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

User:   lacmarco@node492.cluster
Date:   Mon Mar 27 12:07:12 2023
Arch:   x86_64
Pid:    34737
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: 250.85 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     Pd    Pd     PAu    Pd     Pd       
                                                            
            Pd     Au    PPd    AAu    Pd     Pd            
       Au     Pd    PPd    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    AAu    PAu    PPd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    PAu    AAu    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     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 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 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 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 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 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 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 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     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 12:15:10  -235.157583
iter:   2 12:18:12  -219.621500  -1.31  -1.20
iter:   3 12:21:16  -236.296860  -1.31  -1.26
iter:   4 12:24:17  -204.493190  -1.17  -1.23
iter:   5 12:27:19  -195.054961  -0.77  -1.40
iter:   6 12:30:19  -187.196122  -1.88  -1.73
iter:   7 12:33:21  -184.084056  -2.22  -1.79
iter:   8 12:36:29  -182.355910  -2.12  -1.86
iter:   9 12:39:39  -183.094195  -2.16  -1.97
iter:  10 12:42:51  -182.101336  -2.77  -2.03
iter:  11 12:46:00  -181.583026  -3.17  -2.07
iter:  12 12:49:11  -181.413155  -3.17  -2.17
iter:  13 12:52:19  -181.258569c -3.14  -2.30
iter:  14 12:55:27  -181.184652c -3.46  -2.47
iter:  15 12:58:30  -181.272044c -3.62  -2.56
iter:  16 13:01:34  -181.310237c -3.68  -2.54
iter:  17 13:04:38  -181.098622c -3.88  -2.54
iter:  18 13:07:45  -181.074956c -3.96  -2.78
iter:  19 13:10:54  -181.065579c -4.43  -2.94
iter:  20 13:14:03  -181.061458c -4.79  -3.01
iter:  21 13:17:14  -181.064065c -4.64  -3.07
iter:  22 13:20:23  -181.106398c -4.49  -3.07
iter:  23 13:23:32  -181.057059c -4.73  -2.91
iter:  24 13:26:41  -181.056147c -5.20  -3.22
iter:  25 13:29:51  -181.055904c -5.64  -3.27
iter:  26 13:33:01  -181.055696c -5.71  -3.31
iter:  27 13:36:12  -181.055482c -5.65  -3.38
iter:  28 13:39:17  -181.061887c -5.34  -3.44
iter:  29 13:42:39  -181.055361c -5.57  -3.35
iter:  30 13:45:47  -181.055025c -6.01  -3.57
iter:  31 13:48:54  -181.055171c -5.90  -3.63
iter:  32 13:51:59  -181.055244c -6.20  -3.73
iter:  33 13:55:03  -181.055044c -6.51  -3.80
iter:  34 13:58:10  -181.055847c -6.49  -3.83
iter:  35 14:01:16  -181.054998c -6.60  -3.80
iter:  36 14:04:25  -181.054822c -6.66  -3.90
iter:  37 14:07:34  -181.054731c -6.55  -3.98
iter:  38 14:10:38  -181.054734c -7.05  -4.06c
iter:  39 14:13:46  -181.054542c -7.32  -4.10c
iter:  40 14:17:01  -181.054791c -7.28  -4.13c
iter:  41 14:20:14  -181.054431c -7.31  -4.12c
iter:  42 14:23:25  -181.054305c -7.31  -4.19c
iter:  43 14:26:31  -181.054286c -7.46c -4.29c

Converged after 43 iterations.

Dipole moment: (-32.280308, -2.966487, 0.038511) |e|*Ang

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

Kinetic:       -313.893191
Potential:      +46.480545
External:        +0.000000
XC:             +92.520708
Entropy (-ST):   -3.509127
Local:           -4.407785
--------------------------
Free energy:   -182.808849
Extrapolated:  -181.054286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50746    1.45231
  0   470     -0.48740    1.36903
  0   471     -0.47352    1.30759
  0   472     -0.45781    1.23488

  1   469     -0.45691    1.23063
  1   470     -0.44267    1.16218
  1   471     -0.42365    1.06842
  1   472     -0.41236    1.01206


Fermi level: -0.40994

No gap

Forces in eV/Ang:
  0 Au   -0.12067   -0.05788   -0.60995
  1 Pd   -0.01290    0.07690   -0.10315
  2 Pd    0.13716   -0.09275   -0.18313
  3 Pd    0.08959   -0.01183   -0.06440
  4 Pd    0.13592    0.21865   -0.07958
  5 Au    0.25413   -0.14267   -0.41771
  6 Pd    0.07199    0.14530   -0.00458
  7 Au   -0.19846    0.01861    0.02690
  8 Au   -0.07810    0.06522    0.19800
  9 Pd    0.08145    0.27676    0.16707
 10 Au    0.17631    0.09852    0.02328
 11 Pd   -0.24806    0.13722   -0.09723
 12 Au   -0.15577    0.19451    0.47381
 13 Au   -0.12413    0.20733    0.46525
 14 Pd   -0.01342    0.06226    0.06142
 15 Au    0.12091   -0.07171   -0.60952
 16 Pd    0.02649    0.01817    0.04066
 17 Pd    0.12397    0.01718    0.07184
 18 Pd    0.06485   -0.14241    0.07473
 19 Pd    0.04485   -0.31876    0.02323
 20 Pd    0.04759   -0.03514   -0.09256
 21 Pd   -0.08807   -0.14594    0.01560
 22 Pd    0.21171   -0.01476    0.12115
 23 Au   -0.03162   -0.24761    0.36568
 24 Pd   -0.02717   -0.16237    0.08884
 25 Pd   -0.00567    0.24265   -0.17726
 26 Pd    0.02629   -0.43231    0.08577
 27 Pd   -0.17090   -0.20188    0.06615
 28 Pd    0.02851    0.11357   -0.07185
 29 Pd    0.02710   -0.23281    0.05892
 30 Pd    0.03117    0.19341   -0.07828
 31 Pd    0.08662   -0.05663   -0.01100
 32 Pd    0.02044    0.01247    0.11764
 33 Pd   -0.12398   -0.02074    0.08572
 34 Pd   -0.07358    0.14175    0.06920
 35 Pd   -0.15802    0.00534   -0.06536
 36 Pd   -0.27596    0.02213    0.17435
 37 Pd   -0.02415   -0.03937   -0.17843
 38 Pd    0.24256   -0.04764   -0.08910
 39 Pd    0.18386   -0.07228   -0.38190
 40 Au    0.11475   -0.08723   -0.27901
 41 Pd   -0.24031   -0.15150   -0.10606
 42 Pd    0.10438    0.21994   -0.06273
 43 Pd   -0.02838    0.12755   -0.23806
 44 Au   -0.09459    0.05261    0.62486
 45 Pd    0.17500    0.15602    0.07408
 46 Pd    0.09336   -0.06839    0.13576
 47 Pd    0.02089   -0.00863    0.13607
 48 Pd   -0.02058    0.00414    0.07982
 49 Pd   -0.22397   -0.06862   -0.04780
 50 Pd   -0.06705    0.22516   -0.03601
 51 Pd    0.03816    0.18976    0.09816
 52 Au   -0.14165    0.09475    0.20581
 53 Pd    0.00199   -0.01139    0.04113
 54 Pd   -0.17072    0.08341   -0.08497
 55 Pd    0.04033    0.20341    0.07286
 56 Pd   -0.01071   -0.23420   -0.21872
 57 Pd   -0.02509   -0.02067    0.10146
 58 Pd   -0.00713    0.03785   -0.20872
 59 Pd    0.05456   -0.11620   -0.04446
 60 Pd   -0.03221    0.02216   -0.15114
 61 Au    0.14989   -0.21324    0.47955
 62 Pd   -0.05456   -0.15652   -0.12978

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.690205   -0.005788    9.939005    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119746    2.465063    9.989685    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553517   -0.009275    9.981687    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967524    2.456189    9.993560    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390922    3.298361   12.308874    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.983978    0.804857   12.275061    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546999    3.291026   12.316375    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.101191    0.820985   12.319522    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.531990    1.644770   14.653465    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966710    4.123297   14.650372    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394961    1.648100   14.635994    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771288    4.109342   14.623942    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.199281    4.934195   16.997879    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.783680    2.478105   16.997023    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.957223    2.463598   16.956640    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.551892    4.907573    9.939048    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961214    7.373933   10.004066    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.389727    4.916462   10.007184    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.802579    7.357875   10.007473    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.219343    8.159364   12.319155    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800853    5.730354   12.307577    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.368522    8.176646   12.318393    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.979736    5.732392   12.328947    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.374167    6.528231   14.670233    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.793377    8.994128   14.642549    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214292    6.577257   14.615939    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.636251    8.967133   14.642242    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.360240   -0.020188   16.957113    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636474    7.383473   16.943313    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.542511   -0.023281   16.956390    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799210    7.391457   16.942670    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.385991   -0.005663    9.998900    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.798138    2.458619   10.011764    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.852344   -0.002074   10.008572    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.276149    2.471547   10.006920    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.686470    3.277030   12.310296    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.255911    0.821337   12.334267    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.212443    3.272559   12.298990    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.820350    0.814360   12.307923    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.233244    1.631020   14.595475    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.645097    4.086897   14.605764    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.678241    1.623098   14.623059    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.131474    4.117614   14.627392    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536962    4.927499   16.926692    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.111577    2.462633   17.012984    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.719772    4.930346   16.957905    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.292843    2.450533   16.964074    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.216947    4.913881   10.013607    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.631565    7.372530   10.007982    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.679874    4.907882    9.995220    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.114331    7.394632    9.996399    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.543617    8.210216   12.326649    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.106871    5.743344   12.337413    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052586    8.190101   12.320946    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.616550    5.742209   12.308335    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.056420    6.573333   14.640951    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.470080    8.986944   14.611793    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537292    6.550925   14.643811    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957852    9.014149   14.612793    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.707728   -0.011620   16.946051    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955344    7.374332   16.935383    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.879732   -0.021324   16.998453    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.115580    7.356464   16.937520    ( 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 14:31:11  -187.912507  -1.58
iter:   2 14:34:18  -199.142993  -1.65  -1.92
iter:   3 14:37:25  -183.317399  -2.08  -1.73
iter:   4 14:40:31  -181.838309  -2.86  -2.19
iter:   5 14:43:37  -181.635933  -3.16  -2.43
iter:   6 14:46:47  -181.425203c -3.49  -2.50
iter:   7 14:50:01  -181.381334c -3.59  -2.70
iter:   8 14:53:12  -181.354409c -3.85  -2.81
iter:   9 14:56:23  -181.347132c -4.11  -2.96
iter:  10 14:59:33  -181.346979c -4.71  -3.08
iter:  11 15:02:43  -181.353689c -4.86  -3.10
iter:  12 15:05:51  -181.340888c -5.01  -3.09
iter:  13 15:08:58  -181.340275c -4.88  -3.22
iter:  14 15:12:05  -181.338888c -5.19  -3.36
iter:  15 15:15:12  -181.338380c -5.54  -3.39
iter:  16 15:18:19  -181.338364c -5.73  -3.47
iter:  17 15:21:22  -181.341608c -5.57  -3.49
iter:  18 15:24:31  -181.337611c -5.69  -3.44
iter:  19 15:27:39  -181.337747c -5.72  -3.59
iter:  20 15:30:54  -181.337417c -6.09  -3.75
iter:  21 15:34:05  -181.337463c -6.24  -3.80
iter:  22 15:37:16  -181.337302c -6.37  -3.86
iter:  23 15:40:23  -181.338431c -6.19  -3.92
iter:  24 15:43:29  -181.337211c -6.41  -3.82
iter:  25 15:46:40  -181.337478c -6.73  -4.03c
iter:  26 15:49:50  -181.337402c -6.86  -4.11c
iter:  27 15:53:00  -181.337522c -7.09  -4.16c
iter:  28 15:56:10  -181.337456c -7.18  -4.20c
iter:  29 15:59:16  -181.337689c -7.40c -4.27c

Converged after 29 iterations.

Dipole moment: (-32.754321, 0.928210, 0.034377) |e|*Ang

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

Kinetic:       -319.990547
Potential:      +50.669632
External:        +0.000000
XC:             +94.145420
Entropy (-ST):   -3.513086
Local:           -4.405651
--------------------------
Free energy:   -183.094232
Extrapolated:  -181.337689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51259    1.45047
  0   470     -0.49100    1.36037
  0   471     -0.48229    1.32190
  0   472     -0.46102    1.22360

  1   469     -0.45935    1.21565
  1   470     -0.45086    1.17483
  1   471     -0.42927    1.06857
  1   472     -0.41886    1.01663


Fermi level: -0.41554

No gap

Forces in eV/Ang:
  0 Au   -0.03899    0.01188   -0.24549
  1 Pd   -0.00350    0.00308   -0.03504
  2 Pd   -0.01491   -0.06755   -0.08656
  3 Pd    0.05904    0.02068   -0.07414
  4 Pd    0.03399    0.02770   -0.01227
  5 Au   -0.00322   -0.00628    0.05595
  6 Pd    0.07268    0.06771   -0.04414
  7 Au   -0.02030   -0.08587   -0.11613
  8 Au    0.00860   -0.01683    0.04466
  9 Pd    0.00194    0.00876    0.10196
 10 Au    0.02817   -0.05561   -0.00347
 11 Pd    0.09956    0.03235    0.05629
 12 Au    0.00971    0.09272    0.09553
 13 Au    0.03408    0.01583    0.15774
 14 Pd   -0.03851    0.02177    0.03390
 15 Au   -0.00901    0.05696   -0.23178
 16 Pd   -0.02101   -0.02350    0.05095
 17 Pd    0.06112    0.02093    0.01157
 18 Pd    0.02403   -0.04132    0.04634
 19 Pd   -0.04374    0.00631   -0.02958
 20 Pd    0.00527   -0.00209    0.03096
 21 Pd   -0.00527   -0.02615   -0.02379
 22 Pd   -0.01961    0.01173   -0.00836
 23 Au    0.01936   -0.02369    0.18975
 24 Pd   -0.02726   -0.03728   -0.05586
 25 Pd   -0.01040   -0.09544    0.00883
 26 Pd    0.00135    0.02841   -0.07055
 27 Pd   -0.00112   -0.06479   -0.03133
 28 Pd   -0.00405   -0.02757    0.01093
 29 Pd    0.00201   -0.05953    0.02777
 30 Pd    0.04000    0.09651    0.01047
 31 Pd    0.09830   -0.04408   -0.10413
 32 Pd    0.00005   -0.00857    0.03728
 33 Pd   -0.02271    0.00749    0.01661
 34 Pd   -0.03252   -0.00233    0.02327
 35 Pd   -0.02139    0.01003   -0.09374
 36 Pd    0.01900   -0.03851   -0.16747
 37 Pd   -0.05701    0.03361   -0.06308
 38 Pd    0.01152    0.00725   -0.02974
 39 Pd   -0.07004   -0.01584    0.10189
 40 Au   -0.08709    0.11141    0.10356
 41 Pd    0.02996   -0.02941    0.08224
 42 Pd    0.01023   -0.02333    0.05198
 43 Pd    0.00670    0.04126   -0.10252
 44 Au   -0.04371    0.00622    0.28268
 45 Pd   -0.00883    0.05902   -0.01600
 46 Pd   -0.03385    0.01256    0.00332
 47 Pd   -0.00196   -0.00408    0.03454
 48 Pd    0.01754    0.00527    0.03258
 49 Pd   -0.04491    0.01907    0.00138
 50 Pd   -0.01205    0.02803    0.03768
 51 Pd    0.02247   -0.04577    0.00072
 52 Au    0.04934    0.04274   -0.17763
 53 Pd    0.01699   -0.01554   -0.01904
 54 Pd   -0.04590    0.01295   -0.01642
 55 Pd   -0.05147   -0.02028    0.03716
 56 Pd    0.04775    0.00695    0.01180
 57 Pd    0.03513    0.07057   -0.03575
 58 Pd   -0.01934   -0.06276   -0.02126
 59 Pd    0.04471   -0.03994   -0.05122
 60 Pd   -0.01867    0.00880   -0.06822
 61 Au   -0.04802   -0.00511    0.14343
 62 Pd   -0.02422   -0.02998   -0.05869

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.683874   -0.005279    9.901389    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119147    2.466574    9.984074    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553847   -0.018498    9.968904    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975713    2.458409    9.983999    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396902    3.304854   12.306257    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.987419    0.801987   12.275278    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556506    3.301057   12.311189    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.095858    0.811308   12.306463    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.531815    1.643797   14.661615    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968157    4.128466   14.664700    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.400873    1.643131   14.635941    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779108    4.115152   14.629008    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.198069    4.947864   17.016066    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.785769    2.483052   17.022293    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.952557    2.467056   16.961492    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.552662    4.913100    9.903029    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959177    7.371482   10.010582    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.398674    4.919146   10.009604    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.806338    7.350947   10.013967    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214946    8.155311   12.316075    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.802178    5.729584   12.309777    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.366589    8.171424   12.315870    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.980640    5.733530   12.329796    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.375936    6.521768   14.697719    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789809    8.987368   14.637407    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213000    6.569834   14.614302    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.636803    8.963938   14.635350    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.357545   -0.030730   16.954473    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636432    7.381981   16.943501    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.543150   -0.033676   16.960493    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804316    7.405549   16.942708    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.398687   -0.011624    9.986663    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.798451    2.457813   10.017851    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.847851   -0.001518   10.011783    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.271275    2.473404   10.010656    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.681618    3.278274   12.298448    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.253972    0.817205   12.317469    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205471    3.275864   12.288999    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.825326    0.814486   12.303137    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.227883    1.628099   14.601555    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.636723    4.098504   14.613584    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.678107    1.617414   14.631002    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.134226    4.118211   14.632476    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.537313    4.934197   16.911233    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.105090    2.464143   17.055135    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.721374    4.939530   16.957162    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.290320    2.450963   16.966496    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.217034    4.913279   10.019653    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633290    7.373203   10.012957    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.671306    4.909064    9.994663    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.111928    7.401262   10.000226    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.546795    8.207758   12.328206    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.110465    5.749720   12.319908    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.054586    8.188128   12.319356    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.608666    5.744963   12.305156    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051057    6.574035   14.646353    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.475456    8.984235   14.609878    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.540988    6.558796   14.641188    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.955503    9.007441   14.607196    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.713731   -0.017994   16.939446    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.952697    7.375685   16.925206    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.876415   -0.025117   17.022278    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.111953    7.350639   16.928768    ( 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 16:03:51  -182.774776  -2.29
iter:   2 16:07:04  -182.388169  -2.51  -2.28
iter:   3 16:10:16  -183.112758  -2.80  -2.35
iter:   4 16:13:25  -181.461881  -3.37  -2.18
iter:   5 16:16:35  -181.411837  -4.22  -2.85
iter:   6 16:19:42  -181.398719c -4.17  -3.05
iter:   7 16:22:50  -181.396453c -4.65  -3.16
iter:   8 16:25:58  -181.392020c -4.67  -3.26
iter:   9 16:29:08  -181.391290c -5.14  -3.39
iter:  10 16:32:18  -181.392539c -5.52  -3.43
iter:  11 16:35:29  -181.389992c -5.70  -3.48
iter:  12 16:38:39  -181.390214c -5.70  -3.61
iter:  13 16:41:47  -181.389867c -5.72  -3.74
iter:  14 16:44:59  -181.390170c -6.13  -3.84
iter:  15 16:48:15  -181.389822c -6.39  -3.93
iter:  16 16:51:31  -181.390401c -6.47  -3.89
iter:  17 16:54:48  -181.389621c -6.52  -3.94
iter:  18 16:58:09  -181.389805c -6.62  -4.10c
iter:  19 17:01:34  -181.389717c -7.00  -4.23c
iter:  20 17:05:01  -181.389772c -6.90  -4.31c
iter:  21 17:08:27  -181.389631c -7.15  -4.41c
iter:  22 17:11:50  -181.389905c -7.06  -4.37c
iter:  23 17:15:15  -181.389655c -7.41c -4.37c

Converged after 23 iterations.

Dipole moment: (-31.550384, 2.789563, 0.029602) |e|*Ang

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

Kinetic:       -323.236119
Potential:      +53.230254
External:        +0.000000
XC:             +94.859562
Entropy (-ST):   -3.512017
Local:           -4.487343
--------------------------
Free energy:   -183.145663
Extrapolated:  -181.389655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51699    1.45033
  0   470     -0.49404    1.35428
  0   471     -0.48800    1.32763
  0   472     -0.46279    1.21087

  1   469     -0.46279    1.21088
  1   470     -0.45514    1.17407
  1   471     -0.43308    1.06545
  1   472     -0.42337    1.01700


Fermi level: -0.41997

No gap

Forces in eV/Ang:
  0 Au    0.00830   -0.01010   -0.13656
  1 Pd    0.02307   -0.00698   -0.01058
  2 Pd   -0.01287   -0.01086   -0.02950
  3 Pd    0.01383   -0.00317   -0.02238
  4 Pd   -0.03432   -0.03227    0.06031
  5 Au   -0.05720    0.03797    0.00024
  6 Pd    0.02001   -0.00341   -0.04415
  7 Au    0.02791   -0.00209   -0.07578
  8 Au   -0.03842   -0.00528    0.00474
  9 Pd    0.03136   -0.07990    0.01604
 10 Au   -0.00303    0.01368    0.05201
 11 Pd    0.07121   -0.06430    0.10273
 12 Au    0.00865    0.01960    0.06375
 13 Au    0.00841   -0.01565    0.05052
 14 Pd   -0.01413   -0.02762    0.01841
 15 Au   -0.01400    0.02377   -0.11273
 16 Pd   -0.01150   -0.00954    0.01716
 17 Pd   -0.00006    0.01523   -0.01319
 18 Pd   -0.01134    0.01719    0.00562
 19 Pd   -0.02685    0.07346   -0.00682
 20 Pd   -0.04887    0.02360    0.09830
 21 Pd    0.00767   -0.00316   -0.02647
 22 Pd   -0.02707   -0.00639   -0.00545
 23 Au    0.03973   -0.02245    0.02034
 24 Pd    0.01011    0.01337   -0.09031
 25 Pd   -0.01592   -0.04290    0.04627
 26 Pd   -0.02651    0.07100   -0.05734
 27 Pd    0.02584    0.01410   -0.03743
 28 Pd   -0.01128   -0.02112    0.02537
 29 Pd    0.01360    0.03543    0.00435
 30 Pd    0.04159    0.04165    0.06694
 31 Pd    0.00424    0.00230   -0.06200
 32 Pd   -0.01437   -0.01327   -0.03743
 33 Pd    0.02073   -0.01182   -0.04526
 34 Pd   -0.00271   -0.02533   -0.04571
 35 Pd    0.03069    0.00962    0.03837
 36 Pd    0.08087   -0.01664   -0.07396
 37 Pd    0.00483    0.00723    0.08283
 38 Pd   -0.04855    0.00006    0.02701
 39 Pd   -0.01634    0.01011    0.11905
 40 Au   -0.01403   -0.02379    0.05411
 41 Pd    0.04710    0.04893    0.02883
 42 Pd   -0.04671   -0.06552   -0.01655
 43 Pd   -0.01207   -0.00101   -0.00553
 44 Au   -0.00297   -0.00130    0.13347
 45 Pd   -0.03946   -0.02037    0.01005
 46 Pd   -0.04362    0.02842   -0.01161
 47 Pd   -0.00089    0.00514   -0.04076
 48 Pd    0.02434    0.00931   -0.00937
 49 Pd    0.01466    0.02612   -0.02808
 50 Pd    0.01460   -0.02534   -0.01652
 51 Pd    0.00901   -0.04608   -0.02581
 52 Au    0.03320   -0.05401   -0.07173
 53 Pd    0.00230    0.00949    0.00153
 54 Pd    0.04065   -0.01201    0.03816
 55 Pd   -0.00228   -0.05387   -0.06695
 56 Pd    0.02427    0.05075    0.04562
 57 Pd   -0.01678    0.00926   -0.10732
 58 Pd   -0.01102    0.01789    0.01617
 59 Pd   -0.00913    0.00924   -0.01830
 60 Pd   -0.03250    0.03761    0.04101
 61 Au   -0.03671    0.02595    0.05943
 62 Pd    0.00337    0.02212   -0.00310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.681768   -0.006845    9.865144    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121875    2.466767    9.979871    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553268   -0.023990    9.958991    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981193    2.458720    9.977071    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395558    3.304569   12.312672    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.982984    0.804905   12.272355    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.563157    3.305343   12.303430    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.096141    0.807616   12.291872    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526117    1.643218   14.666669    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.973415    4.121835   14.673287    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.403924    1.643829   14.642950    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789567    4.109800   14.643710    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.197633    4.956878   17.034589    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.786743    2.484310   17.041608    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.948883    2.465134   16.966147    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.551976    4.917743    9.870516    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.957105    7.369456   10.015532    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.402849    4.922265   10.009274    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.806693    7.349637   10.017634    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.210118    8.161197   12.314214    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796565    5.732159   12.322877    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.366251    8.168032   12.311566    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.978940    5.732998   12.330268    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.381596    6.514638   14.713144    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789636    8.985471   14.624255    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.210386    6.563215   14.618515    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633700    8.968989   14.625882    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.358723   -0.034205   16.949048    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.635136    7.379474   16.946394    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545376   -0.034509   16.963001    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.811900    7.417618   16.950982    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.404535   -0.013919    9.973916    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796819    2.455858   10.016002    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.848036   -0.003023   10.007616    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.268594    2.471776   10.006501    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.682738    3.280037   12.298686    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.261922    0.813654   12.302817    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203374    3.277745   12.294961    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.822512    0.814194   12.304296    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.225097    1.627836   14.616713    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.632632    4.098992   14.621563    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.682525    1.620681   14.636949    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.129833    4.111386   14.631704    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.535644    4.937448   16.903102    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.101630    2.464908   17.092744    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.718030    4.941348   16.958752    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284319    2.454372   16.966839    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.217100    4.913673   10.017485    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.636984    7.374708   10.014126    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.668468    4.912443    9.990408    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.112485    7.401988    9.999191    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549427    8.202157   12.326087    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.115134    5.745626   12.305519    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055638    8.188573   12.319274    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.609894    5.744995   12.308405    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049082    6.568665   14.640034    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.480552    8.988232   14.613603    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539949    6.562757   14.626809    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.953137    9.007614   14.605758    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.715126   -0.019959   16.934286    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.947205    7.381303   16.925782    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.871445   -0.024636   17.042342    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.110670    7.350282   16.924205    ( 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 17:19:52  -181.800378  -2.60
iter:   2 17:22:59  -181.546172  -3.01  -2.51
iter:   3 17:26:09  -181.460013c -3.81  -2.81
iter:   4 17:29:16  -181.470882c -4.24  -2.95
iter:   5 17:32:23  -181.430320c -4.56  -2.88
iter:   6 17:35:29  -181.423936c -4.75  -3.21
iter:   7 17:38:37  -181.422654c -4.95  -3.36
iter:   8 17:41:42  -181.421679c -5.28  -3.48
iter:   9 17:44:52  -181.422084c -5.74  -3.56
iter:  10 17:48:10  -181.423406c -5.52  -3.63
iter:  11 17:51:26  -181.422439c -5.61  -3.47
iter:  12 17:54:36  -181.421077c -5.95  -3.70
iter:  13 17:57:42  -181.421236c -6.37  -3.91
iter:  14 18:00:54  -181.421034c -6.65  -3.96
iter:  15 18:04:04  -181.421299c -6.47  -4.03c
iter:  16 18:07:11  -181.420899c -6.66  -4.14c
iter:  17 18:10:15  -181.421124c -6.87  -4.10c
iter:  18 18:13:22  -181.420902c -7.05  -4.25c
iter:  19 18:16:37  -181.420947c -7.35  -4.37c
iter:  20 18:19:52  -181.420861c -7.24  -4.44c
iter:  21 18:23:03  -181.420925c -7.40c -4.52c

Converged after 21 iterations.

Dipole moment: (-31.298235, 3.772342, 0.029793) |e|*Ang

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

Kinetic:       -328.349940
Potential:      +57.455440
External:        +0.000000
XC:             +95.726623
Entropy (-ST):   -3.504147
Local:           -4.500974
--------------------------
Free energy:   -183.172998
Extrapolated:  -181.420925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52028    1.44775
  0   470     -0.49767    1.35301
  0   471     -0.49095    1.32322
  0   472     -0.46430    1.19932

  1   469     -0.46546    1.20487
  1   470     -0.45748    1.16634
  1   471     -0.43628    1.06181
  1   472     -0.42724    1.01670


Fermi level: -0.42390

No gap

Forces in eV/Ang:
  0 Au    0.02974   -0.01168   -0.05583
  1 Pd    0.02145    0.00279   -0.01592
  2 Pd    0.00193    0.01713   -0.03255
  3 Pd   -0.01155    0.00162   -0.01017
  4 Pd   -0.01516   -0.02883    0.04680
  5 Au   -0.01733    0.03498   -0.03043
  6 Pd   -0.01108   -0.02119   -0.03843
  7 Au   -0.00341    0.04781   -0.04595
  8 Au   -0.04100    0.01811   -0.00622
  9 Pd    0.00379   -0.04766   -0.02318
 10 Au   -0.03462    0.01193    0.03309
 11 Pd    0.01407   -0.06671    0.09893
 12 Au   -0.00418   -0.02145    0.04656
 13 Au   -0.01537   -0.01186    0.02796
 14 Pd   -0.00657   -0.03439    0.02621
 15 Au    0.00241   -0.01875   -0.03328
 16 Pd    0.00523   -0.00085   -0.02565
 17 Pd   -0.02417   -0.00164    0.00891
 18 Pd   -0.01341    0.02288   -0.01120
 19 Pd    0.01900    0.01697   -0.01382
 20 Pd   -0.02047   -0.00577    0.05552
 21 Pd   -0.00670    0.02254   -0.01893
 22 Pd   -0.00703   -0.03913   -0.00637
 23 Au   -0.01628    0.00310   -0.00767
 24 Pd   -0.00488    0.01695   -0.03325
 25 Pd    0.01425    0.02088    0.05153
 26 Pd   -0.01099    0.02539   -0.00896
 27 Pd    0.00883    0.02487   -0.01552
 28 Pd    0.01464    0.01532   -0.01157
 29 Pd    0.01248    0.05864   -0.01673
 30 Pd    0.01429    0.02056    0.04565
 31 Pd   -0.03844    0.01911   -0.01103
 32 Pd   -0.00613   -0.00265   -0.01633
 33 Pd    0.02124   -0.01420   -0.04139
 34 Pd    0.01363   -0.01018   -0.03217
 35 Pd    0.02449   -0.01660    0.03626
 36 Pd    0.03912    0.00544    0.01021
 37 Pd    0.02207   -0.02331    0.06592
 38 Pd   -0.01226   -0.00280    0.02799
 39 Pd    0.04026   -0.01931    0.03890
 40 Au    0.01952   -0.04559    0.02457
 41 Pd    0.02719    0.03294   -0.01420
 42 Pd   -0.01404   -0.04550   -0.01525
 43 Pd   -0.02688   -0.01224   -0.00199
 44 Au    0.00790    0.00082    0.02472
 45 Pd   -0.02006   -0.03507    0.00963
 46 Pd   -0.01511    0.01268    0.01632
 47 Pd   -0.00642    0.00796   -0.00000
 48 Pd    0.01024    0.00791   -0.01037
 49 Pd    0.02429   -0.00062   -0.03369
 50 Pd    0.01516   -0.02247   -0.04597
 51 Pd   -0.01686    0.01838   -0.02701
 52 Au    0.01171   -0.06654   -0.02663
 53 Pd    0.00489    0.02264   -0.00512
 54 Pd    0.02041   -0.00731    0.02142
 55 Pd    0.02214   -0.01314   -0.05917
 56 Pd   -0.00373    0.02890    0.02079
 57 Pd   -0.00695   -0.05113   -0.05534
 58 Pd    0.01202    0.04179    0.01323
 59 Pd   -0.02794    0.03735   -0.01429
 60 Pd   -0.02480    0.02743    0.02816
 61 Au   -0.00467    0.03155    0.01772
 62 Pd   -0.00195    0.01684   -0.01340

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.684012   -0.008925    9.836767    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125711    2.467662    9.974809    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553529   -0.025331    9.947946    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983106    2.459630    9.971114    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394503    3.301883   12.320807    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.980126    0.810212   12.266881    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565801    3.305969   12.294125    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.094243    0.811333   12.277509    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.518278    1.645573   14.669296    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.975821    4.114239   14.675915    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.401100    1.644549   14.649868    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796529    4.099787   14.664024    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.196517    4.959719   17.051602    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.785189    2.484210   17.057871    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.945657    2.460318   16.972682    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.552393    4.917589    9.846995    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.956809    7.368137   10.014707    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.402702    4.923572   10.011194    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.805760    7.350893   10.018658    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.210547    8.164214   12.310807    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792296    5.731769   12.335413    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.364609    8.169119   12.306865    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.977708    5.727209   12.329686    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.381116    6.511403   14.723500    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787902    8.985706   14.614310    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211499    6.562704   14.627001    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631343    8.973252   14.620164    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.359627   -0.034202   16.944544    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.637004    7.380758   16.945452    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.548050   -0.028632   16.962238    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.817479    7.427775   16.960145    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.403649   -0.013225    9.965560    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795533    2.454717   10.014656    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.850093   -0.005445   10.001069    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.268633    2.470316   10.001491    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.685439    3.278324   12.301120    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.269431    0.812436   12.296022    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.204315    3.275575   12.303908    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.821264    0.813709   12.307575    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.229095    1.624045   14.628223    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.632315    4.095232   14.629435    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.687749    1.625030   14.638466    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.127263    4.102844   14.630499    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531194    4.938271   16.896460    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.100157    2.465651   17.117966    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.714547    4.938977   16.960471    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.279759    2.457316   16.970085    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.216172    4.914827   10.018525    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.639989    7.376496   10.014201    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.669068    4.913558    9.983980    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.114286    7.400581    9.992928    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.548428    8.202834   12.321849    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.119085    5.736117   12.293025    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.057193    8.191608   12.318067    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.611204    5.744641   12.311678    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.050508    6.565456   14.630778    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.482779    8.992925   14.617205    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539577    6.558134   14.613845    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.953700    9.012252   14.605846    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.712857   -0.016531   16.928967    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.941245    7.387354   16.927493    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.868556   -0.020772   17.056879    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.109057    7.351166   16.918594    ( 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 18:27:35  -181.899798  -2.68
iter:   2 18:30:40  -183.276296  -2.76  -2.47
iter:   3 18:33:48  -181.741613  -3.04  -2.21
iter:   4 18:36:56  -181.453041  -3.94  -2.58
iter:   5 18:40:06  -181.444522c -4.53  -3.13
iter:   6 18:43:12  -181.440085c -4.90  -3.22
iter:   7 18:46:20  -181.437833c -4.91  -3.33
iter:   8 18:49:25  -181.436552c -5.16  -3.45
iter:   9 18:52:36  -181.435936c -5.79  -3.58
iter:  10 18:55:45  -181.438465c -5.70  -3.66
iter:  11 18:58:59  -181.435764c -5.63  -3.59
iter:  12 19:02:06  -181.435712c -6.14  -3.78
iter:  13 19:05:13  -181.435604c -6.48  -3.97
iter:  14 19:08:24  -181.435502c -6.68  -4.00c
iter:  15 19:11:34  -181.435304c -6.75  -4.06c
iter:  16 19:14:39  -181.435541c -6.88  -4.14c
iter:  17 19:17:45  -181.435242c -7.02  -4.15c
iter:  18 19:20:56  -181.435347c -6.96  -4.27c
iter:  19 19:24:11  -181.435309c -7.21  -4.36c
iter:  20 19:27:25  -181.435264c -7.17  -4.46c
iter:  21 19:30:33  -181.435246c -7.49c -4.58c

Converged after 21 iterations.

Dipole moment: (-31.996159, 3.737883, 0.029069) |e|*Ang

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

Kinetic:       -332.211438
Potential:      +60.622749
External:        +0.000000
XC:             +96.415479
Entropy (-ST):   -3.497453
Local:           -4.513311
--------------------------
Free energy:   -183.183973
Extrapolated:  -181.435246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52251    1.44562
  0   470     -0.50076    1.35440
  0   471     -0.49277    1.31902
  0   472     -0.46551    1.19182

  1   469     -0.46758    1.20177
  1   470     -0.45879    1.15929
  1   471     -0.43836    1.05841
  1   472     -0.42950    1.01417


Fermi level: -0.42666

No gap

Forces in eV/Ang:
  0 Au    0.02313    0.00001    0.00710
  1 Pd    0.00021    0.00640   -0.03240
  2 Pd    0.00749    0.02645   -0.01998
  3 Pd   -0.01167    0.00786   -0.00820
  4 Pd    0.02242   -0.01656    0.02206
  5 Au   -0.00624    0.00698   -0.02002
  6 Pd   -0.01936   -0.03157   -0.01532
  7 Au    0.01076    0.01589   -0.01085
  8 Au   -0.01076    0.00448   -0.02564
  9 Pd   -0.01300   -0.01185   -0.02978
 10 Au   -0.02087   -0.00212    0.00995
 11 Pd   -0.02462   -0.01559    0.05948
 12 Au   -0.00488   -0.01549    0.02448
 13 Au   -0.02705   -0.01356    0.01570
 14 Pd   -0.00754   -0.01558    0.02416
 15 Au    0.01217   -0.02155    0.01304
 16 Pd    0.01086    0.00033   -0.03210
 17 Pd   -0.02099   -0.01418    0.03151
 18 Pd   -0.00506    0.00847   -0.00477
 19 Pd    0.02012   -0.00813   -0.00619
 20 Pd    0.01075   -0.01868    0.03220
 21 Pd   -0.01019    0.01605   -0.00719
 22 Pd    0.00990   -0.01661   -0.01435
 23 Au   -0.01099    0.00485   -0.01898
 24 Pd   -0.00394    0.01200    0.00611
 25 Pd    0.00667    0.02280    0.03494
 26 Pd   -0.00284    0.00401    0.00683
 27 Pd    0.00259    0.02131    0.01335
 28 Pd    0.02039    0.02062   -0.02582
 29 Pd   -0.00643    0.04186   -0.02611
 30 Pd   -0.00901    0.00846    0.00689
 31 Pd   -0.03010    0.01866    0.02497
 32 Pd    0.00814    0.00546    0.02288
 33 Pd    0.01316    0.00202   -0.01269
 34 Pd    0.01777    0.00053    0.00149
 35 Pd   -0.00779   -0.00496    0.00519
 36 Pd   -0.00929    0.01180    0.02555
 37 Pd    0.02122   -0.02482    0.02947
 38 Pd    0.01530    0.00665    0.01196
 39 Pd    0.02718   -0.02276   -0.00514
 40 Au    0.01906   -0.01080   -0.00016
 41 Pd    0.00358    0.00639   -0.02179
 42 Pd    0.00226    0.00176   -0.01185
 43 Pd   -0.02481   -0.01663   -0.00163
 44 Au    0.00583    0.00308   -0.03685
 45 Pd   -0.00654   -0.01762   -0.00074
 46 Pd    0.01110   -0.00070    0.03759
 47 Pd   -0.00591    0.00265    0.04584
 48 Pd   -0.00080   -0.00413   -0.00548
 49 Pd    0.01245   -0.01828   -0.01887
 50 Pd    0.00672   -0.01471   -0.03511
 51 Pd   -0.02078    0.01805   -0.01030
 52 Au   -0.01219   -0.01350   -0.00514
 53 Pd    0.01787    0.00609   -0.01673
 54 Pd    0.00463   -0.01609    0.00820
 55 Pd    0.03290    0.00201   -0.02955
 56 Pd   -0.00425   -0.00553    0.00015
 57 Pd   -0.00441   -0.03695   -0.00754
 58 Pd    0.00493    0.01028    0.00405
 59 Pd   -0.01824    0.04000   -0.00546
 60 Pd   -0.01981    0.01708    0.00164
 61 Au    0.00487    0.01674   -0.00832
 62 Pd    0.00039    0.00663   -0.02639

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.687153   -0.009299    9.829110    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126655    2.468570    9.969371    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554234   -0.022867    9.942403    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982597    2.460934    9.968141    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397047    3.299112   12.325676    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.978086    0.812452   12.263900    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.564626    3.302548   12.289640    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.095475    0.813265   12.271723    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.515158    1.646344   14.666878    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974953    4.110479   14.673590    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.398109    1.644080   14.652935    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796319    4.095529   14.676899    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.195906    4.959219   17.059203    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.781862    2.482375   17.064588    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943637    2.457328   16.977414    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.553762    4.915578    9.841346    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.957830    7.367634   10.011082    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.400486    4.922341   10.015492    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.805008    7.352074   10.018673    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212504    8.164673   12.309083    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792383    5.729576   12.343167    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.363077    8.171128   12.304604    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.978240    5.724095   12.327594    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.380263    6.511031   14.724672    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.786987    8.987150   14.611796    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.212272    6.564181   14.633607    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630261    8.975658   14.618749    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.360438   -0.031824   16.944745    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639769    7.383122   16.942386    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547869   -0.022294   16.959040    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.818128    7.431915   16.963524    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.400510   -0.011053    9.965680    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796177    2.454984   10.017202    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.852210   -0.005685    9.997891    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.270619    2.469788   10.000450    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.685123    3.277586   12.301883    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.270717    0.813207   12.295785    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.206774    3.272394   12.309721    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.822490    0.814545   12.309762    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.232461    1.620465   14.631908    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633778    4.093864   14.632352    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.689970    1.626964   14.636996    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.126621    4.100567   14.629025    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.527159    4.936604   16.894193    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.100256    2.466205   17.121538    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.712532    4.936540   16.960650    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.279565    2.458194   16.975333    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215222    4.915396   10.024362    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.640852    7.376434   10.013665    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.670595    4.911895    9.980126    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.115543    7.398356    9.987467    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.545884    8.204303   12.319474    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.119048    5.732431   12.287798    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.059922    8.192903   12.315567    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.612144    5.742476   12.313626    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.054500    6.564312   14.624887    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.483317    8.993736   14.618527    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539051    6.553304   14.609022    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954137    9.014056   14.606423    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710387   -0.011022   16.926694    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.937130    7.391115   16.927935    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.867811   -0.017656   17.060201    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.108668    7.352201   16.913722    ( 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 19:35:10  -181.556787  -3.19
iter:   2 19:38:17  -181.510923  -3.48  -2.79
iter:   3 19:41:25  -181.526869c -4.04  -2.97
iter:   4 19:44:30  -181.447984c -4.49  -2.80
iter:   5 19:47:35  -181.443014c -5.24  -3.34
iter:   6 19:50:38  -181.441798c -5.28  -3.52
iter:   7 19:53:48  -181.441129c -5.44  -3.64
iter:   8 19:56:54  -181.440922c -5.84  -3.79
iter:   9 19:59:48  -181.440806c -6.28  -3.87
iter:  10 20:02:44  -181.442479c -6.05  -3.90
iter:  11 20:05:36  -181.440668c -6.21  -3.76
iter:  12 20:08:27  -181.440719c -6.58  -4.08c
iter:  13 20:11:21  -181.440719c -6.89  -4.18c
iter:  14 20:14:18  -181.440722c -7.17  -4.23c
iter:  15 20:17:27  -181.440625c -7.09  -4.30c
iter:  16 20:20:39  -181.440972c -6.99  -4.33c
iter:  17 20:23:51  -181.440643c -7.31  -4.24c
iter:  18 20:27:01  -181.440665c -7.57c -4.53c

Converged after 18 iterations.

Dipole moment: (-32.999924, 2.773088, 0.029215) |e|*Ang

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

Kinetic:       -333.694931
Potential:      +61.875563
External:        +0.000000
XC:             +96.638176
Entropy (-ST):   -3.494714
Local:           -4.512115
--------------------------
Free energy:   -183.188022
Extrapolated:  -181.440665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52319    1.44449
  0   470     -0.50209    1.35600
  0   471     -0.49385    1.31950
  0   472     -0.46618    1.19040

  1   469     -0.46859    1.20199
  1   470     -0.45924    1.15677
  1   471     -0.43912    1.05737
  1   472     -0.43000    1.01185


Fermi level: -0.42763

No gap

Forces in eV/Ang:
  0 Au    0.00340    0.00104    0.03201
  1 Pd   -0.01371    0.00678   -0.02944
  2 Pd    0.00761    0.00934   -0.01155
  3 Pd    0.00457    0.01065   -0.00658
  4 Pd    0.02455   -0.00561    0.01118
  5 Au    0.02055   -0.01463   -0.00338
  6 Pd   -0.01112   -0.00542   -0.00464
  7 Au   -0.00975   -0.01313   -0.00012
  8 Au    0.00914    0.00434   -0.01836
  9 Pd   -0.01597    0.00784   -0.02271
 10 Au    0.00364   -0.00816   -0.00507
 11 Pd   -0.02095    0.00680    0.03235
 12 Au   -0.00343   -0.00303    0.00618
 13 Au   -0.01098   -0.00279    0.00536
 14 Pd   -0.01514    0.00589    0.00796
 15 Au    0.01080   -0.00578    0.02508
 16 Pd    0.00806    0.00378   -0.01547
 17 Pd    0.00111   -0.01207    0.03141
 18 Pd    0.00245   -0.00965    0.00986
 19 Pd    0.00996   -0.02514    0.00460
 20 Pd    0.02150   -0.00842    0.01528
 21 Pd   -0.00744    0.00398   -0.00236
 22 Pd    0.00470    0.00454   -0.01107
 23 Au   -0.01180    0.00641   -0.01196
 24 Pd   -0.00446   -0.00176    0.00842
 25 Pd    0.00594    0.00773    0.00990
 26 Pd    0.00932   -0.01430   -0.00412
 27 Pd   -0.00116    0.00257    0.02419
 28 Pd    0.01046    0.01241   -0.02145
 29 Pd   -0.01596    0.00963   -0.01839
 30 Pd   -0.01678    0.00737   -0.01172
 31 Pd    0.00070    0.00785    0.03021
 32 Pd    0.01572    0.00942    0.02715
 33 Pd    0.00504    0.00851    0.00797
 34 Pd    0.00478    0.00172    0.01154
 35 Pd   -0.01005   -0.00283   -0.01315
 36 Pd   -0.01196   -0.00529    0.01260
 37 Pd    0.00761   -0.00814    0.01654
 38 Pd    0.00964   -0.00021    0.00522
 39 Pd   -0.00202   -0.00115   -0.00403
 40 Au   -0.00865    0.00749    0.00406
 41 Pd   -0.01127   -0.00709   -0.02209
 42 Pd    0.01049    0.01991   -0.01527
 43 Pd   -0.01217   -0.00725    0.00007
 44 Au    0.00540    0.00703   -0.04391
 45 Pd   -0.00009    0.00753   -0.00288
 46 Pd    0.00525   -0.00009    0.02627
 47 Pd   -0.00784   -0.00212    0.04862
 48 Pd   -0.00759   -0.01231    0.00133
 49 Pd   -0.00265   -0.01463   -0.01053
 50 Pd    0.00325   -0.00127   -0.01704
 51 Pd   -0.00283    0.00034   -0.00659
 52 Au   -0.00040    0.01012   -0.00661
 53 Pd    0.00892    0.00141   -0.01439
 54 Pd   -0.00727   -0.00112    0.00559
 55 Pd    0.01005    0.01178   -0.01013
 56 Pd   -0.00258   -0.01276   -0.01372
 57 Pd    0.01181   -0.01071    0.00374
 58 Pd   -0.00290   -0.01959   -0.00761
 59 Pd   -0.00719    0.01708    0.00167
 60 Pd   -0.01214    0.00684   -0.01392
 61 Au    0.00352    0.00065   -0.01102
 62 Pd    0.00511   -0.00050   -0.01600

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.923    60.922   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    314.636   314.636   1.0% |
Hamiltonian:                                36.730     0.172   0.0% |
 Atomic:                                     5.214     3.496   0.0% |
  XC Correction:                             1.718     1.718   0.0% |
 Calculate atomic Hamiltonians:             24.068    24.068   0.1% |
 Communicate:                                0.040     0.040   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.111     0.111   0.0% |
 XC 3D grid:                                 7.125     7.125   0.0% |
LCAO initialization:                       267.175     0.433   0.0% |
 LCAO eigensolver:                          13.384     0.005   0.0% |
  Calculate projections:                     0.232     0.232   0.0% |
  DenseAtomicCorrection:                     0.208     0.208   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           3.129     3.129   0.0% |
  Potential matrix:                          9.656     9.656   0.0% |
  Sum over cells:                            0.130     0.130   0.0% |
 LCAO to grid:                             250.331   250.331   0.8% |
 Set positions (LCAO WFS):                   3.027     0.715   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.718     1.718   0.0% |
  ST tci:                                    0.482     0.482   0.0% |
  mktci:                                     0.108     0.108   0.0% |
PWDescriptor:                                0.809     0.809   0.0% |
Redistribute:                                0.070     0.070   0.0% |
SCF-cycle:                               29251.292  1218.906   4.1% |-|
 Davidson:                               25365.793  5589.309  18.6% |------|
  Apply H:                                1683.709  1653.679   5.5% |-|
   HMM T:                                   30.030    30.030   0.1% |
  Subspace diag:                          3916.878     0.048   0.0% |
   calc_h_matrix:                         2540.222   796.959   2.7% ||
    Apply H:                              1743.263  1710.069   5.7% |-|
     HMM T:                                 33.194    33.194   0.1% |
   diagonalize:                             69.500    69.500   0.2% |
   rotate_psi:                            1307.108  1307.108   4.4% |-|
  calc. matrices:                         8587.419  5156.173  17.2% |------|
   Apply H:                               3431.246  3367.735  11.2% |---|
    HMM T:                                  63.512    63.512   0.2% |
  diagonalize:                            2816.401  2816.401   9.4% |---|
  rotate_psi:                             2772.077  2772.077   9.2% |---|
 Density:                                 1660.629     0.012   0.0% |
  Atomic density matrices:                   3.733     3.733   0.0% |
  Mix:                                     657.523   657.523   2.2% ||
  Multipole moments:                         0.223     0.223   0.0% |
  Pseudo density:                          999.138   999.128   3.3% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              912.485     3.733   0.0% |
  Atomic:                                  148.729   105.917   0.4% |
   XC Correction:                           42.811    42.811   0.1% |
  Calculate atomic Hamiltonians:           583.991   583.991   1.9% ||
  Communicate:                               0.699     0.699   0.0% |
  Poisson:                                   2.051     2.051   0.0% |
  XC 3D grid:                              173.284   173.284   0.6% |
 Orthonormalize:                            93.479     0.003   0.0% |
  calc_s_matrix:                            15.317    15.317   0.1% |
  inverse-cholesky:                          1.285     1.285   0.0% |
  projections:                              51.280    51.280   0.2% |
  rotate_psi_s:                             25.593    25.593   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     110.143   110.143   0.4% |
-------------------------------------------------------------------
Total:                                             30041.779 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 20:27:54 2023
