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

User:   lacmarco@node489.cluster
Date:   Mon Mar 27 13:43:21 2023
Arch:   x86_64
Pid:    39715
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.23 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:51:56  -239.166278
iter:   2 13:55:14  -221.916081  -1.31  -1.20
iter:   3 13:58:32  -213.784553  -1.33  -1.27
iter:   4 14:01:51  -234.211555  -0.77  -1.33
iter:   5 14:05:09  -199.839953  -1.12  -1.40
iter:   6 14:08:26  -190.381472  -1.91  -1.74
iter:   7 14:11:46  -187.230414  -2.21  -1.81
iter:   8 14:15:06  -186.863332  -2.13  -1.87
iter:   9 14:18:26  -185.744085  -2.42  -1.94
iter:  10 14:21:46  -185.090731  -2.73  -2.02
iter:  11 14:25:06  -185.080856  -3.12  -2.11
iter:  12 14:28:27  -184.926151c -3.06  -2.16
iter:  13 14:31:48  -184.943643c -3.15  -2.26
iter:  14 14:35:11  -184.878092c -3.37  -2.39
iter:  15 14:38:33  -184.775968c -3.50  -2.46
iter:  16 14:41:56  -184.673784c -3.76  -2.54
iter:  17 14:45:18  -184.637470c -3.54  -2.69
iter:  18 14:48:42  -184.612599c -4.16  -2.87
iter:  19 14:52:08  -184.600539c -4.29  -2.97
iter:  20 14:55:34  -184.600675c -4.75  -3.09
iter:  21 14:59:00  -184.598587c -4.85  -3.12
iter:  22 15:02:23  -184.593310c -5.01  -3.19
iter:  23 15:05:39  -184.592800c -4.98  -3.26
iter:  24 15:08:56  -184.592448c -5.46  -3.35
iter:  25 15:12:15  -184.591754c -5.52  -3.38
iter:  26 15:15:33  -184.592407c -5.73  -3.46
iter:  27 15:18:52  -184.592356c -5.75  -3.47
iter:  28 15:22:11  -184.591352c -6.14  -3.54
iter:  29 15:25:29  -184.591584c -6.01  -3.60
iter:  30 15:28:48  -184.591759c -5.83  -3.70
iter:  31 15:32:06  -184.591746c -6.24  -3.76
iter:  32 15:35:24  -184.591678c -6.46  -3.82
iter:  33 15:38:40  -184.591764c -6.41  -3.87
iter:  34 15:41:57  -184.591365c -6.55  -3.92
iter:  35 15:45:24  -184.591344c -6.69  -4.01c
iter:  36 15:48:49  -184.591259c -7.03  -4.15c
iter:  37 15:52:18  -184.591244c -7.37  -4.19c
iter:  38 15:55:46  -184.591150c -7.31  -4.21c
iter:  39 15:59:14  -184.591106c -7.13  -4.25c
iter:  40 16:02:41  -184.590921c -7.34  -4.31c
iter:  41 16:06:11  -184.590935c -7.68c -4.45c

Converged after 41 iterations.

Dipole moment: (-29.605733, 1.323643, 0.009445) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -307.427762
Potential:      +39.564450
External:        +0.000000
XC:             +89.240660
Entropy (-ST):   -3.450572
Local:           -4.242997
--------------------------
Free energy:   -186.316221
Extrapolated:  -184.590935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44071    1.45772
  0   476     -0.42018    1.37291
  0   477     -0.40832    1.32073
  0   478     -0.39195    1.24550

  1   475     -0.36786    1.12945
  1   476     -0.35043    1.04300
  1   477     -0.34543    1.01805
  1   478     -0.32148    0.89860


Fermi level: -0.34182

No gap

Forces in eV/Ang:
  0 Pd   -0.24631   -0.04964   -0.04475
  1 Pd   -0.05202    0.21084   -0.03984
  2 Au    0.03399    0.25139   -0.81973
  3 Pd    0.09842    0.12368    0.08482
  4 Pd   -0.03645   -0.02444    0.07710
  5 Pd    0.39961    0.26528    0.21581
  6 Pd    0.09878    0.16425    0.03331
  7 Au   -0.14260    0.39371   -0.20382
  8 Pd    0.35629    0.22754    0.10288
  9 Pd   -0.02574   -0.22207   -0.23645
 10 Pd    0.00214   -0.03681   -0.08551
 11 Pd   -0.18738   -0.14218   -0.39089
 12 Au   -0.01938   -0.10941    0.65043
 13 Pd   -0.01196   -0.26351   -0.05172
 14 Au   -0.17812    0.00483    0.46948
 15 Pd   -0.05877   -0.11704   -0.08798
 16 Pd    0.06747   -0.12379    0.12565
 17 Pd    0.13107    0.00639    0.09906
 18 Pd   -0.12448   -0.01436    0.11060
 19 Pd   -0.31922   -0.06537   -0.13114
 20 Au    0.07703   -0.34366    0.27612
 21 Pd   -0.26146   -0.10378    0.20252
 22 Pd   -0.27329   -0.27077   -0.26149
 23 Pd    0.09410   -0.08146   -0.07797
 24 Pd    0.12820   -0.16561   -0.21919
 25 Au    0.20995   -0.25911    0.40272
 26 Pd   -0.09828   -0.01334   -0.22644
 27 Pd    0.27311    0.16664   -0.02939
 28 Pd    0.08729    0.12667   -0.09233
 29 Au    0.12169    0.18043    0.48396
 30 Pd    0.02810    0.15701    0.05140
 31 Pd   -0.12184    0.13054    0.11957
 32 Pd    0.14883    0.24585    0.01317
 33 Pd   -0.08973   -0.12616    0.09318
 34 Pd    0.04510    0.12510    0.08561
 35 Pd    0.05593   -0.08256    0.08870
 36 Pd    0.02441    0.18233   -0.23362
 37 Pd   -0.28808    0.03699   -0.28389
 38 Pd   -0.09909   -0.17416    0.03969
 39 Pd   -0.02570    0.04757    0.09420
 40 Pd   -0.35929   -0.02933   -0.06728
 41 Au    0.03309    0.07045   -0.23537
 42 Au   -0.00049    0.26426    0.23168
 43 Pd    0.19024    0.03327   -0.06116
 44 Pd   -0.13926   -0.09728    0.04658
 45 Pd    0.10320    0.07768    0.06151
 46 Pd    0.26542   -0.06919    0.12054
 47 Pd   -0.03152   -0.15034    0.19291
 48 Au   -0.08881   -0.19097   -0.46438
 49 Au    0.12037   -0.06746   -0.67855
 50 Pd    0.11774   -0.21843    0.02160
 51 Au    0.18918   -0.01025   -0.43832
 52 Pd    0.03353    0.10622   -0.08511
 53 Pd   -0.02778   -0.19766    0.07516
 54 Pd    0.18642    0.13012    0.39205
 55 Pd    0.19304   -0.13602    0.25063
 56 Pd    0.07342    0.08894   -0.21928
 57 Pd   -0.23018    0.19034   -0.07104
 58 Au   -0.13650   -0.18859   -0.02553
 59 Au   -0.25017   -0.01436    0.03799
 60 Pd    0.00127   -0.00625    0.27753
 61 Pd   -0.00043    0.04934    0.17891
 62 Pd   -0.11043    0.07638    0.05871
 63 Pd    0.03396    0.03212    0.04822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.677641   -0.004964    9.995525    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115834    2.478456    9.996016    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543200    0.025139    9.918027    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968407    2.469740   10.008482    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373684    3.274052   12.324543    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.998526    0.845652   12.338413    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549679    3.292921   12.320164    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.106776    0.858495   12.296451    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.575430    1.661002   14.643953    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955991    4.073413   14.610020    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377544    1.634567   14.625114    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777356    4.081402   14.594576    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.212920    4.903803   17.015541    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794897    2.431021   16.945326    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.359517    4.915227   16.997446    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952688    2.445668   16.941700    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546548    4.902365   10.012565    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971672    7.372755   10.009906    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364881    4.913308   10.011060    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.764172    7.365579    9.986886    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.222561    8.156874   12.344445    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.769948    5.723490   12.337085    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.350001    8.164163   12.290683    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967975    5.725722   12.309035    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.390149    6.536431   14.611746    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.817089    8.984453   14.673937    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205030    6.551658   14.611021    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.660933    9.027028   14.630726    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.386058    0.012667   16.941264    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.645791    7.390159   16.998893    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542611    0.015701   16.955638    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783910    7.385170   16.962454    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392213    0.024585   10.001317    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787120    2.444756   10.009318    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869253    0.012510   10.008561    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289100    2.449116   10.008870    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704713    3.294729   12.293470    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.254699    0.822823   12.288443    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.204949    3.259080   12.320801    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793524    0.823881   12.326253    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.178929    1.635315   14.626937    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.636931    4.102665   14.610128    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702223    1.664674   14.656833    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140060    4.098947   14.627549    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525874    4.905016   16.955156    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131356    2.465140   16.956649    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.728814    4.907825   16.962552    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.280356    2.442338   16.969789    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.205977    4.895647    9.953562    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.645660    7.365370    9.932145    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714046    4.892901   10.002160    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.139955    7.371091    9.956168    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543154    8.201862   12.308321    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118259    5.714102   12.324348    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.071029    8.204252   12.356038    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.652926    5.720266   12.341895    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059729    6.561886   14.611737    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448133    9.029398   14.626561    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.526150    6.534133   14.631112    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.933548    9.008928   14.637464    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702399   -0.000625   16.978250    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958522    7.377050   16.968389    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853700    0.007638   16.956369    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.124432    7.375328   16.955320    ( 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 16:11:08  -195.012337  -1.40
iter:   2 16:14:32  -196.249220  -1.59  -1.84
iter:   3 16:17:55  -194.274645  -1.90  -1.83
iter:   4 16:21:22  -186.201771  -2.46  -1.86
iter:   5 16:24:52  -185.394984  -2.99  -2.27
iter:   6 16:28:15  -185.119158  -3.16  -2.42
iter:   7 16:31:39  -185.060873c -3.27  -2.59
iter:   8 16:35:09  -184.977093c -3.79  -2.65
iter:   9 16:38:36  -184.966147c -3.81  -2.83
iter:  10 16:42:01  -184.960937c -4.48  -2.96
iter:  11 16:45:20  -184.953219c -4.72  -3.01
iter:  12 16:48:39  -184.950197c -4.59  -3.12
iter:  13 16:52:00  -184.954087c -4.88  -3.25
iter:  14 16:55:22  -184.953121c -5.08  -3.24
iter:  15 16:58:45  -184.949315c -5.35  -3.29
iter:  16 17:02:10  -184.949166c -5.41  -3.46
iter:  17 17:05:28  -184.948551c -5.52  -3.50
iter:  18 17:08:46  -184.947605c -5.87  -3.57
iter:  19 17:12:04  -184.947264c -5.96  -3.70
iter:  20 17:15:25  -184.947915c -6.03  -3.75
iter:  21 17:18:45  -184.947224c -5.88  -3.70
iter:  22 17:22:07  -184.947219c -6.13  -3.95
iter:  23 17:25:29  -184.947255c -6.54  -3.97
iter:  24 17:28:51  -184.947260c -6.68  -4.06c
iter:  25 17:32:14  -184.947237c -7.03  -4.14c
iter:  26 17:35:40  -184.947390c -7.07  -4.17c
iter:  27 17:39:02  -184.947369c -7.03  -4.17c
iter:  28 17:42:26  -184.947371c -7.19  -4.27c
iter:  29 17:45:50  -184.947477c -7.21  -4.33c
iter:  30 17:49:12  -184.947476c -7.44c -4.32c

Converged after 30 iterations.

Dipole moment: (-26.358384, -2.393568, 0.011453) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -323.238549
Potential:      +52.635304
External:        +0.000000
XC:             +91.628641
Entropy (-ST):   -3.458280
Local:           -4.243732
--------------------------
Free energy:   -186.676617
Extrapolated:  -184.947476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44562    1.45335
  0   476     -0.43038    1.39076
  0   477     -0.41108    1.30608
  0   478     -0.39653    1.23878

  1   475     -0.37217    1.12109
  1   476     -0.35906    1.05607
  1   477     -0.35100    1.01581
  1   478     -0.32929    0.90751


Fermi level: -0.34784

No gap

Forces in eV/Ang:
  0 Pd   -0.04974   -0.02062   -0.04897
  1 Pd    0.02105    0.08794   -0.10034
  2 Au    0.01806    0.00565   -0.21872
  3 Pd    0.03769    0.05861    0.07141
  4 Pd    0.00303   -0.01112   -0.05225
  5 Pd   -0.05036   -0.00618   -0.07748
  6 Pd    0.04273    0.03672   -0.02398
  7 Au    0.07785   -0.12857    0.01284
  8 Pd    0.01778   -0.02236   -0.04236
  9 Pd    0.08380    0.00380    0.02566
 10 Pd    0.02915    0.05203    0.03442
 11 Pd   -0.04641   -0.02873    0.11074
 12 Au   -0.00215   -0.03168    0.17956
 13 Pd   -0.03918   -0.02169   -0.06939
 14 Au   -0.05623   -0.04302    0.14148
 15 Pd    0.02960   -0.01164   -0.02148
 16 Pd    0.03079   -0.02508    0.06433
 17 Pd   -0.02270   -0.03121   -0.02464
 18 Pd   -0.02724   -0.03221    0.06030
 19 Pd    0.00641   -0.00567   -0.01841
 20 Au    0.02085    0.15657   -0.31793
 21 Pd    0.01229   -0.13126   -0.13619
 22 Pd    0.00319    0.06384    0.03634
 23 Pd   -0.07156   -0.03360   -0.00606
 24 Pd   -0.08574   -0.10589    0.05965
 25 Au   -0.06612    0.17770   -0.03416
 26 Pd    0.07414   -0.19429    0.27249
 27 Pd    0.04084    0.04052    0.11711
 28 Pd    0.03155    0.05942   -0.02319
 29 Au    0.00486    0.00591    0.15533
 30 Pd    0.05072    0.09544    0.06964
 31 Pd   -0.02070   -0.05928    0.13025
 32 Pd    0.04025    0.02599    0.07279
 33 Pd   -0.03593   -0.03096    0.07602
 34 Pd   -0.03944    0.03656   -0.01026
 35 Pd    0.00260   -0.00833    0.00744
 36 Pd   -0.02121    0.02826   -0.04479
 37 Pd   -0.04166    0.02946    0.06044
 38 Pd   -0.04577   -0.00141   -0.11421
 39 Pd    0.00121    0.01497    0.00309
 40 Pd   -0.05271    0.02270    0.00530
 41 Au   -0.09453    0.03484    0.20494
 42 Au    0.01874   -0.09158    0.01156
 43 Pd    0.03305   -0.03485   -0.01765
 44 Pd   -0.00792   -0.04341    0.01415
 45 Pd    0.05412    0.02693    0.06328
 46 Pd    0.04218   -0.01670   -0.02931
 47 Pd   -0.04727   -0.02806    0.06824
 48 Au   -0.02891   -0.03084   -0.12785
 49 Au    0.01552    0.01393   -0.19347
 50 Pd    0.01595   -0.00863   -0.02228
 51 Au    0.04751   -0.00872   -0.15409
 52 Pd   -0.08296   -0.04409   -0.05879
 53 Pd    0.04309    0.04018   -0.11377
 54 Pd    0.07819   -0.01524   -0.14984
 55 Pd    0.00478    0.00202   -0.22976
 56 Pd   -0.04619    0.05052    0.11019
 57 Pd    0.00656    0.02987    0.04343
 58 Au    0.06853    0.01057    0.01507
 59 Au    0.03342    0.03196    0.01604
 60 Pd   -0.03152    0.01669    0.13314
 61 Pd   -0.01707    0.00671    0.02416
 62 Pd   -0.04478    0.00633    0.03025
 63 Pd    0.02823    0.03632   -0.02252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.668625   -0.007890    9.989708    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117231    2.490922    9.984899    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.545616    0.029621    9.882453    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973874    2.477787   10.017267    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373437    3.272511   12.320268    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.999439    0.849110   12.333644    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555679    3.299305   12.318169    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.112717    0.851132   12.294641    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.582804    1.662183   14.641112    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964362    4.070374   14.609046    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380628    1.639442   14.627394    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769600    4.076196   14.600117    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.212396    4.898795   17.044396    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790612    2.424673   16.937264    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.350877    4.910800   17.019516    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954876    2.442639   16.938091    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550814    4.897825   10.021241    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971324    7.369588   10.008861    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360105    4.909716   10.019081    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.759903    7.363974    9.982930    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.225936    8.167942   12.315445    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.767188    5.708147   12.325966    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.346107    8.166655   12.290440    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961941    5.720946   12.307195    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383160    6.522787   14.614598    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.813417    8.999040   14.676593    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211268    6.531119   14.636034    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.669433    9.033848   14.642527    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390710    0.020845   16.937408    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.648182    7.393569   17.022637    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548353    0.028118   16.963721    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779859    7.380986   16.977935    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398728    0.031109   10.009138    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781971    2.439564   10.018715    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865824    0.018272   10.008811    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290238    2.446967   10.011022    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702871    3.300508   12.285168    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.245882    0.826478   12.290376    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.198627    3.256237   12.309463    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793254    0.826183   12.328034    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.167854    1.637237   14.626451    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.627550    4.107401   14.627934    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.704176    1.659179   14.661628    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.146462    4.095814   14.624755    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522891    4.898968   16.957357    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.138617    2.469160   16.964223    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.737335    4.905007   16.961349    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274921    2.437076   16.979915    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.201577    4.889465    9.932997    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.649147    7.365784    9.901398    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717537    4.888618   10.000163    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.147854    7.370019    9.933260    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534990    8.198892   12.300852    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122338    5.715248   12.313605    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.082096    8.204670   12.346424    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.656413    5.718372   12.321729    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056031    6.568549   14.619875    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.445258    9.035469   14.630006    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.531210    6.532321   14.632295    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.933174    9.012050   14.639731    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.699120    0.001025   16.996477    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956729    7.378515   16.973686    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847306    0.009482   16.960443    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127912    7.379625   16.953709    ( 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 17:54:01  -187.404436  -2.14
iter:   2 17:57:23  -187.179653  -2.23  -2.16
iter:   3 18:00:45  -187.838370  -2.55  -2.20
iter:   4 18:04:06  -185.141896  -3.18  -2.11
iter:   5 18:07:30  -185.055349  -3.92  -2.75
iter:   6 18:11:00  -185.033421c -3.97  -2.94
iter:   7 18:14:29  -185.024722c -4.50  -3.06
iter:   8 18:17:59  -185.019456c -4.48  -3.18
iter:   9 18:21:27  -185.024001c -4.90  -3.31
iter:  10 18:24:57  -185.019152c -5.23  -3.27
iter:  11 18:28:25  -185.017333c -5.63  -3.37
iter:  12 18:31:55  -185.016773c -5.60  -3.48
iter:  13 18:35:24  -185.016258c -5.42  -3.60
iter:  14 18:38:49  -185.016403c -6.06  -3.69
iter:  15 18:42:11  -185.016808c -6.15  -3.76
iter:  16 18:45:35  -185.016369c -6.17  -3.71
iter:  17 18:49:00  -185.016163c -6.14  -3.75
iter:  18 18:52:28  -185.015980c -6.27  -3.94
iter:  19 18:55:56  -185.015845c -6.48  -4.04c
iter:  20 18:59:19  -185.015880c -6.44  -4.18c
iter:  21 19:02:43  -185.015893c -6.89  -4.35c
iter:  22 19:06:06  -185.015801c -7.03  -4.32c
iter:  23 19:09:30  -185.015854c -7.27  -4.36c
iter:  24 19:12:55  -185.015850c -7.77c -4.57c

Converged after 24 iterations.

Dipole moment: (-24.920687, -3.910891, 0.011126) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -328.948988
Potential:      +57.349411
External:        +0.000000
XC:             +92.633173
Entropy (-ST):   -3.456930
Local:           -4.320981
--------------------------
Free energy:   -186.744315
Extrapolated:  -185.015850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44898    1.44806
  0   476     -0.43583    1.39401
  0   477     -0.41508    1.30296
  0   478     -0.40076    1.23662

  1   475     -0.37688    1.12117
  1   476     -0.36275    1.05107
  1   477     -0.35433    1.00901
  1   478     -0.33310    0.90318


Fermi level: -0.35252

No gap

Forces in eV/Ang:
  0 Pd    0.01356    0.00506   -0.01379
  1 Pd    0.03352   -0.02228   -0.04692
  2 Au   -0.00892    0.02496   -0.13346
  3 Pd   -0.00894   -0.00416   -0.00028
  4 Pd    0.00740   -0.01513    0.01179
  5 Pd   -0.08161   -0.06094   -0.06658
  6 Pd   -0.03146   -0.05129    0.00729
  7 Au    0.03599   -0.03639   -0.07427
  8 Pd   -0.03251   -0.02710   -0.05013
  9 Pd    0.03734    0.02483    0.06417
 10 Pd   -0.01529    0.02757   -0.02346
 11 Pd    0.00935    0.02052    0.12499
 12 Au   -0.01621   -0.02474    0.14890
 13 Pd   -0.01464    0.05009    0.00551
 14 Au   -0.00946   -0.02496    0.09434
 15 Pd    0.02597    0.01843    0.01712
 16 Pd    0.00983    0.01196   -0.02622
 17 Pd   -0.02044   -0.02281   -0.03210
 18 Pd    0.00188   -0.00735   -0.01766
 19 Pd    0.03804    0.00314   -0.02683
 20 Au    0.03253    0.00802   -0.05194
 21 Pd    0.09069    0.01421   -0.03594
 22 Pd    0.03491    0.03019    0.07442
 23 Pd   -0.02602    0.03305    0.03276
 24 Pd    0.01643    0.00552    0.06724
 25 Au    0.03878   -0.05628   -0.02809
 26 Pd   -0.02082    0.06102    0.06232
 27 Pd   -0.08645   -0.05775    0.00337
 28 Pd    0.00265    0.00753    0.04762
 29 Au   -0.01347   -0.00012    0.11126
 30 Pd    0.00297    0.01878    0.05140
 31 Pd   -0.00243   -0.01479    0.04660
 32 Pd   -0.01230   -0.03425    0.02071
 33 Pd   -0.00642    0.00506   -0.00699
 34 Pd   -0.02404    0.00580   -0.03018
 35 Pd    0.00368   -0.00138   -0.03061
 36 Pd   -0.00887   -0.04889    0.08336
 37 Pd    0.04212    0.01117    0.08728
 38 Pd    0.02041    0.06294   -0.01517
 39 Pd   -0.00855   -0.01219    0.02923
 40 Pd    0.07012    0.03518    0.00811
 41 Au   -0.01263   -0.05203    0.05771
 42 Au   -0.02454    0.01814    0.00022
 43 Pd   -0.03505   -0.02321   -0.03572
 44 Pd    0.01788   -0.00443    0.00892
 45 Pd    0.00668   -0.00799    0.03306
 46 Pd   -0.00699   -0.00137   -0.00844
 47 Pd   -0.01783   -0.01125    0.03262
 48 Au   -0.00241    0.00720   -0.10418
 49 Au    0.01297    0.01030   -0.12842
 50 Pd   -0.01028    0.04568   -0.07983
 51 Au   -0.00182   -0.00953   -0.12308
 52 Pd   -0.03059   -0.03369   -0.01251
 53 Pd   -0.00243    0.07073   -0.03642
 54 Pd   -0.02307   -0.04549   -0.13313
 55 Pd   -0.05932    0.05215   -0.10660
 56 Pd   -0.02690    0.00954    0.03950
 57 Pd    0.05740   -0.03366    0.00202
 58 Au    0.00716    0.03248    0.00229
 59 Au    0.02280    0.00146    0.01970
 60 Pd   -0.00893    0.00639    0.07698
 61 Pd   -0.01175    0.00239    0.01062
 62 Pd    0.00312   -0.01168    0.03325
 63 Pd    0.01933    0.01787   -0.00686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.665366   -0.008681    9.985254    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121986    2.494190    9.973896    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.545592    0.036254    9.845401    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975455    2.481194   10.021264    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374115    3.269717   12.320585    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.991211    0.843887   12.324063    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554453    3.295959   12.318542    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119095    0.845608   12.282745    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.583508    1.660362   14.633849    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972589    4.071174   14.615872    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379830    1.644886   14.624659    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766629    4.076017   14.616815    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.209896    4.892815   17.079820    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786853    2.427288   16.934456    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.345082    4.905698   17.043822    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958895    2.443203   16.938417    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554248    4.896874   10.021953    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969214    7.365290   10.004717    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.357702    4.907199   10.020590    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.761410    7.363364    9.976966    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.232112    8.171446   12.298437    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.776706    5.703270   12.317865    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.347614    8.170113   12.298788    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956577    5.722978   12.310391    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383308    6.517063   14.623476    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.818381    8.995829   14.676267    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210405    6.530967   14.653125    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.662861    9.029824   14.647554    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393452    0.025892   16.941703    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.648054    7.395989   17.049972    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551228    0.036559   16.974174    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777185    7.378087   16.991121    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.400576    0.030586   10.015141    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.778509    2.437412   10.022107    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861483    0.022106   10.005367    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291520    2.445431   10.008302    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701083    3.297346   12.291638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.246288    0.829665   12.301191    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.198237    3.262514   12.303100    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791845    0.825754   12.333228    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.170690    1.642557   14.626947    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.622277    4.102740   14.641454    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.701666    1.660960   14.664951    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.145455    4.091636   14.618477    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523269    4.895368   16.959714    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.143043    2.470163   16.972070    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.741390    4.903282   16.960444    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270156    2.432563   16.989503    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.198960    4.886818    9.908006    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.653000    7.366935    9.867796    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718255    4.891737    9.988774    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.151903    7.368249    9.904945    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527799    8.193803   12.295667    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123489    5.724035   12.304838    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.084551    8.199501   12.327002    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.650993    5.723807   12.300789    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051367    6.573034   14.627158    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.450448    9.034517   14.631245    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.533402    6.534839   14.632928    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.934610    9.013418   14.643510    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696610    0.002509   17.015776    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954429    7.379716   16.978295    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844501    0.009106   16.966890    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132105    7.383941   16.952424    ( 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 19:17:48  -186.132177  -2.40
iter:   2 19:21:15  -185.420796  -2.55  -2.28
iter:   3 19:24:37  -185.177150  -3.53  -2.61
iter:   4 19:27:58  -185.134739c -3.97  -2.71
iter:   5 19:31:21  -185.068032c -4.34  -2.78
iter:   6 19:34:45  -185.057877c -4.36  -3.11
iter:   7 19:38:13  -185.056226c -4.84  -3.28
iter:   8 19:41:41  -185.054418c -5.07  -3.36
iter:   9 19:45:03  -185.054370c -5.55  -3.46
iter:  10 19:48:26  -185.060001c -5.40  -3.51
iter:  11 19:51:55  -185.054205c -5.36  -3.33
iter:  12 19:55:25  -185.053443c -5.74  -3.59
iter:  13 19:58:54  -185.053470c -6.10  -3.76
iter:  14 20:02:13  -185.053166c -6.33  -3.82
iter:  15 20:05:34  -185.053407c -6.30  -3.88
iter:  16 20:09:02  -185.053871c -6.23  -3.90
iter:  17 20:12:22  -185.052981c -6.41  -3.81
iter:  18 20:15:43  -185.052953c -6.61  -4.07c
iter:  19 20:19:07  -185.052947c -7.00  -4.18c
iter:  20 20:22:26  -185.052871c -7.18  -4.26c
iter:  21 20:25:48  -185.052924c -6.91  -4.33c
iter:  22 20:29:13  -185.053008c -7.18  -4.41c
iter:  23 20:32:37  -185.052856c -7.41c -4.29c

Converged after 23 iterations.

Dipole moment: (-25.716174, -5.495657, 0.013122) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -336.815437
Potential:      +63.921847
External:        +0.000000
XC:             +93.905029
Entropy (-ST):   -3.450920
Local:           -4.338835
--------------------------
Free energy:   -186.778316
Extrapolated:  -185.052856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45240    1.44494
  0   476     -0.43902    1.38971
  0   477     -0.41956    1.30423
  0   478     -0.40363    1.23033

  1   475     -0.38083    1.11993
  1   476     -0.36470    1.03984
  1   477     -0.35630    0.99789
  1   478     -0.33620    0.89771


Fermi level: -0.35672

No gap

Forces in eV/Ang:
  0 Pd    0.01161   -0.00186    0.00851
  1 Pd   -0.00116   -0.02209   -0.01140
  2 Au   -0.00903   -0.00961   -0.07614
  3 Pd   -0.02228   -0.02696   -0.03394
  4 Pd    0.00379    0.01771    0.04925
  5 Pd   -0.03325   -0.06726   -0.03491
  6 Pd   -0.03721   -0.01628    0.00751
  7 Au   -0.01622   -0.01038   -0.06124
  8 Pd   -0.04631   -0.02804   -0.00959
  9 Pd   -0.02661    0.03434    0.04031
 10 Pd   -0.02609   -0.05846   -0.03584
 11 Pd    0.05158    0.06724    0.06499
 12 Au    0.00457    0.01804    0.07650
 13 Pd    0.00804    0.03512    0.04399
 14 Au    0.01729    0.02808    0.06390
 15 Pd   -0.00096    0.00748    0.01692
 16 Pd   -0.01224    0.01492   -0.04052
 17 Pd    0.01124    0.00762    0.00035
 18 Pd    0.01900    0.01358   -0.01925
 19 Pd    0.02585    0.01677   -0.01868
 20 Au    0.01800   -0.03991   -0.00496
 21 Pd    0.04709    0.05725    0.03264
 22 Pd    0.02974   -0.01869    0.01898
 23 Pd    0.04579    0.02204    0.03645
 24 Pd    0.04810    0.02599    0.05215
 25 Au   -0.00293   -0.03477    0.02616
 26 Pd    0.00100    0.04124    0.00111
 27 Pd   -0.01446   -0.06007   -0.02189
 28 Pd   -0.01685   -0.01997    0.01986
 29 Au   -0.01455   -0.00963    0.04688
 30 Pd   -0.02265   -0.02282    0.01439
 31 Pd    0.00162    0.00221    0.02443
 32 Pd   -0.02953   -0.04117   -0.02865
 33 Pd    0.01254    0.01577   -0.02490
 34 Pd    0.00670   -0.01122    0.00624
 35 Pd    0.01745    0.00659   -0.00627
 36 Pd   -0.00044    0.00038    0.01658
 37 Pd    0.03630   -0.01175    0.00937
 38 Pd    0.03571    0.06448    0.01896
 39 Pd    0.00041   -0.01772    0.02887
 40 Pd    0.04020    0.00292    0.02011
 41 Au   -0.02063    0.06124   -0.02630
 42 Au    0.04095   -0.04185    0.03278
 43 Pd   -0.02041    0.03263   -0.01561
 44 Pd    0.00709    0.01753   -0.01105
 45 Pd   -0.01594   -0.01782   -0.00654
 46 Pd   -0.02599    0.00872    0.00188
 47 Pd    0.00320   -0.00507    0.03612
 48 Au    0.01334    0.01482   -0.07052
 49 Au   -0.01738    0.01719   -0.08534
 50 Pd   -0.00877    0.01242   -0.04994
 51 Au   -0.00817    0.00072   -0.08078
 52 Pd    0.01863    0.01331   -0.02668
 53 Pd   -0.05609    0.01672   -0.01209
 54 Pd   -0.05079   -0.03941   -0.05015
 55 Pd   -0.02750    0.00725    0.00563
 56 Pd   -0.04088   -0.01738   -0.02798
 57 Pd   -0.01381   -0.01678   -0.03043
 58 Au   -0.02950   -0.01391    0.00249
 59 Au    0.04206   -0.00256    0.03793
 60 Pd    0.01764   -0.00410    0.00205
 61 Pd    0.00676   -0.00703    0.01465
 62 Pd    0.02181   -0.00103    0.02204
 63 Pd   -0.00714   -0.00150    0.00569

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.663496   -0.010016    9.983233    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124107    2.495386    9.964910    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.544852    0.038645    9.810059    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974170    2.480610   10.020073    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374894    3.270819   12.326934    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.983127    0.832634   12.313755    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549945    3.293786   12.319300    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120801    0.839923   12.268369    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.578764    1.655742   14.628740    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974113    4.075842   14.624404    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376414    1.639663   14.618811    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771123    4.084615   14.634694    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.209424    4.891797   17.112862    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785431    2.431977   16.937803    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.343112    4.906666   17.068762    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.960948    2.443784   16.940153    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554906    4.897559   10.018419    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969926    7.363868   10.002809    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358343    4.907281   10.020373    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.764802    7.365204    9.970773    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.238148    8.169780   12.283404    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786891    5.705901   12.316578    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.351675    8.169399   12.304961    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959653    5.725872   12.316641    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388726    6.515144   14.635570    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.819021    8.993078   14.680660    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211790    6.531821   14.666606    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.660173    9.020986   14.649345    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393240    0.027047   16.945430    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.646439    7.396397   17.074041    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550489    0.039744   16.982611    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.775320    7.376164   17.004030    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398585    0.025898   10.015313    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.777662    2.437570   10.022166    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859837    0.023452   10.004948    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294917    2.445245   10.006804    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699821    3.297566   12.294646    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.249629    0.830142   12.307497    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201784    3.273933   12.300448    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791266    0.823528   12.340072    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.175031    1.645646   14.630016    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.614688    4.111127   14.647586    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.707218    1.654061   14.672369    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143625    4.093981   14.612901    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523729    4.894978   16.959589    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.144312    2.468939   16.976209    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.741323    4.903164   16.960040    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267316    2.428650   17.001320    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.198766    4.886388    9.882188    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.652864    7.370065    9.833706    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718122    4.893781    9.976217    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.154327    7.367364    9.875653    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525564    8.192945   12.287710    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116670    5.730400   12.296746    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.080804    8.191643   12.309184    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.645575    5.726626   12.287969    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042458    6.573963   14.628050    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.449799    9.033163   14.628111    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.531209    6.533353   14.633857    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.941361    9.014386   14.651251    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697375    0.002924   17.028537    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954042    7.379530   16.983675    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844984    0.009263   16.973815    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133633    7.386562   16.952334    ( 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 20:37:38  -186.236635  -2.45
iter:   2 20:41:02  -189.018239  -2.36  -2.26
iter:   3 20:44:24  -185.910682  -2.67  -2.07
iter:   4 20:47:46  -185.112896  -3.58  -2.40
iter:   5 20:51:07  -185.089598  -4.23  -2.95
iter:   6 20:54:29  -185.080645c -4.44  -3.06
iter:   7 20:57:51  -185.076397c -4.59  -3.13
iter:   8 21:01:13  -185.071044c -4.82  -3.28
iter:   9 21:04:39  -185.070611c -5.54  -3.44
iter:  10 21:08:11  -185.071023c -5.65  -3.50
iter:  11 21:11:39  -185.070457c -5.39  -3.51
iter:  12 21:15:08  -185.069842c -5.78  -3.68
iter:  13 21:18:36  -185.069378c -6.21  -3.79
iter:  14 21:22:01  -185.069580c -6.35  -3.87
iter:  15 21:25:24  -185.069235c -6.26  -3.97
iter:  16 21:28:48  -185.069028c -6.57  -3.96
iter:  17 21:32:10  -185.068961c -6.72  -4.14c
iter:  18 21:35:35  -185.068962c -7.08  -4.19c
iter:  19 21:38:59  -185.068899c -7.16  -4.30c
iter:  20 21:42:29  -185.069008c -6.89  -4.32c
iter:  21 21:45:55  -185.068950c -7.37  -4.49c
iter:  22 21:49:23  -185.068951c -7.64c -4.53c

Converged after 22 iterations.

Dipole moment: (-25.255083, -6.232131, 0.013607) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -343.589951
Potential:      +69.491742
External:        +0.000000
XC:             +95.111338
Entropy (-ST):   -3.446015
Local:           -4.359073
--------------------------
Free energy:   -186.791959
Extrapolated:  -185.068951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45661    1.44428
  0   476     -0.44204    1.38397
  0   477     -0.42462    1.30737
  0   478     -0.40686    1.22491

  1   475     -0.38417    1.11486
  1   476     -0.36759    1.03244
  1   477     -0.35907    0.98989
  1   478     -0.33995    0.89469


Fermi level: -0.36110

No gap

Forces in eV/Ang:
  0 Pd    0.01205   -0.00570    0.00909
  1 Pd   -0.01734   -0.01995    0.01767
  2 Au   -0.01676   -0.01802   -0.01774
  3 Pd   -0.01626   -0.02554   -0.01377
  4 Pd   -0.00165    0.01490    0.05028
  5 Pd    0.00721   -0.01793   -0.00453
  6 Pd   -0.00329    0.01490   -0.00177
  7 Au   -0.02550    0.00368   -0.01614
  8 Pd   -0.00736   -0.01207    0.01476
  9 Pd   -0.02807   -0.00864    0.02172
 10 Pd   -0.02206   -0.03115    0.00373
 11 Pd    0.01611    0.02303    0.01040
 12 Au    0.02075    0.02765    0.01969
 13 Pd    0.00860    0.00572    0.03387
 14 Au    0.02355    0.02842    0.02517
 15 Pd   -0.01335   -0.00122   -0.01085
 16 Pd   -0.00987    0.01716   -0.00764
 17 Pd    0.02358    0.01341    0.02567
 18 Pd    0.02485    0.01464    0.01377
 19 Pd    0.00968    0.01313   -0.00966
 20 Au   -0.01840   -0.03273    0.04715
 21 Pd   -0.00153    0.05119    0.05335
 22 Pd    0.02163   -0.03559   -0.00789
 23 Pd    0.04371   -0.00203    0.01676
 24 Pd    0.02769    0.03395    0.03308
 25 Au    0.03186   -0.04402    0.01299
 26 Pd   -0.00480    0.07066   -0.03117
 27 Pd   -0.00256   -0.03847   -0.02738
 28 Pd   -0.02034   -0.02835   -0.01364
 29 Au   -0.00373   -0.00555   -0.00761
 30 Pd   -0.01974   -0.04516   -0.01876
 31 Pd    0.01465    0.01969    0.01406
 32 Pd   -0.01430   -0.01602   -0.04793
 33 Pd    0.01762    0.01336    0.00980
 34 Pd    0.01335   -0.00998    0.02975
 35 Pd    0.00823    0.01099    0.01650
 36 Pd    0.00521    0.00595   -0.00398
 37 Pd    0.01553   -0.00762   -0.01720
 38 Pd    0.00958    0.01017    0.02992
 39 Pd    0.00486    0.00934   -0.01843
 40 Pd    0.01724    0.00251    0.02932
 41 Au    0.03777   -0.01862   -0.02588
 42 Au    0.00617    0.05010    0.01041
 43 Pd   -0.03924    0.02114    0.01536
 44 Pd   -0.00539    0.01978   -0.01080
 45 Pd   -0.01961   -0.00252   -0.02648
 46 Pd   -0.03128    0.00772    0.00153
 47 Pd    0.02144    0.02189   -0.00932
 48 Au    0.01633    0.01847   -0.01429
 49 Au   -0.02106   -0.00730   -0.03992
 50 Pd   -0.01238    0.00178   -0.01463
 51 Au   -0.01276    0.00255   -0.02087
 52 Pd    0.03601    0.01287    0.00850
 53 Pd   -0.02905   -0.01069   -0.00738
 54 Pd   -0.02726   -0.02142    0.00722
 55 Pd   -0.00229   -0.01293    0.02787
 56 Pd   -0.00350   -0.00951   -0.04275
 57 Pd   -0.00845   -0.02875   -0.02511
 58 Au   -0.02864    0.02835   -0.02130
 59 Au   -0.02983   -0.03970    0.01426
 60 Pd    0.02356   -0.01450   -0.01411
 61 Pd    0.00498   -0.00704    0.00928
 62 Pd    0.01469    0.00201   -0.00629
 63 Pd   -0.02962   -0.00941   -0.00344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.664477   -0.010982    9.983552    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122785    2.493771    9.964581    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.542937    0.036733    9.801391    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972307    2.477964   10.018831    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374917    3.272598   12.333099    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.981553    0.828300   12.310527    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549044    3.295150   12.318978    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119111    0.837723   12.264517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.576797    1.653093   14.629012    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971997    4.075983   14.628864    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373599    1.635839   14.618676    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773531    4.088574   14.640409    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.211682    4.894600   17.121289    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785831    2.433614   16.941646    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.345197    4.909622   17.076345    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.960140    2.443821   16.939160    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554084    4.899575   10.017340    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.972306    7.364845   10.005015    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.361192    4.908680   10.022247    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.766982    7.367029    9.968664    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.237159    8.167648   12.283107    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788940    5.711131   12.320897    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.355220    8.166221   12.305833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964307    5.725970   12.319640    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391831    6.517985   14.642165    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.821920    8.989479   14.681955    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212220    6.538360   14.668012    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.659320    9.015262   14.647600    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391065    0.024382   16.944474    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.645616    7.395642   17.077900    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548545    0.035792   16.982452    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.776658    7.377370   17.008733    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.396780    0.023179   10.010562    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.779319    2.439014   10.023810    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.860645    0.022696   10.008000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296346    2.446495   10.008333    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699978    3.298208   12.294718    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.252007    0.829578   12.307594    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.203202    3.277229   12.302336    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791757    0.824277   12.339027    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.177801    1.646711   14.633974    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.616855    4.110508   14.647826    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.708940    1.657487   14.674527    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.138875    4.096371   14.613622    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523337    4.896901   16.958420    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.142639    2.468575   16.974392    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.737773    4.903965   16.959719    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268892    2.430440   17.002544    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.200448    4.888408    9.875792    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.650449    7.369968    9.822766    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716665    4.894593    9.972211    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.153428    7.367435    9.867665    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528469    8.193690   12.286977    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112695    5.730928   12.293467    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.077515    8.187586   12.305119    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644144    5.725888   12.286574    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040090    6.573369   14.624667    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.449185    9.029651   14.625242    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.528408    6.536713   14.631767    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.939733    9.010351   14.654224    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.699875    0.001512   17.029882    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954379    7.378698   16.985573    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.846487    0.009451   16.974446    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.130754    7.386216   16.951659    ( 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 21:54:26  -185.262345  -3.19
iter:   2 21:57:49  -185.298210  -3.24  -2.68
iter:   3 22:01:13  -185.339542c -3.65  -2.71
iter:   4 22:04:38  -185.078260c -4.21  -2.59
iter:   5 22:07:52  -185.076695c -5.19  -3.36
iter:   6 22:11:14  -185.075057c -5.21  -3.47
iter:   7 22:14:36  -185.074368c -5.46  -3.61
iter:   8 22:18:00  -185.074258c -5.83  -3.75
iter:   9 22:21:25  -185.074353c -6.30  -3.84
iter:  10 22:24:49  -185.074227c -6.25  -3.84
iter:  11 22:28:12  -185.074254c -6.25  -3.89
iter:  12 22:31:37  -185.074098c -6.77  -4.09c
iter:  13 22:35:00  -185.074148c -6.99  -4.17c
iter:  14 22:38:21  -185.074134c -7.12  -4.19c
iter:  15 22:41:41  -185.074180c -6.96  -4.27c
iter:  16 22:45:01  -185.074083c -7.01  -4.24c
iter:  17 22:48:12  -185.074054c -7.21  -4.24c
iter:  18 22:51:27  -185.073988c -7.40  -4.55c
iter:  19 22:54:42  -185.074005c -7.81c -4.64c

Converged after 19 iterations.

Dipole moment: (-25.409519, -5.885753, 0.015724) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -345.111307
Potential:      +70.738319
External:        +0.000000
XC:             +95.380204
Entropy (-ST):   -3.445642
Local:           -4.358400
--------------------------
Free energy:   -186.796826
Extrapolated:  -185.074005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45871    1.44717
  0   476     -0.44332    1.38354
  0   477     -0.42649    1.30954
  0   478     -0.40804    1.22395

  1   475     -0.38528    1.11351
  1   476     -0.36886    1.03190
  1   477     -0.36008    0.98802
  1   478     -0.34138    0.89486


Fermi level: -0.36248

No gap

Forces in eV/Ang:
  0 Pd    0.00142   -0.00225   -0.00572
  1 Pd   -0.00895   -0.00924    0.01708
  2 Au   -0.00802   -0.00920    0.00313
  3 Pd   -0.00191   -0.00808    0.00551
  4 Pd   -0.00198   -0.00031    0.02495
  5 Pd    0.01780    0.00877    0.00308
  6 Pd    0.00952    0.00979    0.00399
  7 Au   -0.00599    0.01471    0.02033
  8 Pd    0.00387   -0.00159   -0.00453
  9 Pd   -0.01970   -0.00129    0.00951
 10 Pd    0.00623   -0.01240    0.00859
 11 Pd    0.00399   -0.00184   -0.00036
 12 Au    0.01141    0.01399   -0.01022
 13 Pd    0.00254   -0.00377    0.01315
 14 Au    0.01455    0.00596    0.00468
 15 Pd   -0.01104   -0.00234   -0.01155
 16 Pd    0.00420    0.01026    0.00792
 17 Pd    0.00951    0.00481    0.02165
 18 Pd    0.01741   -0.00113    0.02679
 19 Pd    0.00050    0.00094   -0.00675
 20 Au   -0.00166   -0.01115    0.01528
 21 Pd   -0.01050    0.00731    0.03636
 22 Pd   -0.00020   -0.01550    0.00001
 23 Pd    0.01220   -0.01181    0.01213
 24 Pd   -0.00379    0.00571    0.01959
 25 Au   -0.01592    0.01097   -0.00053
 26 Pd    0.01272    0.00388   -0.02215
 27 Pd    0.01677   -0.00193   -0.02566
 28 Pd   -0.00857   -0.01676   -0.02545
 29 Au    0.00644   -0.00173   -0.01584
 30 Pd   -0.00342   -0.02490   -0.01793
 31 Pd    0.01570    0.01457    0.01378
 32 Pd   -0.00315    0.00022   -0.03216
 33 Pd    0.00747    0.01310    0.02149
 34 Pd    0.00884   -0.00497    0.02039
 35 Pd   -0.00617    0.00523    0.01405
 36 Pd    0.01048    0.00111   -0.01568
 37 Pd   -0.00008   -0.00591    0.00563
 38 Pd   -0.01061   -0.00893    0.02734
 39 Pd   -0.00226    0.00866   -0.01379
 40 Pd   -0.01448   -0.01375    0.00628
 41 Au   -0.00680    0.01034   -0.02117
 42 Au   -0.00366   -0.01817   -0.01914
 43 Pd    0.00565    0.02541    0.00629
 44 Pd   -0.00585    0.01601   -0.01403
 45 Pd   -0.00369    0.00427   -0.01203
 46 Pd   -0.01578    0.01154    0.00719
 47 Pd    0.01314    0.01652   -0.00706
 48 Au    0.00070    0.00431    0.01288
 49 Au   -0.01026   -0.00517   -0.01001
 50 Pd   -0.00582   -0.00165   -0.00111
 51 Au   -0.00329    0.00628    0.00934
 52 Pd    0.01342    0.00346    0.00019
 53 Pd    0.00820   -0.00913   -0.00872
 54 Pd   -0.00155    0.00440    0.00064
 55 Pd   -0.00274   -0.01428    0.02066
 56 Pd    0.00511   -0.01057   -0.03169
 57 Pd   -0.01438    0.00719   -0.02304
 58 Au   -0.01327   -0.01493   -0.02144
 59 Au    0.00283    0.01299   -0.00865
 60 Pd    0.00834   -0.00507   -0.02750
 61 Pd   -0.00713   -0.00648    0.00991
 62 Pd    0.00058    0.00305   -0.01329
 63 Pd   -0.02413   -0.00691   -0.00694

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    59.663    59.662   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    336.852   336.852   1.0% |
Hamiltonian:                                37.952     0.141   0.0% |
 Atomic:                                     6.440     4.046   0.0% |
  XC Correction:                             2.393     2.393   0.0% |
 Calculate atomic Hamiltonians:             24.166    24.166   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.103     0.103   0.0% |
 XC 3D grid:                                 7.081     7.081   0.0% |
LCAO initialization:                       276.909     0.411   0.0% |
 LCAO eigensolver:                          11.287     0.003   0.0% |
  Calculate projections:                     0.168     0.168   0.0% |
  DenseAtomicCorrection:                     0.163     0.163   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           1.215     1.215   0.0% |
  Potential matrix:                          9.633     9.633   0.0% |
  Sum over cells:                            0.085     0.085   0.0% |
 LCAO to grid:                             262.180   262.180   0.8% |
 Set positions (LCAO WFS):                   3.031     0.802   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.611     1.611   0.0% |
  ST tci:                                    0.500     0.500   0.0% |
  mktci:                                     0.113     0.113   0.0% |
PWDescriptor:                                0.670     0.670   0.0% |
Redistribute:                                0.103     0.103   0.0% |
SCF-cycle:                               32314.514   652.034   2.0% ||
 Davidson:                               28586.776  6089.618  18.4% |------|
  Apply H:                                2053.874  2011.197   6.1% |-|
   HMM T:                                   42.677    42.677   0.1% |
  Subspace diag:                          4470.310     0.055   0.0% |
   calc_h_matrix:                         2963.994   877.196   2.6% ||
    Apply H:                              2086.799  2040.663   6.2% |-|
     HMM T:                                 46.136    46.136   0.1% |
   diagonalize:                             80.754    80.754   0.2% |
   rotate_psi:                            1425.507  1425.507   4.3% |-|
  calc. matrices:                         9976.654  5772.353  17.4% |------|
   Apply H:                               4204.301  4115.110  12.4% |----|
    HMM T:                                  89.191    89.191   0.3% |
  diagonalize:                            3136.096  3136.096   9.5% |---|
  rotate_psi:                             2860.225  2860.225   8.6% |--|
 Density:                                 1980.914     0.012   0.0% |
  Atomic density matrices:                   4.449     4.449   0.0% |
  Mix:                                     772.507   772.507   2.3% ||
  Multipole moments:                         0.267     0.267   0.0% |
  Pseudo density:                         1203.679  1203.669   3.6% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              994.439     4.651   0.0% |
  Atomic:                                  162.181   104.840   0.3% |
   XC Correction:                           57.341    57.341   0.2% |
  Calculate atomic Hamiltonians:           631.002   631.002   1.9% ||
  Communicate:                               0.588     0.588   0.0% |
  Poisson:                                   2.714     2.714   0.0% |
  XC 3D grid:                              193.303   193.303   0.6% |
 Orthonormalize:                           100.352     0.004   0.0% |
  calc_s_matrix:                            16.639    16.639   0.1% |
  inverse-cholesky:                          1.265     1.265   0.0% |
  projections:                              54.772    54.772   0.2% |
  rotate_psi_s:                             27.673    27.673   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     112.019   112.019   0.3% |
-------------------------------------------------------------------
Total:                                             33138.684 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 22:55:40 2023
