Pd    0.00323   -0.04377    0.00006
 58 Au   -0.01541    0.04552   -0.11794
 59 Pd    0.00617    0.01679    0.01773
 60 Pd   -0.01471    0.00149    0.04055
 61 Pd   -0.00736   -0.00219    0.01088
 62 Pd   -0.00219    0.01502    0.00260

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.751272   -0.000634    9.912329    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.155184    2.472343   10.008093    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.575892    0.007470   10.026111    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956812    2.451238   10.018961    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355943    3.268115   12.326440    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957814    0.815793   12.322725    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553942    3.253044   12.321360    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132771    0.813908   12.323732    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542948    1.623398   14.616652    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.980489    4.107294   14.690196    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379772    1.628909   14.627203    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784003    4.106112   14.682624    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239648    4.926424   16.925697    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.815529    2.457927   17.021067    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.964763    2.411036   17.028081    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542975    4.877180    9.996345    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.959991    7.330185    9.904709    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.386322    4.885034   10.012282    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.840415    7.353677   10.019969    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.221877    8.209035   12.320306    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.775202    5.746744   12.326449    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.398838    8.181580   12.309362    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.979790    5.736294   12.326622    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.384336    6.532894   14.682738    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.807126    9.021163   14.614655    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214083    6.555788   14.624193    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.637949    9.023581   14.610918    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378430   -0.038023   16.925657    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636278    7.381916   16.940975    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.534420   -0.041616   16.928583    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.791000    7.394942   16.922786    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.339038    0.000245   10.025271    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.753307    2.467684    9.997583    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.818659    0.004424    9.904898    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.297547    2.498227    9.870640    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.711886    3.258320   12.322637    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.292657    0.814482   12.297512    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.202648    3.282291   12.314325    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.775785    0.805933   12.327451    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.200945    1.643739   14.635779    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.645269    4.088953   14.629449    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.716545    1.646624   14.629457    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117165    4.088861   14.641946    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.521224    4.965746   17.040351    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.095921    2.438164   17.051740    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.672536    4.936231   16.939953    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.278645    2.456641   16.928671    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.205488    4.951274    9.998838    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634175    7.374151   10.027665    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.707165    4.929337    9.990081    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.076496    7.368334    9.996621    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528662    8.204299   12.308851    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.123678    5.733160   12.313080    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.034686    8.211614   12.335806    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.630104    5.752316   12.317852    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.058687    6.566212   14.631838    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.451047    9.012280   14.625388    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.534923    6.554888   14.641704    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.961890    9.010579   14.625396    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704895   -0.019317   16.953621    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.971433    7.393852   16.939417    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863843   -0.020231   16.952959    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.102161    7.397904   16.929206    ( 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 16:24:38  -182.749132  -2.34
iter:   2 16:27:16  -183.355704  -2.61  -2.39
iter:   3 16:30:02  -182.933637  -2.92  -2.31
iter:   4 16:32:49  -182.088705  -3.60  -2.34
iter:   5 16:35:36  -182.067867  -4.36  -2.95
iter:   6 16:38:20  -182.061502c -4.24  -3.06
iter:   7 16:41:09  -182.056137c -4.79  -3.16
iter:   8 16:43:58  -182.052774c -4.77  -3.27
iter:   9 16:46:42  -182.051911c -5.27  -3.43
iter:  10 16:49:16  -182.051107c -5.26  -3.52
iter:  11 16:52:01  -182.051568c -5.46  -3.65
iter:  12 16:54:47  -182.050844c -5.79  -3.58
iter:  13 16:57:33  -182.050151c -5.98  -3.77
iter:  14 17:00:16  -182.050055c -6.22  -3.88
iter:  15 17:03:02  -182.049893c -6.32  -4.00c
iter:  16 17:05:47  -182.049772c -6.49  -4.10c
iter:  17 17:08:33  -182.049673c -6.65  -4.19c
iter:  18 17:11:23  -182.049742c -6.93  -4.18c
iter:  19 17:14:12  -182.049664c -7.18  -4.28c
iter:  20 17:16:53  -182.049676c -6.92  -4.40c
iter:  21 17:19:36  -182.049697c -7.14  -4.53c
iter:  22 17:22:22  -182.049703c -7.68c -4.65c

Converged after 22 iterations.

Dipole moment: (-29.965284, 7.349568, 0.047496) |e|*Ang

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

Kinetic:       -330.995829
Potential:      +58.836235
External:        +0.000000
XC:             +96.328744
Entropy (-ST):   -3.510853
Local:           -4.463427
--------------------------
Free energy:   -183.805129
Extrapolated:  -182.049703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51719    1.45405
  0   470     -0.49144    1.34614
  0   471     -0.48563    1.32035
  0   472     -0.46558    1.22772

  1   469     -0.45678    1.18559
  1   470     -0.43599    1.08360
  1   471     -0.42926    1.05013
  1   472     -0.41519    0.97982


Fermi level: -0.41923

No gap

Forces in eV/Ang:
  0 Au   -0.01653    0.00107   -0.05604
  1 Pd   -0.04947   -0.02834    0.00364
  2 Pd   -0.07185   -0.01366   -0.02651
  3 Pd    0.00887    0.00897    0.01439
  4 Pd    0.02235    0.02979    0.09779
  5 Pd    0.00993    0.05656    0.07855
  6 Pd   -0.03546    0.02632    0.06643
  7 Pd   -0.02415    0.04932    0.01073
  8 Pd   -0.04225   -0.01164    0.03479
  9 Au    0.03406    0.06079    0.06058
 10 Pd    0.01835    0.00476    0.04671
 11 Pd    0.01357   -0.03178   -0.00045
 12 Pd   -0.00962   -0.01351    0.00452
 13 Au   -0.02048   -0.01620    0.03497
 14 Au   -0.00804   -0.01834    0.08360
 15 Pd    0.01583    0.05039    0.03036
 16 Au   -0.00487   -0.00197   -0.00701
 17 Pd   -0.01288    0.04508    0.03907
 18 Pd   -0.04901    0.02832    0.00252
 19 Pd   -0.02925   -0.02481   -0.02113
 20 Pd    0.00319   -0.04443    0.03062
 21 Pd   -0.05009   -0.00722   -0.04647
 22 Pd   -0.01469    0.00440    0.03792
 23 Pd   -0.04333    0.00637   -0.04698
 24 Pd   -0.05993    0.00320   -0.03098
 25 Au   -0.01821   -0.01461    0.02653
 26 Pd    0.01584    0.02677    0.02558
 27 Pd   -0.01502    0.03485    0.00798
 28 Pd   -0.01048   -0.01000   -0.01996
 29 Pd   -0.01358    0.02675    0.00588
 30 Pd    0.02426   -0.02275    0.00879
 31 Pd    0.08120   -0.00349   -0.01145
 32 Pd    0.04456   -0.02848    0.00006
 33 Au    0.00840   -0.00253   -0.05471
 34 Au   -0.00926   -0.01780   -0.04718
 35 Pd    0.02797    0.00514   -0.00380
 36 Pd   -0.00222    0.03505   -0.05253
 37 Au   -0.01058   -0.01430   -0.00211
 38 Pd    0.02292    0.02545   -0.01566
 39 Pd    0.03083    0.01113   -0.06765
 40 Pd    0.01763   -0.02840   -0.05256
 41 Pd   -0.00538    0.00431   -0.05351
 42 Pd   -0.04826   -0.00710    0.01368
 43 Au   -0.02133   -0.00144    0.06895
 44 Au   -0.00944    0.00550    0.04083
 45 Pd    0.02283   -0.01975   -0.00841
 46 Pd    0.01562    0.00965   -0.00868
 47 Pd    0.02101   -0.04129    0.01086
 48 Pd   -0.00339   -0.00777   -0.00119
 49 Pd   -0.00782   -0.01994    0.01003
 50 Pd    0.05649    0.02197    0.00163
 51 Pd    0.02021   -0.02712   -0.06690
 52 Au    0.00687   -0.04051    0.02178
 53 Pd    0.06281   -0.02338   -0.01146
 54 Pd    0.01602   -0.04688   -0.03740
 55 Pd    0.02463   -0.03059   -0.00479
 56 Pd    0.05222    0.00287   -0.06341
 57 Pd    0.02881    0.02438    0.00453
 58 Au    0.00052    0.01385   -0.09038
 59 Pd    0.00262    0.02932   -0.01938
 60 Pd   -0.05065   -0.01454    0.00936
 61 Pd    0.01350    0.01426   -0.01881
 62 Pd    0.01664   -0.03371    0.00025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.751438   -0.001237    9.894063    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.153584    2.470667   10.009899    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573435    0.007388   10.027194    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957662    2.450643   10.022664    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356034    3.270513   12.342248    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958861    0.822679   12.332765    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553493    3.255815   12.334254    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128727    0.816850   12.320714    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540481    1.626576   14.627614    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.979569    4.110845   14.715147    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381466    1.632486   14.638597    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785381    4.101340   14.692023    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242521    4.927904   16.922852    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.815234    2.453378   17.036637    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.959516    2.400979   17.046874    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545518    4.877656   10.000438    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.959114    7.327752    9.890690    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.386320    4.885263   10.018987    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.840440    7.355435   10.023488    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.219576    8.208643   12.319927    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.773334    5.741830   12.334018    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.392797    8.180849   12.296702    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.978593    5.739346   12.331257    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.380182    6.533091   14.686153    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.800370    9.022061   14.607538    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214072    6.555665   14.623671    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.638835    9.026888   14.610701    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377300   -0.038619   16.922007    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.634394    7.382169   16.936408    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.532248   -0.043455   16.924366    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.793532    7.395308   16.919608    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.341938   -0.000090   10.028072    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.754394    2.465586    9.998729    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.818608    0.005850    9.885721    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.296394    2.499442    9.846872    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.712496    3.255585   12.316793    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.292796    0.818336   12.274800    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.201724    3.279908   12.307680    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.779365    0.808175   12.322632    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.200893    1.645814   14.630154    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.647727    4.085771   14.619828    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.719220    1.647354   14.626972    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118121    4.085881   14.652946    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.513235    4.967870   17.061239    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.096071    2.438733   17.070986    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.672698    4.936975   16.937039    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.279729    2.456105   16.923342    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207130    4.950128   10.000717    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634497    7.373932   10.031764    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.707010    4.929126    9.990215    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.076929    7.370489    9.997465    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.532238    8.203440   12.291819    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.127015    5.728341   12.314169    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.039864    8.209909   12.337101    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.631422    5.748049   12.314699    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.061182    6.564382   14.629385    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.456989    9.013298   14.616871    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537836    6.555564   14.644212    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.962754    9.012951   14.612419    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704962   -0.018347   16.950951    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.967208    7.396079   16.939781    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864981   -0.020931   16.950058    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.100996    7.398721   16.926113    ( 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 17:26:09  -182.195941  -2.76
iter:   2 17:28:43  -182.196760  -3.44  -2.77
iter:   3 17:31:26  -182.244682c -3.73  -2.78
iter:   4 17:34:00  -182.082655c -4.25  -2.66
iter:   5 17:36:44  -182.076561c -4.71  -3.22
iter:   6 17:39:21  -182.073722c -4.86  -3.35
iter:   7 17:42:05  -182.072995c -5.24  -3.46
iter:   8 17:44:45  -182.072543c -5.60  -3.56
iter:   9 17:47:34  -182.073939c -5.61  -3.63
iter:  10 17:50:15  -182.074098c -5.54  -3.51
iter:  11 17:53:05  -182.071872c -5.77  -3.57
iter:  12 17:55:38  -182.071641c -6.26  -3.90
iter:  13 17:58:17  -182.071679c -6.56  -3.97
iter:  14 18:00:53  -182.071688c -6.63  -4.01c
iter:  15 18:03:40  -182.071598c -6.48  -4.09c
iter:  16 18:06:25  -182.071738c -6.64  -4.03c
iter:  17 18:09:10  -182.071560c -6.96  -4.10c
iter:  18 18:11:59  -182.071495c -7.16  -4.33c
iter:  19 18:14:46  -182.071491c -7.32  -4.41c
iter:  20 18:17:32  -182.071483c -7.33  -4.48c
iter:  21 18:20:16  -182.071440c -7.58c -4.56c

Converged after 21 iterations.

Dipole moment: (-30.127421, 7.888982, 0.045830) |e|*Ang

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

Kinetic:       -333.219011
Potential:      +60.664065
External:        +0.000000
XC:             +96.710619
Entropy (-ST):   -3.501198
Local:           -4.476514
--------------------------
Free energy:   -183.822039
Extrapolated:  -182.071440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51946    1.45555
  0   470     -0.49295    1.34446
  0   471     -0.48749    1.32017
  0   472     -0.46620    1.22163

  1   469     -0.45845    1.18451
  1   470     -0.43816    1.08499
  1   471     -0.43033    1.04598
  1   472     -0.41672    0.97798


Fermi level: -0.42112

No gap

Forces in eV/Ang:
  0 Au   -0.02238    0.00398   -0.03185
  1 Pd   -0.03365   -0.01109    0.00337
  2 Pd   -0.04684   -0.00788   -0.01061
  3 Pd    0.00647    0.01467    0.05289
  4 Pd    0.00370    0.03491    0.07282
  5 Pd    0.00385    0.02284    0.04505
  6 Pd   -0.01672    0.01768    0.04754
  7 Pd   -0.00462    0.02835    0.01513
  8 Pd   -0.03912   -0.01931    0.02226
  9 Au    0.04053    0.04705    0.03271
 10 Pd    0.01489   -0.00373    0.03781
 11 Pd    0.01514   -0.01189   -0.00513
 12 Pd   -0.01406   -0.03711    0.01187
 13 Au   -0.00714   -0.00342   -0.00477
 14 Au    0.00839    0.01824    0.06949
 15 Pd    0.00549    0.03468    0.03011
 16 Au    0.00322    0.00211    0.00858
 17 Pd   -0.00338    0.03840    0.04865
 18 Pd   -0.05139    0.00303   -0.00906
 19 Pd   -0.01346   -0.01693   -0.00361
 20 Pd    0.00856   -0.02180    0.01874
 21 Pd   -0.02630   -0.00149   -0.03379
 22 Pd   -0.00399   -0.01957    0.04583
 23 Pd   -0.01371    0.01170   -0.06024
 24 Pd   -0.03087   -0.01180   -0.02738
 25 Au   -0.01634   -0.01554    0.00275
 26 Pd    0.01265    0.00499    0.00572
 27 Pd   -0.00019    0.01750    0.02256
 28 Pd    0.00601   -0.01127   -0.01008
 29 Pd   -0.02631    0.02278    0.02356
 30 Pd    0.00238   -0.02221    0.01506
 31 Pd    0.05506    0.00026   -0.00397
 32 Pd    0.02439   -0.01055   -0.00644
 33 Au    0.01489   -0.00947   -0.03523
 34 Au   -0.00077   -0.01689   -0.00882
 35 Pd    0.01944    0.01357    0.00208
 36 Pd   -0.00123    0.02361   -0.02044
 37 Au    0.00687   -0.00338    0.01398
 38 Pd    0.01011    0.00745   -0.00145
 39 Pd    0.04067    0.00412   -0.05163
 40 Pd    0.00741   -0.01423   -0.02713
 41 Pd   -0.01920    0.00849   -0.05182
 42 Pd   -0.04844    0.00840    0.00027
 43 Au    0.00269   -0.00378    0.03924
 44 Au   -0.03143   -0.00292    0.00450
 45 Pd    0.00572   -0.02780    0.00107
 46 Pd    0.01111    0.01984   -0.01023
 47 Pd    0.00345   -0.03201   -0.00254
 48 Pd   -0.00160   -0.00068   -0.01143
 49 Pd    0.00327   -0.02218    0.00148
 50 Pd    0.05519    0.00328   -0.01503
 51 Pd    0.01102   -0.01632   -0.03430
 52 Au   -0.01110   -0.02086    0.03770
 53 Pd    0.03508   -0.01247   -0.01140
 54 Pd    0.01207   -0.02689   -0.01339
 55 Pd    0.01615   -0.02369   -0.00924
 56 Pd    0.03835    0.00079   -0.04765
 57 Pd    0.00690    0.01875    0.00414
 58 Au   -0.01325    0.02132   -0.06417
 59 Pd   -0.00442    0.02112   -0.03459
 60 Pd   -0.03898   -0.00918   -0.00167
 61 Pd    0.01474    0.01685   -0.04073
 62 Pd    0.00999   -0.02363    0.00155

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.752099   -0.003649    9.820998    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.147184    2.463964   10.017122    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.563604    0.007062   10.031528    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961063    2.448264   10.037474    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356401    3.280104   12.405480    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963046    0.850226   12.372924    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551699    3.266900   12.385830    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112555    0.828615   12.308640    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530614    1.639288   14.671464    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.975887    4.125051   14.814954    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388245    1.646793   14.684175    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790894    4.082252   14.729622    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.254013    4.933823   16.911473    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.814054    2.435184   17.098918    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.938526    2.360753   17.122044    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.555693    4.879558   10.016810    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.955607    7.318018    9.834611    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.386313    4.886178   10.045805    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.840537    7.362465   10.037562    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.210374    8.207072   12.318412    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.765864    5.722177   12.364298    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.368634    8.177922   12.246063    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.973804    5.751556   12.349798    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.363566    6.533877   14.699812    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.773349    9.025650   14.579071    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214025    6.555173   14.621585    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.642380    9.040115   14.609831    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.372782   -0.041004   16.907404    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.626861    7.383182   16.918141    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.523558   -0.050811   16.907498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803663    7.396772   16.906897    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.353539   -0.001429   10.039279    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.758738    2.457194   10.003311    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.818403    0.011553    9.809011    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.291782    2.504303    9.751800    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.714935    3.244645   12.293414    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.293355    0.833748   12.183948    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.198027    3.270374   12.281096    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793685    0.817143   12.303356    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.200688    1.654114   14.607655    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.657555    4.073044   14.581345    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.729919    1.650276   14.617030    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121948    4.073959   14.696947    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.481280    4.976366   17.144793    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.096668    2.441009   17.147967    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.673349    4.939950   16.925381    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284063    2.453961   16.902025    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213698    4.945541   10.008233    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635785    7.373056   10.048158    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.706386    4.928282    9.990754    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.078660    7.379110   10.000844    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.546546    8.200006   12.223690    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.140364    5.709065   12.318523    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.060576    8.203088   12.342284    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636693    5.730979   12.302087    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.071162    6.557062   14.619572    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.480758    9.017370   14.582803    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.549488    6.558268   14.654246    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.966212    9.022439   14.560510    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.705233   -0.014467   16.940275    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950306    7.404984   16.941236    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869535   -0.023731   16.938457    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.096336    7.401989   16.913738    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:24:18  -184.044307  -1.56
iter:   2 18:27:05  -184.564998  -2.22  -2.16
iter:   3 18:29:51  -184.046222  -2.49  -2.12
iter:   4 18:32:39  -182.194499  -3.08  -2.17
iter:   5 18:35:25  -182.095872  -3.61  -2.59
iter:   6 18:38:13  -182.049291c -3.66  -2.72
iter:   7 18:41:01  -182.038184c -3.92  -2.84
iter:   8 18:43:49  -182.034495c -4.37  -2.94
iter:   9 18:46:37  -182.036092c -4.38  -3.01
iter:  10 18:49:24  -182.050592c -4.47  -3.08
iter:  11 18:52:11  -182.023801c -4.66  -2.99
iter:  12 18:54:56  -182.023514c -5.14  -3.36
iter:  13 18:57:41  -182.022217c -5.49  -3.42
iter:  14 19:00:29  -182.022248c -5.43  -3.49
iter:  15 19:03:18  -182.022104c -5.46  -3.58
iter:  16 19:06:09  -182.022107c -5.59  -3.62
iter:  17 19:08:46  -182.020984c -5.92  -3.60
iter:  18 19:11:33  -182.020963c -6.23  -3.84
iter:  19 19:14:20  -182.020697c -6.19  -3.91
iter:  20 19:17:05  -182.020853c -6.26  -4.05c
iter:  21 19:19:51  -182.020830c -6.63  -4.15c
iter:  22 19:22:35  -182.020773c -6.86  -4.17c
iter:  23 19:25:20  -182.020811c -7.19  -4.15c
iter:  24 19:28:12  -182.020847c -7.25  -4.26c
iter:  25 19:31:00  -182.020845c -7.11  -4.34c
iter:  26 19:33:45  -182.020924c -7.29  -4.43c
iter:  27 19:36:30  -182.020930c -7.61c -4.54c

Converged after 27 iterations.

Dipole moment: (-30.818066, 10.024505, 0.044137) |e|*Ang

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

Kinetic:       -339.481797
Potential:      +65.739582
External:        +0.000000
XC:             +97.971476
Entropy (-ST):   -3.462112
Local:           -4.519135
--------------------------
Free energy:   -183.751986
Extrapolated:  -182.020930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52437    1.45255
  0   470     -0.49746    1.33935
  0   471     -0.49155    1.31293
  0   472     -0.46725    1.19960

  1   469     -0.46430    1.18538
  1   470     -0.44520    1.09182
  1   471     -0.43345    1.03331
  1   472     -0.42115    0.97182


Fermi level: -0.42679

No gap

Forces in eV/Ang:
  0 Au   -0.03875    0.01107    0.01159
  1 Pd    0.03227    0.04254   -0.02110
  2 Pd    0.05164    0.01679    0.05465
  3 Pd   -0.00588    0.02618    0.20777
  4 Pd   -0.05277    0.02244   -0.07239
  5 Pd   -0.01997   -0.11081   -0.11001
  6 Pd    0.04797   -0.04190   -0.06040
  7 Pd    0.09801   -0.07303    0.03409
  8 Pd    0.01487   -0.06004   -0.06946
  9 Au    0.07244   -0.03128   -0.05964
 10 Pd   -0.02345   -0.04656   -0.04054
 11 Pd    0.00057    0.08376   -0.04964
 12 Pd   -0.01952   -0.12980    0.03670
 13 Au    0.03125    0.04357   -0.13324
 14 Au    0.08603    0.15908    0.02348
 15 Pd   -0.03118   -0.02471    0.03824
 16 Au    0.03597    0.03008    0.03155
 17 Pd    0.02097    0.00833    0.08881
 18 Pd   -0.04532   -0.08884   -0.06937
 19 Pd    0.05871    0.01871    0.04846
 20 Pd    0.03679    0.08514   -0.05848
 21 Pd    0.08751    0.03360    0.06421
 22 Pd    0.03678   -0.10684    0.02579
 23 Pd    0.11536    0.02434   -0.11001
 24 Pd    0.12268   -0.06274    0.01474
 25 Au    0.00192   -0.01606   -0.08716
 26 Pd   -0.00466   -0.07874   -0.06262
 27 Pd    0.06100   -0.04153    0.07440
 28 Pd    0.07460   -0.00543    0.01348
 29 Pd   -0.06428    0.00632    0.07920
 30 Pd   -0.09403   -0.00703    0.01793
 31 Pd   -0.05791    0.01169    0.02516
 32 Pd   -0.04685    0.05150   -0.03633
 33 Au    0.03695   -0.03849   -0.00828
 34 Au    0.02823   -0.01651    0.10008
 35 Pd   -0.01209    0.07024    0.05296
 36 Pd   -0.00349   -0.05113    0.16660
 37 Au    0.06312    0.04836    0.08108
 38 Pd   -0.06122   -0.06710    0.06386
 39 Pd    0.07211   -0.03984    0.01667
 40 Pd   -0.03570    0.05862    0.09335
 41 Pd   -0.08314    0.01123   -0.04678
 42 Pd   -0.03430    0.08395   -0.09855
 43 Au    0.09477   -0.01163   -0.05858
 44 Au   -0.10011   -0.03198   -0.10706
 45 Pd   -0.05702   -0.05243    0.04142
 46 Pd   -0.01824    0.04909   -0.02162
 47 Pd   -0.05760    0.01035   -0.04402
 48 Pd    0.00795    0.03090   -0.03461
 49 Pd    0.03740   -0.02774   -0.02924
 50 Pd    0.03096   -0.07305   -0.09075
 51 Pd   -0.03597    0.04679    0.15222
 52 Au   -0.08848    0.06969    0.08971
 53 Pd   -0.09471    0.03189   -0.02973
 54 Pd   -0.00742    0.07578    0.07396
 55 Pd   -0.02729    0.01405   -0.01671
 56 Pd   -0.04675   -0.00458    0.05002
 57 Pd   -0.09730   -0.00648   -0.02146
 58 Au   -0.07155    0.04725    0.00599
 59 Pd   -0.02509   -0.01087   -0.09685
 60 Pd    0.01814   -0.00324   -0.04503
 61 Pd    0.00255    0.03819   -0.13060
 62 Pd   -0.00623    0.01183   -0.01324

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.751558   -0.001676    9.880747    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.152418    2.469446   10.011215    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571643    0.007329   10.027984    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958282    2.450210   10.025363    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356101    3.272261   12.353772    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959623    0.827700   12.340084    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553166    3.257835   12.343653    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125780    0.818994   12.318513    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538683    1.628892   14.635605    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.978898    4.113434   14.733336    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382702    1.635093   14.646903    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786386    4.097861   14.698875    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.244616    4.928982   16.920778    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.815019    2.450062   17.047988    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.955691    2.393648   17.060573    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547373    4.878002   10.003422    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958475    7.325978    9.880470    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.386319    4.885430   10.023874    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.840458    7.356716   10.026053    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217899    8.208356   12.319651    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.771973    5.738248   12.339537    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.388393    8.180315   12.287474    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.977720    5.741571   12.334636    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377154    6.533234   14.688642    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.795446    9.022715   14.602350    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214063    6.555575   14.623291    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639481    9.029298   14.610542    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.376477   -0.039054   16.919345    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633021    7.382353   16.933079    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.530664   -0.044796   16.921292    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.795379    7.395575   16.917292    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.344053   -0.000334   10.030115    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.755185    2.464056    9.999564    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.818571    0.006889    9.871741    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.295554    2.500328    9.829546    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.712941    3.253591   12.312532    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.292898    0.821144   12.258242    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.201050    3.278170   12.302835    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.781975    0.809809   12.319119    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.200856    1.647327   14.626054    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.649518    4.083452   14.612815    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.721170    1.647887   14.625160    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118819    4.083708   14.660965    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.507412    4.969418   17.076467    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.096179    2.439148   17.085015    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.672817    4.937517   16.934914    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.280519    2.455715   16.919457    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.208327    4.949292   10.002086    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634732    7.373773   10.034751    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.706896    4.928972    9.990314    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.077245    7.372060    9.998081    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534846    8.202814   12.279403    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.129448    5.724828   12.314962    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.043638    8.208666   12.338046    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632382    5.744938   12.312401    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063001    6.563047   14.627596    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.461321    9.014040   14.610662    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539959    6.556057   14.646041    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.963384    9.014680   14.602959    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.705012   -0.017640   16.949006    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.964128    7.397702   16.940046    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865811   -0.021442   16.947944    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.100147    7.399317   16.923857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:40:30  -183.284575  -1.75
iter:   2 19:43:13  -182.659938  -2.41  -2.27
iter:   3 19:45:54  -182.742560  -2.98  -2.44
iter:   4 19:48:37  -182.218970  -3.35  -2.36
iter:   5 19:51:22  -182.117219  -3.74  -2.63
iter:   6 19:54:06  -182.090475c -3.82  -2.80
iter:   7 19:56:45  -182.086113c -4.22  -2.95
iter:   8 19:59:00  -182.084368c -4.49  -3.05
iter:   9 20:01:35  -182.082244c -4.57  -3.15
iter:  10 20:04:03  -182.088882c -4.66  -3.30
iter:  11 20:06:42  -182.083840c -4.92  -3.19
iter:  12 20:09:17  -182.079257c -5.32  -3.31
iter:  13 20:11:58  -182.078772c -5.59  -3.52
iter:  14 20:14:33  -182.079010c -5.68  -3.59
iter:  15 20:17:09  -182.078877c -5.69  -3.67
iter:  16 20:19:42  -182.078913c -5.94  -3.82
iter:  17 20:22:29  -182.079477c -6.01  -3.80
iter:  18 20:25:12  -182.078834c -6.27  -3.79
iter:  19 20:27:54  -182.078707c -6.39  -4.00
iter:  20 20:30:39  -182.078780c -6.44  -4.09c
iter:  21 20:33:22  -182.078759c -6.73  -4.17c
iter:  22 20:36:00  -182.078687c -7.05  -4.24c
iter:  23 20:38:51  -182.078841c -7.00  -4.24c
iter:  24 20:41:37  -182.078651c -7.17  -4.15c
iter:  25 20:44:26  -182.078531c -7.21  -4.31c
iter:  26 20:47:16  -182.078525c -7.35  -4.43c
iter:  27 20:49:59  -182.078513c -7.58c -4.51c

Converged after 27 iterations.

Dipole moment: (-30.246953, 8.282608, 0.046445) |e|*Ang

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

Kinetic:       -335.627056
Potential:      +62.712634
External:        +0.000000
XC:             +97.037064
Entropy (-ST):   -3.493800
Local:           -4.454255
--------------------------
Free energy:   -183.825413
Extrapolated:  -182.078513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52074    1.45599
  0   470     -0.49393    1.34364
  0   471     -0.48856    1.31971
  0   472     -0.46639    1.21697

  1   469     -0.45954    1.18411
  1   470     -0.43952    1.08591
  1   471     -0.43115    1.04429
  1   472     -0.41762    0.97663


Fermi level: -0.42229

No gap

Forces in eV/Ang:
  0 Au   -0.01981    0.00596    0.00348
  1 Pd   -0.00882    0.00321    0.00314
  2 Pd   -0.01636   -0.00138    0.00008
  3 Pd    0.00241    0.01945    0.06954
  4 Pd   -0.01734    0.03240    0.01883
  5 Pd   -0.00580   -0.01799   -0.00475
  6 Pd    0.00659    0.00046    0.00374
  7 Pd    0.02312    0.00031    0.02085
  8 Pd   -0.02513   -0.02646   -0.01825
  9 Au    0.04552    0.02700   -0.00407
 10 Pd    0.00421   -0.01191    0.00092
 11 Pd    0.00853    0.00966   -0.03123
 12 Pd   -0.02045   -0.05540    0.02112
 13 Au    0.00480    0.00974   -0.04148
 14 Au    0.02599    0.04928    0.04252
 15 Pd   -0.00094    0.01463    0.02210
 16 Au    0.01170    0.00095    0.02827
 17 Pd   -0.00095    0.02655    0.04178
 18 Pd   -0.04537   -0.01920   -0.02001
 19 Pd    0.00749   -0.00731    0.00741
 20 Pd    0.01792    0.00840   -0.00838
 21 Pd    0.00874    0.00868   -0.00049
 22 Pd    0.00890   -0.04800    0.03641
 23 Pd    0.01818    0.01444   -0.08044
 24 Pd    0.01028   -0.02509   -0.00909
 25 Au   -0.01224   -0.01311   -0.01624
 26 Pd    0.00692   -0.02026   -0.01477
 27 Pd    0.01571    0.00673    0.03365
 28 Pd    0.01688   -0.01228    0.00558
 29 Pd   -0.03248    0.01780    0.03593
 30 Pd   -0.01639   -0.02023    0.02223
 31 Pd    0.01863    0.00713   -0.00221
 32 Pd   -0.00339    0.00821   -0.01210
 33 Au    0.01602   -0.01526   -0.00318
 34 Au    0.00785   -0.01318    0.03537
 35 Pd    0.00658    0.02578    0.01777
 36 Pd    0.00043    0.00542    0.04189
 37 Au    0.02281    0.00781    0.02984
 38 Pd   -0.01024   -0.01383    0.01843
 39 Pd    0.04370   -0.00324   -0.02426
 40 Pd   -0.00776    0.00564    0.00995
 41 Pd   -0.03175    0.00749   -0.04083
 42 Pd   -0.04211    0.02266   -0.03400
 43 Au    0.02109   -0.00486    0.00288
 44 Au   -0.04842   -0.00959   -0.03552
 45 Pd   -0.00858   -0.03415    0.00652
 46 Pd    0.00191    0.02266   -0.01120
 47 Pd   -0.01392   -0.01674   -0.01293
 48 Pd   -0.00391    0.00872   -0.02443
 49 Pd    0.01110   -0.02072   -0.00164
 50 Pd    0.04681   -0.01734   -0.02222
 51 Pd   -0.00500   -0.00085    0.02309
 52 Au   -0.02998    0.00023    0.04642
 53 Pd   -0.00453   -0.00122   -0.01327
 54 Pd    0.00513    0.00351    0.00899
 55 Pd    0.00017   -0.00992   -0.01084
 56 Pd    0.01020   -0.00406   -0.01546
 57 Pd   -0.01544    0.01130   -0.00410
 58 Au   -0.02226    0.02386   -0.03339
 59 Pd   -0.01553    0.01132   -0.04857
 60 Pd   -0.02223   -0.00079   -0.01818
 61 Pd    0.01792    0.01929   -0.05685
 62 Pd    0.01160   -0.01527    0.00133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.748631   -0.001027    9.885205    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.150756    2.469413   10.011171    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.569255    0.006933   10.027164    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958497    2.452134   10.030586    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355364    3.274922   12.353253    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959156    0.825734   12.338512    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553127    3.258092   12.342265    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127918    0.819227   12.320625    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536478    1.626466   14.633083    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.982469    4.115276   14.728837    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382963    1.633675   14.645763    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787478    4.098826   14.693920    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241823    4.923644   16.923440    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.815045    2.451473   17.040841    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.958324    2.400248   17.060294    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546937    4.880465   10.005171    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.959504    7.327268    9.887002    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.385957    4.888682   10.026591    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.835268    7.355431   10.023537    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.218503    8.207171   12.319861    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.774278    5.739046   12.337501    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.389220    8.181216   12.289106    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.977993    5.737155   12.336844    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.378777    6.535244   14.680048    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796392    9.020148   14.602933    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.212925    6.554346   14.622628    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.640151    9.026959   14.610184    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377816   -0.037390   16.923226    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.634667    7.381009   16.934086    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.528261   -0.041886   16.925453    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.793890    7.393147   16.920184    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.346695    0.000294   10.029015    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.756001    2.464625    9.998553    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.821039    0.005281    9.875912    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.296018    2.497986    9.838536    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.713490    3.256498   12.314677    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.292787    0.821556   12.265059    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.203223    3.278991   12.306229    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.780988    0.808851   12.321001    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.205064    1.646836   14.624421    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.648329    4.084249   14.614924    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.717748    1.648300   14.621718    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.114790    4.086027   14.656518    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.510641    4.967453   17.072135    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.092651    2.438774   17.077253    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.672894    4.933920   16.935983    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.280641    2.457858   16.919637    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207257    4.946916   10.000966    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634294    7.374444   10.031621    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.707728    4.926791    9.990541    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.082580    7.370473    9.996307    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534181    8.202147   12.283421    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.126572    5.725360   12.318561    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.043398    8.208259   12.336106    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632739    5.745115   12.313092    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062638    6.562117   14.627325    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.462017    9.013485   14.610401    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538644    6.557254   14.645302    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.961497    9.016180   14.602026    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.703608   -0.016289   16.944923    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.962231    7.396822   16.938555    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867318   -0.019179   16.943261    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.101773    7.397090   16.924773    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:53:50  -182.189787  -3.33
iter:   2 20:56:28  -182.159440  -3.47  -2.78
iter:   3 20:59:12  -182.139994c -4.13  -2.96
iter:   4 21:01:56  -182.084894c -4.72  -2.90
iter:   5 21:04:40  -182.083843c -5.44  -3.50
iter:   6 21:07:23  -182.083657c -5.54  -3.60
iter:   7 21:10:10  -182.083448c -5.58  -3.72
iter:   8 21:12:55  -182.083556c -5.95  -3.90
iter:   9 21:15:40  -182.083510c -6.39  -4.00c
iter:  10 21:18:30  -182.083731c -6.51  -4.00
iter:  11 21:21:17  -182.083361c -6.60  -4.00c
iter:  12 21:24:10  -182.083432c -6.78  -4.21c
iter:  13 21:26:59  -182.083387c -7.00  -4.30c
iter:  14 21:29:49  -182.083401c -7.36  -4.37c
iter:  15 21:32:32  -182.083393c -7.41c -4.46c

Converged after 15 iterations.

Dipole moment: (-30.400445, 7.745153, 0.045014) |e|*Ang

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

Kinetic:       -333.885016
Potential:      +61.198844
External:        +0.000000
XC:             +96.821858
Entropy (-ST):   -3.495923
Local:           -4.471118
--------------------------
Free energy:   -183.831354
Extrapolated:  -182.083393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52004    1.45671
  0   470     -0.49328    1.34464
  0   471     -0.48782    1.32036
  0   472     -0.46573    1.21805

  1   469     -0.45842    1.18297
  1   470     -0.43886    1.08702
  1   471     -0.43043    1.04507
  1   472     -0.41637    0.97479


Fermi level: -0.42141

No gap

Forces in eV/Ang:
  0 Au    0.00019    0.00613   -0.02872
  1 Pd   -0.00355   -0.00487    0.00093
  2 Pd   -0.01517   -0.00189    0.01105
  3 Pd    0.00321    0.00484    0.05887
  4 Pd    0.02058   -0.01316    0.02558
  5 Pd    0.00682   -0.00569    0.01436
  6 Pd   -0.01248   -0.00254    0.02854
  7 Pd    0.01023    0.00321    0.00453
  8 Pd    0.00618   -0.01045    0.01882
  9 Au    0.00703    0.00258    0.03182
 10 Pd   -0.01242   -0.01799    0.01242
 11 Pd    0.00874    0.00087   -0.00754
 12 Pd   -0.01063   -0.01330    0.00089
 13 Au   -0.00163   -0.00522   -0.01320
 14 Au    0.00044    0.01436    0.03068
 15 Pd   -0.00396    0.01408    0.02800
 16 Au    0.00018   -0.00126   -0.00256
 17 Pd   -0.00277    0.00795    0.03152
 18 Pd   -0.01440   -0.00044   -0.00950
 19 Pd    0.00622   -0.00489   -0.02067
 20 Pd    0.02034    0.00323   -0.01474
 21 Pd    0.00150    0.00712   -0.00660
 22 Pd   -0.01721   -0.00340    0.02509
 23 Pd    0.00058    0.03028   -0.02147
 24 Pd    0.00675   -0.01040    0.01037
 25 Au    0.00295   -0.00477    0.03376
 26 Pd    0.00745    0.00343    0.03046
 27 Pd   -0.00384    0.00138    0.00291
 28 Pd    0.00249   -0.00144   -0.02712
 29 Pd   -0.00583    0.01140    0.00292
 30 Pd   -0.00999   -0.00640   -0.01230
 31 Pd    0.01719    0.00287    0.01061
 32 Pd    0.00757   -0.00449    0.01010
 33 Au   -0.00188   -0.00178   -0.03170
 34 Au   -0.00358   -0.00429   -0.00340
 35 Pd    0.01788    0.00973    0.00156
 36 Pd    0.00091    0.00102    0.00763
 37 Au   -0.01322   -0.00114   -0.00539
 38 Pd   -0.00968    0.01231   -0.00047
 39 Pd    0.00147    0.00427   -0.02284
 40 Pd   -0.00285    0.01677    0.01100
 41 Pd   -0.00003    0.00064   -0.03521
 42 Pd   -0.00038    0.00478   -0.00181
 43 Au    0.00759   -0.00405    0.01252
 44 Au   -0.00461   -0.00749   -0.00872
 45 Pd    0.00175   -0.00269    0.00569
 46 Pd   -0.00706    0.00584    0.00163
 47 Pd    0.00519   -0.01267    0.00261
 48 Pd    0.00270   -0.00035    0.00824
 49 Pd    0.00166   -0.00412    0.00347
 50 Pd    0.02110   -0.01258   -0.00606
 51 Pd   -0.00651   -0.01292   -0.00292
 52 Au   -0.00133    0.00918    0.00003
 53 Pd    0.00320   -0.00061   -0.02696
 54 Pd   -0.00038    0.00959   -0.02504
 55 Pd   -0.00940    0.00743    0.02450
 56 Pd   -0.01767    0.00107   -0.00016
 57 Pd    0.00198    0.00284    0.00824
 58 Au    0.00418   -0.01116   -0.02548
 59 Pd   -0.00652   -0.01107   -0.03848
 60 Pd   -0.00702    0.00281   -0.02285
 61 Pd    0.00124    0.00819   -0.03478
 62 Pd   -0.00161   -0.00652   -0.00824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.746498   -0.000041    9.879625    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.149155    2.468600   10.011715    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565708    0.006595   10.028527    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959201    2.453919   10.042876    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356912    3.276010   12.360643    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959746    0.825014   12.341632    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552065    3.258781   12.348668    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129690    0.819886   12.321522    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535346    1.624679   14.637048    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.985362    4.117432   14.737053    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381864    1.631801   14.649990    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789517    4.098503   14.692256    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239477    4.918588   16.924759    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.814846    2.450435   17.038619    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.958757    2.403876   17.069284    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546817    4.883499   10.010857    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.960120    7.327490    9.887012    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.385503    4.891608   10.034297    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.830050    7.354617   10.021434    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.219359    8.205897   12.317986    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.777908    5.738963   12.336651    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.388497    8.182826   12.285607    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.975898    5.734149   12.343079    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.379358    6.540238   14.672299    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796691    9.017173   14.602439    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.212688    6.552938   14.625353    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.641411    9.026305   14.613007    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378267   -0.036474   16.925380    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.635649    7.379965   16.930426    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.525043   -0.039185   16.927537    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.792053    7.390856   16.919876    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.350696    0.001075   10.030449    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.757400    2.464181    9.999285    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.822770    0.004339    9.869430    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.295600    2.496218    9.837559    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.715725    3.259097   12.314459    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.292756    0.822692   12.263875    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.203314    3.278770   12.305952    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.780311    0.809990   12.320877    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.208135    1.647391   14.619166    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.647662    4.086373   14.615050    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.716057    1.648830   14.614699    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.112833    4.087642   14.656528    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.511528    4.966139   17.076673    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.089463    2.437682   17.076205    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.672948    4.931235   16.936714    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.280148    2.459845   16.918270    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207353    4.943619   10.000750    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.634486    7.374980   10.031423    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708614    4.924740    9.990952    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.088746    7.368162    9.994276    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534039    8.200402   12.281107    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.125064    5.725688   12.321987    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.044481    8.207455   12.332000    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633308    5.745554   12.310290    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.061745    6.561888   14.628943    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.461974    9.013554   14.607971    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538343    6.558133   14.646430    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.960579    9.016990   14.594229    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.701700   -0.016517   16.936403    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.959050    7.397366   16.934820    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868828   -0.016768   16.934564    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.102289    7.395309   16.923533    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:36:22  -182.291919  -3.23
iter:   2 21:38:57  -184.220517  -2.93  -2.67
iter:   3 21:41:36  -182.110998  -3.30  -2.15
iter:   4 21:44:18  -182.091735  -4.43  -3.18
iter:   5 21:47:13  -182.090468c -5.14  -3.48
iter:   6 21:50:07  -182.089829c -5.51  -3.58
iter:   7 21:53:03  -182.089464c -5.53  -3.65
iter:   8 21:55:56  -182.089257c -5.83  -3.82
iter:   9 21:58:45  -182.089202c -6.16  -3.93
iter:  10 22:01:33  -182.089288c -6.33  -3.98
iter:  11 22:04:27  -182.089120c -6.44  -4.06c
iter:  12 22:07:22  -182.089097c -6.76  -4.16c
iter:  13 22:10:09  -182.089122c -6.77  -4.18c
iter:  14 22:12:56  -182.089088c -7.16  -4.28c
iter:  15 22:15:41  -182.089030c -7.29  -4.38c
iter:  16 22:18:31  -182.089092c -7.29  -4.40c
iter:  17 22:21:15  -182.089013c -7.48c -4.42c

Converged after 17 iterations.

Dipole moment: (-30.303742, 7.379061, 0.045951) |e|*Ang

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

Kinetic:       -333.733638
Potential:      +61.085491
External:        +0.000000
XC:             +96.770002
Entropy (-ST):   -3.493980
Local:           -4.463879
--------------------------
Free energy:   -183.836003
Extrapolated:  -182.089013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52015    1.45731
  0   470     -0.49367    1.34657
  0   471     -0.48773    1.32016
  0   472     -0.46504    1.21496

  1   469     -0.45818    1.18202
  1   470     -0.43930    1.08945
  1   471     -0.43074    1.04683
  1   472     -0.41565    0.97143


Fermi level: -0.42136

No gap

Forces in eV/Ang:
  0 Au    0.01108    0.00405   -0.00416
  1 Pd    0.01635    0.00432    0.00754
  2 Pd    0.00920    0.00329    0.00843
  3 Pd   -0.00138    0.00561    0.03360
  4 Pd    0.00694   -0.00969    0.02348
  5 Pd    0.00120   -0.01466    0.01551
  6 Pd   -0.00119   -0.00577    0.02768
  7 Pd    0.00204   -0.00698   -0.00900
  8 Pd    0.01030    0.00446    0.01980
  9 Au   -0.00253   -0.00754    0.02372
 10 Pd   -0.00937   -0.00369    0.01029
 11 Pd    0.00120    0.00544   -0.00307
 12 Pd   -0.00854    0.00075    0.00458
 13 Au    0.00039   -0.00294   -0.00993
 14 Au   -0.00650   -0.00082    0.01217
 15 Pd    0.00250   -0.01235    0.01824
 16 Au    0.00236   -0.00769    0.00140
 17 Pd   -0.00552   -0.01256    0.01600
 18 Pd    0.01078   -0.00371   -0.00729
 19 Pd    0.00310   -0.00551   -0.00347
 20 Pd    0.00795    0.01746   -0.00655
 21 Pd    0.01425    0.00074   -0.02242
 22 Pd    0.00129    0.00669    0.01244
 23 Pd    0.00506    0.00790   -0.00997
 24 Pd    0.01618    0.00320   -0.00990
 25 Au    0.00564   -0.00107   -0.00191
 26 Pd   -0.00141   -0.00375    0.00107
 27 Pd   -0.00386   -0.00275    0.00621
 28 Pd   -0.00562    0.00092    0.00191
 29 Pd    0.00158   -0.00276    0.00425
 30 Pd   -0.01301   -0.00492   -0.00538
 31 Pd   -0.00787    0.00140    0.00143
 32 Pd   -0.01076    0.00297    0.00756
 33 Au   -0.01036    0.00135   -0.00314
 34 Au    0.00047    0.00561    0.00528
 35 Pd   -0.00516   -0.00110   -0.00503
 36 Pd    0.00363    0.00124   -0.03076
 37 Au    0.00705    0.00495   -0.00947
 38 Pd    0.00052   -0.00372   -0.00669
 39 Pd   -0.01108    0.00892   -0.00781
 40 Pd    0.00294    0.00780   -0.00442
 41 Pd    0.00744    0.00904   -0.01175
 42 Pd    0.01186   -0.00368    0.01867
 43 Au   -0.00321   -0.00095    0.00511
 44 Au    0.00190   -0.00163   -0.01354
 45 Pd    0.00123    0.00070    0.00675
 46 Pd   -0.00524   -0.00855   -0.00726
 47 Pd    0.00113    0.00601   -0.00634
 48 Pd    0.00158   -0.00066   -0.00441
 49 Pd    0.00198    0.00209   -0.00022
 50 Pd   -0.00512   -0.00980   -0.00496
 51 Pd   -0.01103    0.00098   -0.01514
 52 Au   -0.00210    0.01860   -0.01104
 53 Pd   -0.00188    0.00115   -0.00547
 54 Pd   -0.00545    0.00963   -0.00289
 55 Pd   -0.00738    0.00946   -0.00094
 56 Pd   -0.02153   -0.00277   -0.00810
 57 Pd   -0.00395   -0.00656    0.00791
 58 Au    0.00361   -0.01390   -0.00454
 59 Pd   -0.01265   -0.00771   -0.02771
 60 Pd    0.00336    0.00650   -0.02374
 61 Pd   -0.00003    0.00025   -0.02261
 62 Pd   -0.00248    0.00253   -0.00190

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    94.954    94.953   0.3% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    417.244   417.244   1.2% |
Hamiltonian:                                48.472     0.190   0.0% |
 Atomic:                                     9.670     7.552   0.0% |
  XC Correction:                             2.118     2.118   0.0% |
 Calculate atomic Hamiltonians:             29.537    29.537   0.1% |
 Communicate:                                0.033     0.033   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.092     0.092   0.0% |
 XC 3D grid:                                 8.947     8.947   0.0% |
LCAO initialization:                       245.414     0.387   0.0% |
 LCAO eigensolver:                           9.201     0.005   0.0% |
  Calculate projections:                     0.137     0.137   0.0% |
  DenseAtomicCorrection:                     0.122     0.122   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           2.078     2.078   0.0% |
  Potential matrix:                          6.753     6.753   0.0% |
  Sum over cells:                            0.080     0.080   0.0% |
 LCAO to grid:                             233.787   233.787   0.6% |
 Set positions (LCAO WFS):                   2.039     0.482   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.141     1.141   0.0% |
  ST tci:                                    0.331     0.331   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.844     0.844   0.0% |
Redistribute:                                0.136     0.136   0.0% |
SCF-cycle:                               35335.705  1417.320   3.9% |-|
 Davidson:                               30312.591  5840.193  16.1% |-----|
  Apply H:                                2615.393  2565.618   7.1% |--|
   HMM T:                                   49.774    49.774   0.1% |
  Subspace diag:                          4888.637     0.074   0.0% |
   calc_h_matrix:                         3437.559   903.741   2.5% ||
    Apply H:                              2533.818  2481.211   6.8% |--|
     HMM T:                                 52.608    52.608   0.1% |
   diagonalize:                            170.125   170.125   0.5% |
   rotate_psi:                            1280.879  1280.879   3.5% ||
  calc. matrices:                        10652.850  5532.777  15.3% |-----|
   Apply H:                               5120.074  5019.879  13.8% |-----|
    HMM T:                                 100.194   100.194   0.3% |
  diagonalize:                            3989.656  3989.656  11.0% |---|
  rotate_psi:                             2325.861  2325.861   6.4% |--|
 Density:                                 2386.366     0.016   0.0% |
  Atomic density matrices:                   6.663     6.663   0.0% |
  Mix:                                     919.967   919.967   2.5% ||
  Multipole moments:                         0.264     0.264   0.0% |
  Pseudo density:                         1459.456  1459.441   4.0% |-|
   Symmetrize density:                       0.015     0.015   0.0% |
 Hamiltonian:                             1113.855     5.008   0.0% |
  Atomic:                                  161.843   111.418   0.3% |
   XC Correction:                           50.425    50.425   0.1% |
  Calculate atomic Hamiltonians:           723.398   723.398   2.0% ||
  Communicate:                               1.019     1.019   0.0% |
  Poisson:                                   2.468     2.468   0.0% |
  XC 3D grid:                              220.118   220.118   0.6% |
 Orthonormalize:                           105.574     0.005   0.0% |
  calc_s_matrix:                            18.060    18.060   0.0% |
  inverse-cholesky:                          2.297     2.297   0.0% |
  projections:                              58.228    58.228   0.2% |
  rotate_psi_s:                             26.984    26.984   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     133.513   133.513   0.4% |
-------------------------------------------------------------------
Total:                                             36276.284 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 22:22:01 2023
