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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 12:55:48 2023
Arch:   x86_64
Pid:    100207
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: -13714996.335761

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: 252.57 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     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 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au    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 Au     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 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    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 Au     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 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     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 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    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 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    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 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     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 Au     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 13:02:58  -240.320089
iter:   2 13:05:25  -223.071949  -1.30  -1.20
iter:   3 13:07:52  -208.933687  -1.41  -1.27
iter:   4 13:10:18  -193.543588  -0.65  -1.35
iter:   5 13:12:44  -197.595563  -1.69  -1.73
iter:   6 13:15:09  -188.194417  -2.08  -1.71
iter:   7 13:17:34  -186.818207  -2.24  -1.85
iter:   8 13:20:00  -186.711761  -2.54  -1.97
iter:   9 13:22:27  -186.384071c -2.62  -2.03
iter:  10 13:24:55  -186.023527  -2.98  -2.11
iter:  11 13:27:24  -186.037768c -3.10  -2.18
iter:  12 13:29:54  -185.858346c -3.12  -2.23
iter:  13 13:32:25  -185.463109  -3.06  -2.26
iter:  14 13:34:56  -185.396941c -3.33  -2.41
iter:  15 13:37:54  -185.310068c -3.67  -2.50
iter:  16 13:40:23  -185.260067c -3.76  -2.54
iter:  17 13:42:49  -185.204928c -3.67  -2.64
iter:  18 13:45:15  -185.193868c -4.16  -2.79
iter:  19 13:47:39  -185.161377c -4.19  -2.82
iter:  20 13:50:07  -185.154404c -4.39  -2.98
iter:  21 13:52:36  -185.164368c -4.73  -3.08
iter:  22 13:55:07  -185.149289c -4.72  -3.03
iter:  23 13:57:37  -185.148819c -4.87  -3.19
iter:  24 14:00:04  -185.150272c -4.90  -3.24
iter:  25 14:02:38  -185.146015c -5.23  -3.33
iter:  26 14:05:14  -185.144902c -5.67  -3.44
iter:  27 14:07:47  -185.145885c -5.63  -3.62
iter:  28 14:10:16  -185.144627c -5.98  -3.60
iter:  29 14:12:48  -185.144412c -6.31  -3.74
iter:  30 14:15:21  -185.144231c -5.80  -3.87
iter:  31 14:17:55  -185.144360c -6.22  -4.02c
iter:  32 14:20:27  -185.144124c -6.50  -4.07c
iter:  33 14:23:00  -185.144081c -7.09  -4.27c
iter:  34 14:25:32  -185.144026c -6.85  -4.36c
iter:  35 14:28:04  -185.144018c -7.18  -4.27c
iter:  36 14:30:37  -185.143965c -7.59c -4.46c

Converged after 36 iterations.

Dipole moment: (-29.271380, 0.160972, -0.006920) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -304.934076
Potential:      +32.343495
External:        +0.000000
XC:             +93.688581
Entropy (-ST):   -3.571119
Local:           -4.456406
--------------------------
Free energy:   -186.929524
Extrapolated:  -185.143965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44939    1.44273
  0   478     -0.43781    1.39499
  0   479     -0.42385    1.33452
  0   480     -0.40496    1.24815

  1   477     -0.37996    1.12773
  1   478     -0.36485    1.05283
  1   479     -0.35314    0.99436
  1   480     -0.34551    0.95622


Fermi level: -0.35427

No gap

Forces in eV/Ang:
  0 Pd    0.07351    0.11556    0.10794
  1 Pd    0.01849    0.00259    0.14028
  2 Pd   -0.16757    0.01412    0.07744
  3 Pd   -0.06552    0.10988    0.08166
  4 Pd    0.00637   -0.28865    0.09408
  5 Pd   -0.20706    0.23173    0.21091
  6 Pd   -0.09739   -0.15041    0.06245
  7 Pd    0.00766    0.00495    0.06188
  8 Pd   -0.00750   -0.00651   -0.05927
  9 Pd   -0.14883   -0.20744   -0.07777
 10 Pd   -0.00284   -0.00580   -0.08576
 11 Pd   -0.00933   -0.33501   -0.05758
 12 Pd   -0.02382   -0.10485    0.10690
 13 Pd   -0.06535   -0.12214   -0.07670
 14 Au    0.08595   -0.18534    0.44140
 15 Pd   -0.07488   -0.14797   -0.11429
 16 Pd   -0.07679   -0.29790   -0.08330
 17 Au    0.18621    0.16110   -0.63998
 18 Pd    0.06749   -0.23687   -0.16194
 19 Pd    0.13452    0.12241   -0.08253
 20 Pd   -0.23723    0.40102   -0.08335
 21 Au   -0.09180   -0.08055   -0.19833
 22 Pd    0.10702    0.39714    0.20052
 23 Au   -0.21200   -0.20324    0.24381
 24 Pd   -0.05852    0.17317   -0.06559
 25 Pd   -0.08094    0.20586   -0.08402
 26 Au   -0.39711    0.06852    0.17183
 27 Pd   -0.07826    0.51889   -0.04440
 28 Pd    0.08078    0.14860   -0.09538
 29 Au    0.00070    0.14576    0.78717
 30 Pd   -0.09446    0.15045   -0.08629
 31 Pd    0.00576    0.16750    0.08884
 32 Au   -0.09924    0.32613   -0.63274
 33 Pd    0.07181    0.09299    0.08064
 34 Pd    0.16377    0.26031    0.02983
 35 Pd   -0.01198   -0.03250    0.13287
 36 Pd    0.10232   -0.17374    0.04688
 37 Pd   -0.00143    0.03234    0.08331
 38 Pd    0.00152   -0.31071    0.02170
 39 Pd    0.18345    0.25292    0.24617
 40 Pd   -0.11272   -0.06904   -0.23051
 41 Pd    0.02071   -0.32765   -0.06435
 42 Pd    0.12027   -0.06313   -0.24261
 43 Pd    0.11769   -0.18275   -0.05017
 44 Pd   -0.20825   -0.15097   -0.06971
 45 Pd    0.14177    0.00243   -0.11327
 46 Pd    0.16005   -0.11533    0.06585
 47 Au   -0.00833    0.00720    0.41436
 48 Pd   -0.00282   -0.09458   -0.14168
 49 Pd   -0.26396   -0.05446   -0.21580
 50 Pd    0.02109   -0.18267   -0.05068
 51 Au    0.02417   -0.23597   -0.69309
 52 Pd    0.14078    0.28582    0.40594
 53 Pd    0.15654   -0.36494    0.05751
 54 Au   -0.02962    0.26364    0.24536
 55 Au    0.08769   -0.35874   -0.39654
 56 Au    0.53668   -0.15706    0.18488
 57 Pd    0.16628    0.23585    0.05578
 58 Pd   -0.03405   -0.00755   -0.07994
 59 Pd   -0.00316    0.12889   -0.22973
 60 Pd    0.14193   -0.00935   -0.09237
 61 Au   -0.10342    0.18414    0.42949
 62 Pd   -0.13376   -0.01310   -0.07453
 63 Pd    0.06588    0.06525    0.06145

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709623    0.011556   10.010794    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122885    2.457631   10.014028    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.523043    0.001412   10.007744    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952013    2.468360   10.008166    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377966    3.247631   12.326241    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937859    0.842297   12.337923    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530061    3.261455   12.323078    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121802    0.819619   12.323020    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539050    1.637597   14.627738    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943682    4.074876   14.625889    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377046    1.637668   14.625089    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795161    4.062119   14.627908    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212476    4.904259   16.961188    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789558    2.445158   16.942828    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385925    4.896211   16.994638    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951077    2.442576   16.939069    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532121    4.884954    9.991670    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.977186    7.388226    9.936002    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384079    4.891057    9.983806    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.809545    7.384357    9.991747    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.191135    8.231342   12.308498    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.786913    5.725813   12.297000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.388031    8.230954   12.336884    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.937365    5.713545   12.341214    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371477    6.570309   14.627106    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788000    9.030950   14.625263    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.175147    6.559845   14.650848    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625796    9.062253   14.629225    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385407    0.014860   16.940959    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633693    7.386692   17.029214    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.530354    0.015045   16.941868    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796670    7.388866   16.959382    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.367405    0.032613    9.936726    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803274    2.466671   10.008064    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.881120    0.026031   10.002983    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282310    2.454122   10.013287    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712504    3.259122   12.321521    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283365    0.822358   12.325163    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215010    3.245425   12.319003    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.814439    0.844416   12.341449    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203586    1.631344   14.610614    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635693    4.062855   14.627231    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714299    1.631936   14.609404    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.132806    4.077345   14.628648    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518975    4.899647   16.943526    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135213    2.457615   16.939171    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718276    4.903212   16.957082    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.282674    2.458092   16.991933    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214576    4.905286    9.985832    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.607226    7.366670    9.978420    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704381    4.896477    9.994932    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.123453    7.348519    9.930691    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.553879    8.219822   12.357426    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.136690    5.697374   12.322584    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.049425    8.217604   12.341368    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.642391    5.697994   12.277179    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.106055    6.537286   14.652153    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487779    9.033949   14.639243    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536395    6.552237   14.625671    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958249    9.023253   14.610692    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716465   -0.000935   16.941260    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.948223    7.390531   16.993447    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.851366   -0.001310   16.943044    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127624    7.378641   16.956643    ( 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 14:34:29  -199.093297  -1.32
iter:   2 14:37:02  -190.616703  -1.48  -1.78
iter:   3 14:39:36  -188.479580  -2.26  -2.05
iter:   4 14:42:11  -188.241641  -2.53  -2.08
iter:   5 14:44:47  -185.923352  -3.02  -2.08
iter:   6 14:47:23  -185.737382  -3.08  -2.48
iter:   7 14:49:59  -185.612625c -3.47  -2.56
iter:   8 14:52:34  -185.573625c -3.66  -2.71
iter:   9 14:55:09  -185.555848c -3.92  -2.81
iter:  10 14:57:42  -185.599105c -4.18  -2.92
iter:  11 15:00:15  -185.548886c -4.51  -2.81
iter:  12 15:02:48  -185.542483c -4.75  -3.03
iter:  13 15:05:18  -185.540586c -4.82  -3.13
iter:  14 15:07:50  -185.537790c -4.82  -3.19
iter:  15 15:10:22  -185.538172c -5.00  -3.30
iter:  16 15:12:54  -185.545220c -5.27  -3.35
iter:  17 15:15:25  -185.537937c -5.40  -3.22
iter:  18 15:18:01  -185.536924c -5.49  -3.38
iter:  19 15:20:37  -185.536430c -5.50  -3.52
iter:  20 15:23:12  -185.535868c -5.67  -3.62
iter:  21 15:25:47  -185.535717c -6.00  -3.70
iter:  22 15:28:21  -185.537989c -5.61  -3.77
iter:  23 15:30:51  -185.535884c -5.85  -3.57
iter:  24 15:33:26  -185.535522c -6.19  -3.78
iter:  25 15:36:00  -185.535536c -6.42  -4.03c
iter:  26 15:38:36  -185.535530c -6.97  -4.10c
iter:  27 15:41:13  -185.535561c -7.08  -4.14c
iter:  28 15:43:51  -185.535724c -6.97  -4.19c
iter:  29 15:46:25  -185.535607c -6.96  -4.13c
iter:  30 15:48:59  -185.535639c -7.17  -4.16c
iter:  31 15:51:33  -185.535653c -7.49c -4.36c

Converged after 31 iterations.

Dipole moment: (-33.634230, -2.328567, -0.007327) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -326.105511
Potential:      +50.729475
External:        +0.000000
XC:             +96.084685
Entropy (-ST):   -3.571473
Local:           -4.458566
--------------------------
Free energy:   -187.321390
Extrapolated:  -185.535653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45369    1.43594
  0   478     -0.44368    1.39453
  0   479     -0.42510    1.31332
  0   480     -0.40840    1.23618

  1   477     -0.38770    1.13637
  1   478     -0.37133    1.05534
  1   479     -0.35894    0.99345
  1   480     -0.35163    0.95692


Fermi level: -0.36025

No gap

Forces in eV/Ang:
  0 Pd    0.03646    0.08051    0.07672
  1 Pd   -0.00128   -0.02720    0.07723
  2 Pd   -0.03661    0.07025    0.02648
  3 Pd   -0.04192    0.04135    0.06175
  4 Pd   -0.03118   -0.06397    0.00247
  5 Pd   -0.00199    0.08095   -0.08771
  6 Pd   -0.03662   -0.12117   -0.00305
  7 Pd   -0.01520    0.09520   -0.00622
  8 Pd   -0.04863    0.03079   -0.00147
  9 Pd    0.02613   -0.07379    0.10608
 10 Pd   -0.01855    0.01574    0.00249
 11 Pd   -0.05944   -0.06624    0.00319
 12 Pd    0.03456   -0.02629    0.01727
 13 Pd   -0.00719   -0.08474   -0.05747
 14 Au   -0.04324   -0.00409    0.13895
 15 Pd   -0.01649   -0.06313   -0.08638
 16 Pd    0.03187   -0.08123   -0.03944
 17 Au    0.06018   -0.01402   -0.15191
 18 Pd   -0.03652   -0.06706   -0.04164
 19 Pd    0.00296    0.03639   -0.04112
 20 Pd    0.01360    0.00587    0.02516
 21 Au   -0.04142   -0.01877   -0.08583
 22 Pd   -0.05163    0.02475   -0.07285
 23 Au    0.03495    0.05283   -0.19242
 24 Pd   -0.13820    0.00883    0.12664
 25 Pd   -0.01399    0.10921    0.02985
 26 Au    0.21261    0.03166    0.00575
 27 Pd   -0.02920   -0.03013    0.13276
 28 Pd    0.01044    0.04390   -0.05159
 29 Au    0.03100    0.04692    0.25240
 30 Pd   -0.03334    0.04820   -0.04306
 31 Pd   -0.04472    0.06707    0.08676
 32 Au   -0.00377    0.03577   -0.17743
 33 Pd    0.03111    0.04311    0.03659
 34 Pd    0.00482    0.04897    0.08778
 35 Pd    0.02492    0.00279    0.08319
 36 Pd    0.04448   -0.13736    0.00814
 37 Pd    0.06135    0.06114   -0.01029
 38 Pd    0.02510   -0.04639   -0.02552
 39 Pd   -0.06404   -0.01412   -0.08920
 40 Pd    0.08050   -0.00995    0.09200
 41 Pd    0.00941   -0.05167    0.00614
 42 Pd   -0.01799   -0.00100    0.02173
 43 Pd    0.02853   -0.16420   -0.01083
 44 Pd   -0.01160   -0.02463   -0.07009
 45 Pd    0.01721   -0.03067   -0.09270
 46 Pd    0.01091   -0.05054    0.03256
 47 Au    0.01234   -0.07639    0.15370
 48 Pd   -0.02882   -0.08422   -0.14563
 49 Pd   -0.01565    0.05023   -0.04391
 50 Pd    0.04462   -0.12030   -0.10380
 51 Au   -0.01497    0.00973   -0.16038
 52 Pd    0.01325   -0.00325   -0.12862
 53 Pd   -0.01492   -0.00606   -0.12946
 54 Au    0.01680    0.03107   -0.17686
 55 Au    0.00550    0.06308    0.08695
 56 Au   -0.21645    0.00877    0.08311
 57 Pd    0.01280    0.07935    0.08859
 58 Pd    0.14634    0.03750    0.12705
 59 Pd    0.02597    0.05559    0.10824
 60 Pd    0.01067    0.04681   -0.10079
 61 Au   -0.00824    0.00287    0.16682
 62 Pd   -0.00065    0.04655   -0.05235
 63 Pd    0.01697    0.05140    0.09415

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714818    0.022311   10.021010    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123026    2.454634   10.024795    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516393    0.009469   10.011884    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946331    2.474656   10.016307    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374584    3.236074   12.327956    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.934469    0.854878   12.331360    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.524484    3.245629   12.323692    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120222    0.830321   12.323273    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533507    1.640934   14.626667    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944322    4.063466   14.636540    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374932    1.639336   14.624055    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788383    4.049600   14.627383    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215969    4.899720   16.964751    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787755    2.433831   16.935239    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.382414    4.892919   17.016901    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948091    2.433265   16.927678    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534504    4.871330    9.985994    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.986752    7.389126    9.909254    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381035    4.879947    9.976681    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811934    7.390293    9.985894    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.189024    8.238133   12.310031    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.780886    5.722485   12.284385    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383906    8.239792   12.331821    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.938023    5.716333   12.323465    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.355155    6.573944   14.640239    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785200    9.046289   14.627310    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.192803    6.564427   14.654119    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621339    9.066829   14.643364    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387808    0.022034   16.933742    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.637164    7.394159   17.069432    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525188    0.022727   16.935742    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791766    7.398915   16.970425    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.365467    0.041595    9.907241    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.807846    2.472906   10.013382    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.884163    0.035479   10.013238    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284908    2.453936   10.024605    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719035    3.241131   12.323146    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290191    0.829678   12.325290    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217835    3.235494   12.316486    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.810097    0.846709   12.335259    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210847    1.629178   14.617357    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.637061    4.052074   14.626932    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714131    1.630858   14.608118    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137791    4.056221   14.626672    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514495    4.894587   16.934636    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.139303    2.454230   16.927091    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.721943    4.895805   16.961724    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283924    2.449675   17.015430    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211317    4.894438    9.967409    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.601441    7.371444    9.970217    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709684    4.880254    9.982571    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.122152    7.345995    9.902185    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.557512    8.223833   12.349280    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.137419    5.691115   12.309013    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.050848    8.225106   12.325380    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.644347    5.699546   12.280817    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.090105    6.535863   14.664258    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.491752    9.046415   14.649984    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.552209    6.556308   14.638630    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961099    9.031430   14.619260    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719827    0.004147   16.928596    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.945721    7.393668   17.018639    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849248    0.003686   16.936061    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.130526    7.385377   16.968093    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:55:43  -188.916866  -2.00
iter:   2 15:58:21  -187.876447  -2.10  -2.09
iter:   3 16:00:56  -189.261660  -2.46  -2.20
iter:   4 16:03:31  -185.804910  -2.96  -2.05
iter:   5 16:06:06  -185.653850  -3.79  -2.67
iter:   6 16:08:41  -185.625790c -3.81  -2.89
iter:   7 16:11:17  -185.616809c -4.44  -2.98
iter:   8 16:13:55  -185.607578c -4.39  -3.08
iter:   9 16:16:34  -185.605930c -4.70  -3.21
iter:  10 16:19:12  -185.605620c -5.17  -3.29
iter:  11 16:21:47  -185.603679c -5.41  -3.34
iter:  12 16:24:23  -185.603237c -5.59  -3.44
iter:  13 16:26:58  -185.602772c -5.44  -3.51
iter:  14 16:29:33  -185.602310c -5.59  -3.58
iter:  15 16:32:08  -185.602199c -6.09  -3.69
iter:  16 16:34:44  -185.602126c -6.30  -3.70
iter:  17 16:37:19  -185.602124c -6.21  -3.78
iter:  18 16:39:53  -185.602010c -6.09  -3.78
iter:  19 16:42:27  -185.601670c -6.36  -3.91
iter:  20 16:45:01  -185.601657c -6.66  -4.05c
iter:  21 16:47:36  -185.601599c -6.75  -4.10c
iter:  22 16:50:11  -185.601657c -6.69  -4.11c
iter:  23 16:52:45  -185.601551c -6.76  -4.16c
iter:  24 16:55:20  -185.601569c -7.11  -4.25c
iter:  25 16:57:53  -185.601553c -7.56c -4.34c

Converged after 25 iterations.

Dipole moment: (-34.237142, -4.464387, -0.009335) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -331.131241
Potential:      +54.924118
External:        +0.000000
XC:             +96.868026
Entropy (-ST):   -3.571063
Local:           -4.476924
--------------------------
Free energy:   -187.387084
Extrapolated:  -185.601553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45961    1.44285
  0   478     -0.44694    1.39050
  0   479     -0.42738    1.30462
  0   480     -0.41174    1.23208

  1   477     -0.39145    1.13413
  1   478     -0.37458    1.05056
  1   479     -0.36369    0.99614
  1   480     -0.35544    0.95495


Fermi level: -0.36446

No gap

Forces in eV/Ang:
  0 Pd    0.00265    0.03498    0.00560
  1 Pd   -0.00217   -0.01624   -0.03366
  2 Pd    0.00901    0.04496   -0.00471
  3 Pd   -0.00671    0.00207   -0.01378
  4 Pd   -0.02907    0.05037    0.00673
  5 Pd    0.03854   -0.07359   -0.05755
  6 Pd    0.03225    0.05257    0.02368
  7 Pd    0.01153   -0.02614    0.02819
  8 Pd    0.00907   -0.03531   -0.03706
  9 Pd    0.04555    0.04253    0.00247
 10 Pd   -0.01474   -0.03171   -0.03966
 11 Pd   -0.01825    0.08654    0.01133
 12 Pd    0.01318    0.00157   -0.02477
 13 Pd    0.00309   -0.00714   -0.00450
 14 Au   -0.00627    0.00747    0.06783
 15 Pd    0.00454   -0.02642   -0.00028
 16 Pd    0.02141   -0.00414   -0.05450
 17 Au    0.00138   -0.00825   -0.09030
 18 Pd   -0.02916   -0.02199   -0.05553
 19 Pd   -0.00102    0.00738   -0.03259
 20 Pd    0.02369   -0.02559    0.04698
 21 Au    0.01915    0.00914    0.04118
 22 Pd   -0.03355   -0.04845   -0.03833
 23 Au    0.00793    0.01508   -0.06827
 24 Pd    0.03410   -0.02851    0.06936
 25 Pd    0.01070   -0.04006   -0.01573
 26 Au   -0.01093    0.00436    0.03874
 27 Pd    0.02429   -0.07308    0.03349
 28 Pd   -0.01804    0.00077    0.02034
 29 Au    0.00195    0.00988    0.15037
 30 Pd   -0.00770   -0.00115    0.02523
 31 Pd   -0.00072    0.00275    0.01913
 32 Au    0.00290    0.00083   -0.10345
 33 Pd   -0.00058    0.00851   -0.01826
 34 Pd   -0.00958   -0.01279    0.04227
 35 Pd    0.02565    0.01353   -0.00183
 36 Pd   -0.02087    0.04469    0.01880
 37 Pd   -0.00328   -0.01430    0.04151
 38 Pd    0.01309    0.06497    0.02052
 39 Pd   -0.05729   -0.06783   -0.06001
 40 Pd    0.07351    0.02049    0.04913
 41 Pd   -0.00141   -0.03357    0.04362
 42 Pd   -0.07348    0.01936    0.07345
 43 Pd   -0.02867    0.04957   -0.05045
 44 Pd    0.00787    0.00411   -0.02198
 45 Pd   -0.02320   -0.01770   -0.00030
 46 Pd   -0.01237   -0.02477    0.01507
 47 Au    0.01672   -0.02174    0.09318
 48 Pd    0.02009   -0.00984   -0.06545
 49 Pd    0.01695    0.01608   -0.00709
 50 Pd   -0.00662   -0.04567   -0.04486
 51 Au    0.00503    0.01646   -0.07492
 52 Pd   -0.01627   -0.04035   -0.10985
 53 Pd   -0.03338    0.05095   -0.02754
 54 Au    0.02337   -0.00188   -0.07690
 55 Au   -0.00462    0.01929   -0.01773
 56 Au   -0.00073    0.04162    0.01570
 57 Pd   -0.04407   -0.05951   -0.04555
 58 Pd   -0.02162    0.01323    0.02719
 59 Pd    0.00446   -0.00468    0.06284
 60 Pd   -0.02245    0.03100   -0.01354
 61 Au    0.00889   -0.00160    0.13615
 62 Pd    0.03562    0.01740    0.03720
 63 Pd   -0.01502    0.01208    0.05677

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716856    0.029995   10.024919    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122873    2.451837   10.024178    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515009    0.017233   10.012748    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943695    2.477069   10.017172    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370125    3.237929   12.329623    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937435    0.850234   12.323360    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526518    3.247136   12.327008    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121232    0.830068   12.327040    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533070    1.637499   14.621601    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949480    4.064725   14.639446    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372537    1.635888   14.618575    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784258    4.055435   14.628396    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218442    4.898252   16.963120    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787380    2.429373   16.932307    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.381028    4.892194   17.033053    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947532    2.426894   16.924072    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537471    4.865910    9.977438    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.990280    7.389004    9.888334    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376902    4.873273    9.967289    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.812998    7.393307    9.979975    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.190401    8.238455   12.315870    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.781216    5.722373   12.285185    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379097    8.237861   12.326542    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.938330    5.718132   12.311225    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.354632    6.572138   14.652060    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785421    9.046401   14.625609    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.194712    6.566488   14.660440    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622782    9.061201   14.651154    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.386579    0.024682   16.933879    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.638355    7.397992   17.101975    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.522455    0.025287   16.936811    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790360    7.402668   16.976142    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.364896    0.045452    9.883991    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.809311    2.476023   10.012922    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.884475    0.037535   10.021336    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288710    2.455412   10.028006    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.718674    3.240990   12.326079    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291652    0.830058   12.330737    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220217    3.239493   12.318396    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802627    0.840040   12.327200    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221383    1.630819   14.624297    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.637345    4.043711   14.631933    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705569    1.632682   14.615792    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.136114    4.055784   14.619756    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.513403    4.893105   16.929235    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.138146    2.451146   16.923298    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.722069    4.890287   16.965101    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.286280    2.444740   17.034913    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212873    4.889889    9.953793    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.600882    7.374501    9.966246    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710409    4.869498    9.973496    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.122508    7.346380    9.882457    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.557076    8.221129   12.335222    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.134156    5.694186   12.302159    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.053980    8.227978   12.312570    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.644666    5.700903   12.278062    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.087791    6.539943   14.670227    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488106    9.043479   14.647568    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553752    6.559011   14.645185    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962413    9.033607   14.628381    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718563    0.009295   16.923107    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.945713    7.395064   17.043907    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.852496    0.007131   16.938407    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129744    7.388958   16.978419    ( 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 17:01:43  -186.138418  -2.65
iter:   2 17:04:19  -185.829760  -2.88  -2.45
iter:   3 17:06:55  -185.816837c -3.63  -2.74
iter:   4 17:09:31  -185.653385c -4.10  -2.64
iter:   5 17:12:07  -185.635159c -4.68  -3.01
iter:   6 17:14:43  -185.628984c -4.48  -3.22
iter:   7 17:17:22  -185.628039c -5.15  -3.41
iter:   8 17:19:59  -185.627236c -5.30  -3.49
iter:   9 17:22:33  -185.627287c -5.79  -3.57
iter:  10 17:25:07  -185.630230c -5.53  -3.63
iter:  11 17:27:41  -185.627175c -5.64  -3.45
iter:  12 17:30:15  -185.626586c -6.03  -3.73
iter:  13 17:32:48  -185.626509c -6.31  -3.89
iter:  14 17:35:20  -185.626391c -6.56  -3.94
iter:  15 17:37:52  -185.626429c -6.46  -4.02c
iter:  16 17:40:26  -185.626412c -6.59  -4.12c
iter:  17 17:43:00  -185.626336c -6.80  -4.01c
iter:  18 17:45:36  -185.626252c -7.01  -4.22c
iter:  19 17:48:13  -185.626235c -7.32  -4.35c
iter:  20 17:50:51  -185.626211c -7.27  -4.40c
iter:  21 17:53:28  -185.626221c -7.40c -4.49c

Converged after 21 iterations.

Dipole moment: (-35.743289, -6.750460, -0.010374) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -335.663567
Potential:      +58.665223
External:        +0.000000
XC:             +97.679017
Entropy (-ST):   -3.566571
Local:           -4.523608
--------------------------
Free energy:   -187.409506
Extrapolated:  -185.626221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46419    1.44631
  0   478     -0.44965    1.38626
  0   479     -0.43129    1.30553
  0   480     -0.41640    1.23657

  1   477     -0.39460    1.13137
  1   478     -0.37713    1.04479
  1   479     -0.36765    0.99739
  1   480     -0.35846    0.95151


Fermi level: -0.36817

No gap

Forces in eV/Ang:
  0 Pd   -0.01769   -0.01387   -0.01019
  1 Pd    0.00746    0.00830   -0.02846
  2 Pd    0.02689   -0.00837   -0.01069
  3 Pd    0.01330   -0.01992   -0.03241
  4 Pd    0.01522    0.05298   -0.01003
  5 Pd    0.03056   -0.08047   -0.03057
  6 Pd    0.02372    0.07100   -0.00129
  7 Pd   -0.00066   -0.02973    0.03288
  8 Pd    0.01356   -0.02669   -0.02684
  9 Pd    0.01719    0.07070   -0.01832
 10 Pd    0.02988   -0.02521   -0.04181
 11 Pd    0.00513    0.06396    0.02660
 12 Pd    0.00182    0.00864   -0.01061
 13 Pd    0.00902    0.03432   -0.00478
 14 Au    0.00689    0.00123    0.03253
 15 Pd    0.00509    0.01157    0.00664
 16 Pd   -0.01593    0.03868   -0.04254
 17 Au   -0.00694   -0.00013   -0.05351
 18 Pd    0.01642    0.02235   -0.03129
 19 Pd    0.00359   -0.01251    0.00278
 20 Pd    0.01374   -0.05080    0.00768
 21 Au    0.02006    0.02512   -0.00490
 22 Pd   -0.01637   -0.07271   -0.00747
 23 Au   -0.00445    0.03604    0.01126
 24 Pd    0.01990   -0.00981    0.02508
 25 Pd   -0.00267   -0.06830   -0.01144
 26 Au    0.00500   -0.00678    0.04623
 27 Pd    0.03025   -0.08371   -0.00256
 28 Pd   -0.00694   -0.02354    0.02959
 29 Au   -0.00983   -0.02222    0.06276
 30 Pd   -0.00272   -0.02905    0.03153
 31 Pd    0.01577   -0.01708    0.01237
 32 Au    0.00553   -0.01347   -0.06905
 33 Pd   -0.00527   -0.00711   -0.01134
 34 Pd   -0.00727   -0.02272   -0.00199
 35 Pd   -0.00212    0.00174   -0.01350
 36 Pd   -0.01247    0.06816    0.00377
 37 Pd   -0.03692   -0.03046    0.04666
 38 Pd   -0.03342    0.03843    0.01932
 39 Pd    0.00185    0.00185   -0.00710
 40 Pd   -0.04025    0.00589   -0.00350
 41 Pd   -0.00948    0.05391    0.04562
 42 Pd   -0.00624    0.01234    0.03967
 43 Pd   -0.01849    0.09248   -0.02206
 44 Pd    0.00939    0.00926   -0.00650
 45 Pd   -0.01121    0.01003    0.01164
 46 Pd   -0.01651    0.00842    0.00025
 47 Au   -0.00764    0.03105    0.07662
 48 Pd    0.01195    0.03667   -0.00556
 49 Pd    0.01938    0.00050   -0.00198
 50 Pd   -0.00667    0.02865   -0.01459
 51 Au    0.00182   -0.00941   -0.03972
 52 Pd   -0.00302   -0.05607   -0.03523
 53 Pd   -0.01683    0.06550   -0.01947
 54 Au   -0.00003   -0.04783   -0.04180
 55 Au   -0.00558    0.02089   -0.01701
 56 Au   -0.00022    0.01796    0.00727
 57 Pd   -0.00021   -0.05153   -0.05516
 58 Pd   -0.02259    0.02279   -0.02404
 59 Pd   -0.03056   -0.08967    0.00190
 60 Pd   -0.00743   -0.01602    0.03831
 61 Au    0.00429   -0.00794    0.06517
 62 Pd    0.00762   -0.01805    0.04291
 63 Pd   -0.01627   -0.00571    0.02660

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716015    0.033236   10.026859    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123906    2.451254   10.021398    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517331    0.020944   10.012212    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943525    2.476232   10.014109    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369716    3.244864   12.329143    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942891    0.838180   12.313907    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530093    3.255742   12.328418    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121337    0.827359   12.333614    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533944    1.632541   14.615170    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954619    4.073946   14.639934    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375458    1.630865   14.609780    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781973    4.065707   14.632728    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220458    4.898161   16.961316    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788279    2.430545   16.929038    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380749    4.891627   17.048713    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947578    2.424191   16.921564    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.536967    4.867021    9.966332    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.992353    7.388959    9.866776    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376832    4.871776    9.957263    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.814318    7.393770    9.976717    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.192883    8.231983   12.320031    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.783380    5.725514   12.282892    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373693    8.227466   12.322002    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.938084    5.724870   12.304057    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.354645    6.570333   14.663470    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784728    9.038823   14.623539    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.199554    6.567163   14.670584    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627212    9.046675   14.656783    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385326    0.023541   16.937157    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.638043    7.397647   17.132427    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.519997    0.023379   16.940984    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791203    7.403453   16.982384    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.365195    0.046521    9.858609    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.809925    2.477396   10.011866    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883938    0.036534   10.026494    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290609    2.456348   10.029387    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.717684    3.248070   12.328233    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288046    0.826955   12.340080    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.216888    3.245576   12.321688    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.798565    0.837401   12.321199    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221669    1.632138   14.628303    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636297    4.046180   14.640954    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700552    1.635211   14.625151    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.133361    4.065782   14.613008    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.513682    4.893045   16.924344    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.136536    2.450619   16.921321    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720195    4.887811   16.967430    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.286468    2.445598   17.058820    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214813    4.891423    9.943687    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.602700    7.376830    9.962905    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710633    4.866139    9.965117    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.122707    7.344934    9.863224    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556928    8.212097   12.321859    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130173    5.704458   12.293817    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.055691    8.223346   12.297641    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.644256    5.705121   12.275177    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.083642    6.544356   14.675944    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.486915    9.036446   14.640090    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553803    6.564295   14.646916    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959015    9.022722   14.634495    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717339    0.010191   16.924140    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.946001    7.394933   17.069097    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.854873    0.006923   16.944694    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127425    7.390855   16.988983    ( 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 17:57:12  -186.228104  -2.58
iter:   2 17:59:50  -185.934467  -2.78  -2.42
iter:   3 18:02:26  -185.796206c -3.59  -2.68
iter:   4 18:05:03  -185.667699c -4.14  -2.69
iter:   5 18:07:38  -185.650776c -4.73  -3.00
iter:   6 18:10:12  -185.646438c -4.58  -3.20
iter:   7 18:12:47  -185.644811c -5.00  -3.36
iter:   8 18:15:19  -185.643977c -5.30  -3.46
iter:   9 18:17:55  -185.644011c -5.82  -3.54
iter:  10 18:20:23  -185.647834c -5.43  -3.59
iter:  11 18:22:54  -185.643602c -5.58  -3.40
iter:  12 18:25:25  -185.643169c -5.97  -3.72
iter:  13 18:27:57  -185.643105c -6.34  -3.87
iter:  14 18:30:27  -185.643009c -6.54  -3.92
iter:  15 18:32:58  -185.643068c -6.28  -4.00c
iter:  16 18:35:27  -185.643024c -6.48  -4.13c
iter:  17 18:37:57  -185.642881c -6.76  -4.01c
iter:  18 18:40:26  -185.642810c -7.02  -4.28c
iter:  19 18:42:57  -185.642796c -7.38  -4.41c
iter:  20 18:45:27  -185.642780c -7.35  -4.46c
iter:  21 18:47:56  -185.642793c -7.33  -4.54c
iter:  22 18:50:24  -185.642780c -7.69c -4.63c

Converged after 22 iterations.

Dipole moment: (-36.277814, -8.174235, -0.013468) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -340.367040
Potential:      +62.491368
External:        +0.000000
XC:             +98.552130
Entropy (-ST):   -3.561540
Local:           -4.538467
--------------------------
Free energy:   -187.423550
Extrapolated:  -185.642780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46738    1.44699
  0   478     -0.45212    1.38389
  0   479     -0.43642    1.31504
  0   480     -0.42052    1.24177

  1   477     -0.39738    1.13018
  1   478     -0.37925    1.04026
  1   479     -0.37055    0.99676
  1   480     -0.36001    0.94414


Fermi level: -0.37119

No gap

Forces in eV/Ang:
  0 Pd   -0.01241   -0.03154    0.01704
  1 Pd    0.01138    0.01453    0.01938
  2 Pd    0.01026   -0.03737    0.00450
  3 Pd    0.01845   -0.00931   -0.01272
  4 Pd    0.00876    0.02345   -0.01599
  5 Pd    0.00678   -0.01510    0.00734
  6 Pd    0.01689    0.02178   -0.02866
  7 Pd   -0.01675   -0.00895   -0.00024
  8 Pd    0.03236    0.00036    0.00210
  9 Pd   -0.00946    0.02210   -0.01459
 10 Pd    0.00756   -0.00365   -0.00893
 11 Pd    0.00446    0.02026    0.01644
 12 Pd   -0.01374    0.00951    0.03852
 13 Pd    0.00047    0.02668   -0.00738
 14 Au    0.00520    0.00123    0.00675
 15 Pd    0.00545    0.01882   -0.02821
 16 Pd   -0.01024    0.03605   -0.00961
 17 Au   -0.00868   -0.00285   -0.02120
 18 Pd    0.02267    0.03738    0.00350
 19 Pd    0.00380   -0.00501    0.01165
 20 Pd   -0.01020   -0.02159   -0.01617
 21 Au    0.00278    0.01063    0.00273
 22 Pd    0.00916   -0.01980    0.01061
 23 Au    0.00037   -0.00024    0.02136
 24 Pd    0.01923   -0.00590   -0.00006
 25 Pd   -0.01968   -0.03651    0.01354
 26 Au   -0.02201   -0.01323    0.01800
 27 Pd    0.01955   -0.01008   -0.01690
 28 Pd    0.00592   -0.01999   -0.00167
 29 Au   -0.00568   -0.02514    0.00681
 30 Pd    0.00924   -0.02402   -0.00248
 31 Pd    0.00923   -0.02207    0.01849
 32 Au    0.01878   -0.01824   -0.02347
 33 Pd   -0.00689   -0.01007    0.00027
 34 Pd   -0.00359   -0.01771   -0.02497
 35 Pd   -0.01736   -0.00455    0.02027
 36 Pd   -0.00977    0.02225    0.00054
 37 Pd   -0.02171   -0.01624    0.03387
 38 Pd   -0.02064    0.00485    0.01385
 39 Pd    0.02800    0.01707    0.00508
 40 Pd   -0.05485   -0.00685    0.00116
 41 Pd   -0.01156    0.04063    0.01576
 42 Pd    0.01307   -0.00340    0.00899
 43 Pd    0.01335    0.05291    0.00969
 44 Pd    0.00494    0.01256    0.00299
 45 Pd    0.00496    0.02044   -0.00874
 46 Pd    0.00055    0.02938    0.00349
 47 Au   -0.01831    0.02038    0.01795
 48 Pd    0.00767    0.03626    0.03388
 49 Pd    0.00903   -0.00613   -0.01996
 50 Pd   -0.01136    0.05252    0.00894
 51 Au    0.00396   -0.00389   -0.03046
 52 Pd   -0.01048   -0.00950    0.00738
 53 Pd    0.00955    0.03077   -0.01032
 54 Au    0.00694   -0.01809   -0.00303
 55 Au   -0.01144   -0.01881   -0.00637
 56 Au    0.03021    0.00203    0.00641
 57 Pd    0.02149   -0.01220   -0.02024
 58 Pd   -0.02977    0.00790   -0.02024
 59 Pd   -0.02431   -0.05711   -0.01829
 60 Pd   -0.00491   -0.03156    0.03798
 61 Au   -0.00419   -0.01572    0.00652
 62 Pd   -0.01558   -0.02239    0.00906
 63 Pd   -0.00577   -0.01333   -0.00811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714712    0.030960   10.029823    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125352    2.452446   10.023363    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518777    0.018150   10.012799    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945352    2.475329   10.012394    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369903    3.249087   12.327258    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.945104    0.834153   12.311987    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532961    3.259501   12.325470    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119403    0.826149   12.334744    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537867    1.631596   14.614035    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955137    4.077956   14.639039    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376214    1.629381   14.607036    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781476    4.070618   14.635451    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219492    4.899191   16.965493    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788449    2.433201   16.927307    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380887    4.891899   17.053412    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948249    2.425263   16.917205    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.536367    4.870964    9.962655    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.991910    7.388281    9.859201    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378719    4.875348    9.955291    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.814881    7.393596    9.976867    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.192517    8.228102   12.319634    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.784049    5.727200   12.283302    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373190    8.223091   12.321475    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.938589    5.726240   12.303065    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.356737    6.568847   14.666987    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782368    9.033500   14.624929    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.198735    6.565902   14.674599    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630369    9.042149   14.656943    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385614    0.021269   16.937329    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.637585    7.395029   17.141061    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.520517    0.020526   16.941307    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792073    7.401315   16.986301    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.367607    0.044571    9.849919    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.809333    2.476761   10.011664    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883235    0.034278   10.025442    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289377    2.456191   10.032582    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.716243    3.251459   12.328955    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285409    0.824797   12.345945    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214489    3.247866   12.323956    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799901    0.837647   12.319250    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217109    1.631795   14.630621    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634802    4.050414   14.644749    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699961    1.635449   14.628938    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.134328    4.073149   14.612424    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514451    4.894534   16.923275    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.136598    2.452491   16.919378    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719867    4.890336   16.968633    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.284671    2.447162   17.066340    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216160    4.895239    9.944474    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.604297    7.377023    9.959688    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709434    4.870490    9.963709    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.123207    7.344798    9.854999    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.555333    8.209116   12.318103    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130118    5.710367   12.290181    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.057347    8.220802   12.292831    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.642722    5.704158   12.274483    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.085230    6.546017   14.678192    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488577    9.033537   14.636556    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.550761    6.566336   14.646127    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955976    9.014914   14.635016    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716180    0.007383   16.927917    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.945662    7.392917   17.076339    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853957    0.004856   16.946827    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.126283    7.390012   16.990878    ( 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 18:54:01  -186.058443  -3.11
iter:   2 18:56:36  -188.568902  -2.68  -2.52
iter:   3 18:59:10  -185.785265  -3.06  -2.11
iter:   4 19:01:41  -185.653531  -4.06  -2.83
iter:   5 19:04:13  -185.652346c -4.68  -3.33
iter:   6 19:06:46  -185.649373c -5.37  -3.39
iter:   7 19:09:17  -185.648061c -5.34  -3.52
iter:   8 19:11:48  -185.647736c -5.51  -3.64
iter:   9 19:14:05  -185.647526c -6.14  -3.80
iter:  10 19:16:23  -185.647608c -6.44  -3.87
iter:  11 19:18:39  -185.647377c -6.13  -3.86
iter:  12 19:20:55  -185.647302c -6.49  -4.10c
iter:  13 19:23:13  -185.647273c -6.77  -4.20c
iter:  14 19:25:29  -185.647306c -7.10  -4.24c
iter:  15 19:27:46  -185.647235c -7.08  -4.33c
iter:  16 19:30:00  -185.647238c -7.11  -4.37c
iter:  17 19:32:16  -185.647156c -7.06  -4.23c
iter:  18 19:34:34  -185.647133c -7.50c -4.65c

Converged after 18 iterations.

Dipole moment: (-35.901707, -7.633907, -0.012746) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -342.031936
Potential:      +63.863480
External:        +0.000000
XC:             +98.837068
Entropy (-ST):   -3.560534
Local:           -4.535477
--------------------------
Free energy:   -187.427400
Extrapolated:  -185.647133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46898    1.44715
  0   478     -0.45361    1.38363
  0   479     -0.43939    1.32142
  0   480     -0.42211    1.24192

  1   477     -0.39902    1.13060
  1   478     -0.38111    1.04178
  1   479     -0.37201    0.99628
  1   480     -0.36125    0.94258


Fermi level: -0.37275

No gap

Forces in eV/Ang:
  0 Pd   -0.00813   -0.01645    0.01729
  1 Pd    0.00137    0.00858    0.02434
  2 Pd    0.00338   -0.02133    0.00581
  3 Pd    0.01383   -0.00630   -0.00695
  4 Pd    0.00727   -0.00596   -0.00840
  5 Pd   -0.00571    0.01188    0.00902
  6 Pd   -0.00566   -0.01072   -0.01648
  7 Pd   -0.00552    0.00668    0.00592
  8 Pd    0.00174    0.00526   -0.00882
  9 Pd   -0.01124    0.00146   -0.01584
 10 Pd    0.00232    0.00980   -0.00637
 11 Pd   -0.00408   -0.01299    0.00366
 12 Pd   -0.01095    0.00300    0.04616
 13 Pd   -0.01025    0.00804    0.00032
 14 Au   -0.00587   -0.00301    0.00122
 15 Pd    0.00408    0.01110   -0.02049
 16 Pd   -0.00254    0.01512    0.00019
 17 Au   -0.00318    0.00136   -0.00417
 18 Pd    0.01837    0.02553    0.00928
 19 Pd   -0.00263    0.00002    0.00214
 20 Pd   -0.00272    0.00613   -0.00451
 21 Au   -0.00759   -0.00142    0.00506
 22 Pd    0.00360    0.00786    0.01418
 23 Au   -0.00161    0.00004    0.01780
 24 Pd   -0.00836   -0.00641   -0.00711
 25 Pd   -0.00880    0.00685    0.01128
 26 Au    0.00426    0.00236    0.00463
 27 Pd   -0.00221    0.00904   -0.02565
 28 Pd    0.00287   -0.01043   -0.01183
 29 Au   -0.00162   -0.00865   -0.01274
 30 Pd    0.01220   -0.00918   -0.01633
 31 Pd    0.00163   -0.01239    0.01885
 32 Au    0.00739   -0.00642   -0.00010
 33 Pd   -0.00231   -0.00075    0.00057
 34 Pd    0.00953   -0.00705   -0.02515
 35 Pd   -0.00928   -0.00538    0.02518
 36 Pd    0.00703   -0.00589    0.01262
 37 Pd   -0.00498   -0.00204    0.01499
 38 Pd   -0.01099   -0.01699    0.01274
 39 Pd    0.01577    0.01717    0.00240
 40 Pd   -0.02185   -0.00083    0.00250
 41 Pd   -0.00016    0.00567    0.00442
 42 Pd    0.01483   -0.00313   -0.00370
 43 Pd    0.01365   -0.00523   -0.00392
 44 Pd    0.00683    0.00639    0.01193
 45 Pd    0.00448    0.00853   -0.01508
 46 Pd    0.00329    0.01447    0.00742
 47 Au   -0.00430    0.00439   -0.01442
 48 Pd   -0.00114    0.01144    0.02749
 49 Pd    0.00463   -0.00381   -0.01952
 50 Pd   -0.00567    0.02819    0.00918
 51 Au    0.00521    0.00215   -0.02675
 52 Pd    0.00392    0.00944    0.00354
 53 Pd    0.00996   -0.00568   -0.00695
 54 Au   -0.00958    0.00071    0.00425
 55 Au    0.00479   -0.00689    0.01509
 56 Au   -0.00526   -0.00094   -0.01225
 57 Pd    0.01117    0.01519   -0.00325
 58 Pd    0.00527   -0.00775   -0.01693
 59 Pd   -0.00240   -0.01317   -0.00870
 60 Pd   -0.00614   -0.01609    0.01747
 61 Au   -0.00635   -0.01212   -0.01663
 62 Pd   -0.01297   -0.01476   -0.00719
 63 Pd    0.00161   -0.00554   -0.00944

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    70.668    70.667   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    272.998   272.998   1.1% |
Hamiltonian:                                37.321     0.195   0.0% |
 Atomic:                                     9.561     7.955   0.0% |
  XC Correction:                             1.606     1.606   0.0% |
 Calculate atomic Hamiltonians:             19.845    19.845   0.1% |
 Communicate:                                0.021     0.021   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.112     0.112   0.0% |
 XC 3D grid:                                 7.585     7.585   0.0% |
LCAO initialization:                       256.084     0.370   0.0% |
 LCAO eigensolver:                          10.264     0.005   0.0% |
  Calculate projections:                     0.226     0.226   0.0% |
  DenseAtomicCorrection:                     0.116     0.116   0.0% |
  Distribute overlap matrix:                 0.027     0.027   0.0% |
  Orbital Layouts:                           1.384     1.384   0.0% |
  Potential matrix:                          8.339     8.339   0.0% |
  Sum over cells:                            0.168     0.168   0.0% |
 LCAO to grid:                             243.104   243.104   1.0% |
 Set positions (LCAO WFS):                   2.345     0.560   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.335     1.335   0.0% |
  ST tci:                                    0.364     0.364   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                1.126     1.126   0.0% |
Redistribute:                                0.129     0.129   0.0% |
SCF-cycle:                               23226.749   570.296   2.4% ||
 Davidson:                               20067.128  3634.935  15.2% |-----|
  Apply H:                                1815.422  1779.270   7.4% |--|
   HMM T:                                   36.152    36.152   0.2% |
  Subspace diag:                          3353.427     0.050   0.0% |
   calc_h_matrix:                         2452.517   615.800   2.6% ||
    Apply H:                              1836.717  1790.310   7.5% |--|
     HMM T:                                 46.407    46.407   0.2% |
   diagonalize:                             61.433    61.433   0.3% |
   rotate_psi:                             839.427   839.427   3.5% ||
  calc. matrices:                         7274.683  3635.307  15.2% |-----|
   Apply H:                               3639.376  3565.211  14.9% |-----|
    HMM T:                                  74.165    74.165   0.3% |
  diagonalize:                            2576.196  2576.196  10.7% |---|
  rotate_psi:                             1412.466  1412.466   5.9% |-|
 Density:                                 1617.482     0.010   0.0% |
  Atomic density matrices:                   4.139     4.139   0.0% |
  Mix:                                     595.038   595.038   2.5% ||
  Multipole moments:                         0.186     0.186   0.0% |
  Pseudo density:                         1018.109  1018.100   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              900.337     4.037   0.0% |
  Atomic:                                  274.462   239.401   1.0% |
   XC Correction:                           35.060    35.060   0.1% |
  Calculate atomic Hamiltonians:           456.994   456.994   1.9% ||
  Communicate:                               0.139     0.139   0.0% |
  Poisson:                                   2.154     2.154   0.0% |
  XC 3D grid:                              162.551   162.551   0.7% |
 Orthonormalize:                            71.505     0.004   0.0% |
  calc_s_matrix:                            13.292    13.292   0.1% |
  inverse-cholesky:                          1.256     1.256   0.0% |
  projections:                              39.530    39.530   0.2% |
  rotate_psi_s:                             17.423    17.423   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     102.799   102.799   0.4% |
-------------------------------------------------------------------
Total:                                             23967.874 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 19:35:15 2023
