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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 13:18:40 2023
Arch:   x86_64
Pid:    87689
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: 254.36 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    PAu    PPd    Pd     Pd       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Pd    PPd    APd    Au     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PPd    PPd    PAu    Au                
                                                            
                Pd    PPd    PPd    APd    Pd               
           Au    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Au     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 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    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 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 Au    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 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 Pd    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 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Au     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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    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 Au     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 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 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     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 Au    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 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 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 13:25:58  -239.335023
iter:   2 13:28:28  -222.174251  -1.32  -1.20
iter:   3 13:31:14  -213.991677  -1.32  -1.27
iter:   4 13:33:49  -235.790164  -0.78  -1.33
iter:   5 13:36:25  -200.892184  -1.04  -1.39
iter:   6 13:39:25  -190.780323  -1.92  -1.76
iter:   7 13:42:10  -187.635352  -2.23  -1.81
iter:   8 13:44:43  -186.706428  -2.16  -1.87
iter:   9 13:47:11  -185.757033  -2.26  -1.94
iter:  10 13:49:43  -185.339960  -2.79  -2.06
iter:  11 13:52:12  -185.284704c -3.17  -2.13
iter:  12 13:54:57  -185.192121c -3.26  -2.17
iter:  13 13:57:30  -185.060009c -3.19  -2.23
iter:  14 14:00:04  -185.023284c -3.38  -2.35
iter:  15 14:02:33  -184.942537c -3.57  -2.46
iter:  16 14:05:03  -184.828694c -3.65  -2.49
iter:  17 14:07:34  -184.814766c -3.63  -2.63
iter:  18 14:10:17  -184.757710c -3.92  -2.71
iter:  19 14:12:52  -184.729215c -4.16  -2.83
iter:  20 14:15:32  -184.721278c -4.40  -2.95
iter:  21 14:18:24  -184.723102c -4.89  -3.03
iter:  22 14:21:11  -184.714716c -4.70  -3.03
iter:  23 14:24:03  -184.713956c -4.69  -3.14
iter:  24 14:27:04  -184.719285c -4.92  -3.21
iter:  25 14:29:43  -184.710550c -5.20  -3.21
iter:  26 14:32:21  -184.710783c -5.63  -3.35
iter:  27 14:34:55  -184.712787c -5.45  -3.43
iter:  28 14:37:37  -184.709843c -5.70  -3.41
iter:  29 14:40:16  -184.709772c -6.00  -3.62
iter:  30 14:43:00  -184.710503c -5.73  -3.72
iter:  31 14:45:39  -184.709528c -6.14  -3.75
iter:  32 14:48:20  -184.709679c -6.19  -3.86
iter:  33 14:50:59  -184.709667c -6.37  -4.03c
iter:  34 14:53:36  -184.709608c -6.82  -4.04c
iter:  35 14:56:18  -184.709537c -7.08  -4.11c
iter:  36 14:58:59  -184.709480c -6.90  -4.23c
iter:  37 15:01:39  -184.709281c -6.97  -4.29c
iter:  38 15:04:20  -184.709331c -7.30  -4.31c
iter:  39 15:07:01  -184.709274c -7.74c -4.47c

Converged after 39 iterations.

Dipole moment: (-29.794089, -2.542504, 0.001622) |e|*Ang

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

Kinetic:       -308.331479
Potential:      +40.297409
External:        +0.000000
XC:             +89.288880
Entropy (-ST):   -3.468714
Local:           -4.229727
--------------------------
Free energy:   -186.443631
Extrapolated:  -184.709274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43972    1.44262
  0   476     -0.42543    1.38341
  0   477     -0.41173    1.32348
  0   478     -0.39736    1.25773

  1   475     -0.37739    1.16240
  1   476     -0.35629    1.05827
  1   477     -0.34967    1.02524
  1   478     -0.33159    0.93496


Fermi level: -0.34462

No gap

Forces in eV/Ang:
  0 Pd    0.01980    0.08490   -0.11300
  1 Pd   -0.06494    0.11864    0.08923
  2 Au    0.11724    0.16923   -0.44248
  3 Pd   -0.11391    0.10405    0.05907
  4 Pd   -0.20447    0.13315   -0.09296
  5 Pd   -0.07875    0.02579    0.19377
  6 Pd   -0.07899   -0.00951   -0.08570
  7 Pd    0.06544    0.08575    0.24861
  8 Pd    0.02688   -0.20738   -0.23059
  9 Au   -0.37194   -0.07965   -0.25004
 10 Pd   -0.25756   -0.29672    0.10225
 11 Au    0.24963    0.12842   -0.19100
 12 Pd    0.14894   -0.03712    0.08376
 13 Pd   -0.01481   -0.18036    0.17824
 14 Au   -0.00709    0.14434    0.79993
 15 Pd    0.02961   -0.20718    0.11021
 16 Pd   -0.00172   -0.02368    0.12622
 17 Pd    0.01413   -0.15289   -0.08570
 18 Pd   -0.11578    0.00769    0.08652
 19 Au   -0.13751   -0.14901   -0.44754
 20 Pd    0.02743    0.09030    0.39779
 21 Pd   -0.15009    0.00203    0.05231
 22 Pd    0.15085   -0.11766    0.25526
 23 Pd    0.03104   -0.05849   -0.07922
 24 Pd    0.01236    0.40705   -0.21641
 25 Pd   -0.01578   -0.02019   -0.09664
 26 Pd   -0.06137    0.13564   -0.07072
 27 Pd   -0.00650    0.14154   -0.18406
 28 Pd    0.02551    0.13907   -0.07338
 29 Au   -0.01479   -0.01325    0.40105
 30 Pd   -0.00281    0.00254   -0.07889
 31 Pd   -0.08259    0.13807   -0.04730
 32 Pd   -0.16871   -0.15338   -0.12263
 33 Au   -0.09685    0.32988   -0.64080
 34 Au    0.10717   -0.17563   -1.01328
 35 Pd    0.23748    0.16844   -0.11757
 36 Pd    0.18330    0.02072    0.04854
 37 Au    0.67761    0.22830    0.03628
 38 Pd    0.11827    0.31402   -0.08056
 39 Au   -0.65517    0.03301    0.23830
 40 Au    0.11181   -0.06131    0.41643
 41 Pd    0.24142    0.08149    0.07635
 42 Pd    0.14751   -0.01560   -0.03903
 43 Pd   -0.13970    0.12093   -0.21064
 44 Pd   -0.13944    0.13917    0.08092
 45 Au   -0.01034   -0.00390    0.44730
 46 Pd   -0.00411   -0.00673   -0.07237
 47 Pd   -0.02981    0.02862    0.05897
 48 Pd    0.05171   -0.04091   -0.05869
 49 Pd    0.21318   -0.01616   -0.03825
 50 Pd    0.07927   -0.03762    0.00652
 51 Pd   -0.12964   -0.16088   -0.07968
 52 Au    0.00536   -0.62235    0.20581
 53 Pd    0.05654   -0.13914    0.02475
 54 Pd   -0.18168   -0.03827    0.11168
 55 Au    0.04326   -0.01838    0.01308
 56 Pd    0.16584   -0.03759   -0.06866
 57 Pd   -0.15497   -0.18435    0.25266
 58 Pd   -0.11558    0.08076    0.07174
 59 Pd    0.17095   -0.20327    0.26292
 60 Pd   -0.03552   -0.13603   -0.07801
 61 Pd   -0.07205    0.12801   -0.06920
 62 Pd    0.00298   -0.11002   -0.00335
 63 Pd    0.17051   -0.01665   -0.09525

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704251    0.008490    9.988700    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114543    2.469236   10.008923    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.551525    0.016923    9.955752    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947174    2.467777   10.005907    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356882    3.289811   12.307537    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950690    0.821703   12.336210    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531901    3.275545   12.308262    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127580    0.827699   12.341693    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542489    1.617510   14.610606    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.921371    4.087655   14.608661    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.351574    1.608576   14.643890    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.821057    4.108462   14.614565    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229752    4.911032   16.958874    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794613    2.439336   16.968322    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376621    4.929178   17.030491    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961526    2.436654   16.961518    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539628    4.912376   10.012622    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959978    7.356827    9.991430    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365751    4.915513   10.008652    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.782342    7.357215    9.955246    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217601    8.200271   12.356612    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781085    5.734071   12.322063    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392414    8.179474   12.342358    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961669    5.728019   12.308910    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378565    6.593697   14.612024    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794516    9.008345   14.624001    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208721    6.566556   14.626593    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632973    9.024519   14.615259    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379880    0.013907   16.943160    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.632144    7.370792   16.990603    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539519    0.000254   16.942608    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787835    7.385923   16.945767    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.360458   -0.015338    9.987737    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.786409    2.490360    9.935920    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.875460   -0.017563    9.898672    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.307256    2.474216    9.988243    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.720602    3.278568   12.321686    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.351269    0.841954   12.320460    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.226685    3.307898   12.308776    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.730577    0.822425   12.340662    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.226039    1.632117   14.675308    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657764    4.103769   14.641300    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.717023    1.636688   14.629762    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107066    4.107713   14.612601    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525857    4.928661   16.958590    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.120002    2.456983   16.995228    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.701861    4.914071   16.943261    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.280526    2.460234   16.956395    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220029    4.910653    9.994131    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.654940    7.370501    9.996175    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710199    4.910982   10.000652    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.108073    7.356028    9.992032    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540337    8.129005   12.337414    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126690    5.719954   12.319307    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.034219    8.187413   12.328001    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.637949    5.732030   12.318140    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068971    6.549233   14.626800    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.455655    8.991930   14.658931    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528243    6.561069   14.640839    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975660    8.990037   14.659957    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698720   -0.013603   16.942696    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951360    7.384917   16.943578    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865041   -0.011002   16.950162    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.138088    7.370451   16.940973    ( 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 15:11:02  -192.804527  -1.41
iter:   2 15:13:43  -195.809945  -1.81  -1.90
iter:   3 15:16:22  -188.920586  -2.10  -1.82
iter:   4 15:19:01  -186.113109  -2.67  -2.03
iter:   5 15:21:40  -185.362637  -3.09  -2.29
iter:   6 15:24:19  -185.174935  -3.22  -2.51
iter:   7 15:26:59  -185.101211c -3.37  -2.65
iter:   8 15:29:40  -185.082472c -3.71  -2.79
iter:   9 15:32:18  -185.081261c -4.33  -2.91
iter:  10 15:34:57  -185.072995c -4.64  -2.94
iter:  11 15:37:36  -185.061173c -4.67  -2.99
iter:  12 15:40:16  -185.058534c -4.57  -3.12
iter:  13 15:42:55  -185.058584c -5.01  -3.25
iter:  14 15:45:34  -185.057683c -5.28  -3.29
iter:  15 15:48:14  -185.059980c -5.28  -3.37
iter:  16 15:50:51  -185.059077c -5.34  -3.32
iter:  17 15:53:29  -185.056368c -5.65  -3.39
iter:  18 15:56:08  -185.056049c -5.80  -3.56
iter:  19 15:58:50  -185.055845c -5.70  -3.62
iter:  20 16:01:29  -185.055691c -5.88  -3.68
iter:  21 16:04:08  -185.055597c -5.96  -3.77
iter:  22 16:06:49  -185.055699c -6.11  -3.75
iter:  23 16:09:26  -185.055299c -6.33  -3.82
iter:  24 16:12:07  -185.055276c -6.75  -3.94
iter:  25 16:14:47  -185.055315c -6.68  -3.99
iter:  26 16:17:28  -185.055345c -6.78  -4.04c
iter:  27 16:20:09  -185.055317c -6.93  -4.10c
iter:  28 16:22:49  -185.055449c -6.96  -4.11c
iter:  29 16:25:28  -185.055382c -7.32  -4.12c
iter:  30 16:28:07  -185.055384c -7.46c -4.26c

Converged after 30 iterations.

Dipole moment: (-31.655615, -1.483975, 0.006984) |e|*Ang

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

Kinetic:       -324.951367
Potential:      +54.143205
External:        +0.000000
XC:             +91.678585
Entropy (-ST):   -3.478377
Local:           -4.186619
--------------------------
Free energy:   -186.794572
Extrapolated:  -185.055384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44751    1.44073
  0   476     -0.43144    1.37373
  0   477     -0.42096    1.32780
  0   478     -0.40502    1.25494

  1   475     -0.38670    1.16746
  1   476     -0.36570    1.06399
  1   477     -0.35868    1.02898
  1   478     -0.34169    0.94409


Fermi level: -0.35289

No gap

Forces in eV/Ang:
  0 Pd    0.07201   -0.00938   -0.03043
  1 Pd   -0.02100    0.03484    0.05923
  2 Au   -0.03389   -0.01393   -0.13989
  3 Pd   -0.05783    0.03748    0.04261
  4 Pd   -0.03562    0.02383   -0.05254
  5 Pd   -0.20626    0.02056   -0.10535
  6 Pd   -0.06464   -0.04002   -0.08988
  7 Pd    0.21986   -0.03844   -0.05725
  8 Pd   -0.10414   -0.01648    0.05979
  9 Au    0.06874    0.05217    0.18307
 10 Pd   -0.05164    0.07329    0.14524
 11 Au   -0.15742    0.02212    0.16412
 12 Pd    0.01808   -0.01722    0.01180
 13 Pd   -0.06281    0.00725    0.07927
 14 Au   -0.01977    0.00541    0.19751
 15 Pd   -0.00735   -0.00918    0.00745
 16 Pd   -0.01701   -0.00371    0.05851
 17 Pd   -0.01639   -0.03706   -0.01742
 18 Pd   -0.07103    0.02540    0.01182
 19 Au    0.05010    0.02644   -0.15946
 20 Pd   -0.05567    0.05178   -0.08642
 21 Pd   -0.03058    0.08237   -0.10611
 22 Pd    0.07658    0.00007   -0.08230
 23 Pd    0.03984   -0.07581   -0.01223
 24 Pd   -0.04376   -0.09079    0.07483
 25 Pd    0.03370    0.05954    0.03679
 26 Pd    0.07573    0.09129    0.09227
 27 Pd   -0.01795   -0.09598    0.09633
 28 Pd   -0.01438   -0.00809    0.01510
 29 Au    0.03464    0.03459    0.13632
 30 Pd   -0.00844   -0.01197   -0.10024
 31 Pd   -0.03777    0.05075   -0.05488
 32 Pd    0.02471   -0.01053   -0.03291
 33 Au    0.03069   -0.04817   -0.24795
 34 Au   -0.02889    0.00695   -0.19532
 35 Pd    0.05241    0.04975   -0.06339
 36 Pd    0.10174    0.10601    0.01129
 37 Au   -0.29028   -0.12121   -0.09846
 38 Pd    0.00926   -0.11229   -0.09570
 39 Au    0.26393   -0.01434   -0.16379
 40 Au    0.01703   -0.08678   -0.08243
 41 Pd    0.11008    0.03122    0.03552
 42 Pd    0.14292    0.04359    0.19072
 43 Pd   -0.03479   -0.04603    0.03224
 44 Pd   -0.03011    0.02446   -0.00274
 45 Au    0.02163    0.00560    0.15629
 46 Pd    0.02742    0.01244   -0.03261
 47 Pd    0.04695    0.00620    0.09231
 48 Pd    0.04715    0.05102   -0.05187
 49 Pd   -0.00102   -0.00797    0.02617
 50 Pd    0.04283   -0.01116    0.00486
 51 Pd   -0.03341   -0.05953   -0.00112
 52 Au    0.00314    0.25635   -0.10260
 53 Pd   -0.02671   -0.11337   -0.03339
 54 Pd   -0.03432   -0.05525    0.02205
 55 Au    0.00492    0.04276   -0.02254
 56 Pd   -0.03111    0.03815    0.04607
 57 Pd   -0.00605   -0.05479    0.06267
 58 Pd    0.00862   -0.06652    0.11070
 59 Pd   -0.02134    0.02235    0.00703
 60 Pd    0.00928   -0.01569   -0.03569
 61 Pd   -0.02156   -0.00389    0.01519
 62 Pd    0.00351   -0.08619    0.09551
 63 Pd    0.02997   -0.01343    0.01540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711839    0.008909    9.983811    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111378    2.474661   10.016337    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549990    0.018239    9.934512    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.939504    2.473235   10.011159    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.349997    3.294358   12.300738    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.928603    0.824194   12.328692    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.524106    3.271352   12.297811    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.150827    0.825199   12.339914    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532409    1.612510   14.612932    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.922327    4.091640   14.623119    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.342218    1.611201   14.660196    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.809182    4.112760   14.628060    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233974    4.908696   16.961413    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788034    2.437166   16.979191    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.374511    4.932045   17.063297    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961261    2.432395   16.964044    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537884    4.911621   10.020559    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958551    7.350626    9.988292    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356719    4.918202   10.011236    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.785188    7.357486    9.931950    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212423    8.206950   12.354287    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.775584    5.742418   12.312194    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.402572    8.177588   12.338157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.966191    5.719426   12.306401    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374347    6.591081   14.616096    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797664    9.014030   14.626160    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215378    6.577954   14.634770    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631056    9.017107   14.622022    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378839    0.015329   16.943503    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635403    7.374070   17.010815    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.538622   -0.000914   16.931221    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.782694    7.393267   16.939466    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.360239   -0.018868    9.982443    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.787948    2.490804    9.900582    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.874267   -0.019688    9.862654    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.316367    2.481948    9.979953    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.733821    3.289603   12.323606    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.332867    0.833392   12.311105    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.229522    3.301614   12.297819    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.746680    0.821509   12.327962    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.229557    1.622370   14.673686    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.672760    4.108231   14.646114    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.733823    1.640838   14.648387    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.101307    4.105012   14.612467    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520574    4.933369   16.959616    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.122019    2.457485   17.018200    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704563    4.915218   16.938805    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284786    2.461321   16.966662    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225621    4.915145    9.987951    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.658266    7.369436    9.998201    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715798    4.909251   10.001248    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102614    7.347431    9.990637    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540740    8.144870   12.330367    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124903    5.706272   12.316335    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.027831    8.181221   12.332023    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.639141    5.736050   12.316075    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068499    6.552480   14.630345    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452551    8.983434   14.669322    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527254    6.555653   14.653168    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.976256    8.989023   14.664896    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.699085   -0.017375   16.937839    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948024    7.386584   16.943998    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865442   -0.021472   16.959750    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.143856    7.368828   16.940995    ( 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 16:32:00  -186.916409  -2.18
iter:   2 16:34:40  -187.331829  -2.35  -2.21
iter:   3 16:37:19  -187.135484c -2.62  -2.17
iter:   4 16:39:59  -185.191502  -3.33  -2.17
iter:   5 16:42:37  -185.147596  -4.01  -2.86
iter:   6 16:45:16  -185.133145c -4.27  -2.99
iter:   7 16:47:55  -185.125229c -4.48  -3.09
iter:   8 16:50:34  -185.123196c -4.62  -3.25
iter:   9 16:53:13  -185.122125c -5.13  -3.34
iter:  10 16:55:53  -185.122553c -5.37  -3.43
iter:  11 16:58:32  -185.124931c -5.35  -3.45
iter:  12 17:01:11  -185.121365c -5.53  -3.39
iter:  13 17:03:50  -185.120947c -5.85  -3.70
iter:  14 17:06:28  -185.121074c -6.13  -3.79
iter:  15 17:09:08  -185.120985c -6.39  -3.89
iter:  16 17:11:46  -185.120959c -6.37  -3.94
iter:  17 17:14:25  -185.121497c -6.33  -3.97
iter:  18 17:17:06  -185.120886c -6.53  -3.86
iter:  19 17:19:43  -185.120793c -6.96  -4.13c
iter:  20 17:22:22  -185.120795c -6.78  -4.22c
iter:  21 17:25:02  -185.120726c -7.00  -4.31c
iter:  22 17:27:42  -185.120696c -7.05  -4.39c
iter:  23 17:30:22  -185.120741c -7.41c -4.43c

Converged after 23 iterations.

Dipole moment: (-31.588684, -0.838273, 0.008572) |e|*Ang

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

Kinetic:       -329.651866
Potential:      +57.937477
External:        +0.000000
XC:             +92.629145
Entropy (-ST):   -3.483570
Local:           -4.293710
--------------------------
Free energy:   -186.862526
Extrapolated:  -185.120741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45122    1.43619
  0   476     -0.43600    1.37258
  0   477     -0.42589    1.32822
  0   478     -0.40940    1.25280

  1   475     -0.39014    1.16070
  1   476     -0.37093    1.06596
  1   477     -0.36353    1.02907
  1   478     -0.34552    0.93907


Fermi level: -0.35772

No gap

Forces in eV/Ang:
  0 Pd    0.01927   -0.00715    0.00599
  1 Pd   -0.01596   -0.01633   -0.01652
  2 Au   -0.01464   -0.03539   -0.12533
  3 Pd   -0.00217   -0.00412   -0.02096
  4 Pd    0.06313   -0.08334    0.01586
  5 Pd    0.06663   -0.00579   -0.06338
  6 Pd    0.03073    0.00748    0.07151
  7 Pd   -0.07984   -0.02829   -0.08222
  8 Pd   -0.01802    0.08842    0.09688
  9 Au    0.03048   -0.00330    0.11175
 10 Pd    0.02812    0.04324   -0.04348
 11 Au   -0.02282   -0.00886    0.06622
 12 Pd   -0.01240    0.00023    0.00212
 13 Pd    0.00065    0.01967    0.03569
 14 Au   -0.00983   -0.00253    0.12432
 15 Pd   -0.03896    0.04071    0.03780
 16 Pd   -0.01465    0.01414   -0.01721
 17 Pd   -0.02360    0.02247   -0.00137
 18 Pd   -0.00249    0.00047   -0.05083
 19 Au    0.04766    0.02953   -0.11182
 20 Pd   -0.02664   -0.01487   -0.13985
 21 Pd    0.06410    0.01750   -0.03493
 22 Pd    0.00045    0.04416   -0.09503
 23 Pd   -0.05347    0.03171    0.07153
 24 Pd   -0.01198   -0.10256    0.07712
 25 Pd   -0.01863    0.00426   -0.00522
 26 Pd    0.03472   -0.00548    0.06053
 27 Pd    0.01569   -0.05221    0.06036
 28 Pd   -0.00856   -0.03732    0.06186
 29 Au    0.02585    0.00644    0.10788
 30 Pd   -0.00192   -0.00427   -0.02119
 31 Pd   -0.00816   -0.00719   -0.01732
 32 Pd    0.03791    0.02035    0.00810
 33 Au    0.01530   -0.04363   -0.12897
 34 Au   -0.00861    0.01097   -0.12433
 35 Pd    0.00403   -0.00993   -0.03201
 36 Pd   -0.05608   -0.08336    0.03471
 37 Au   -0.02328   -0.02399   -0.05711
 38 Pd   -0.04132   -0.05812   -0.02254
 39 Au    0.02948    0.02599   -0.10942
 40 Au   -0.00891    0.02877   -0.02781
 41 Pd   -0.07579   -0.02711   -0.01515
 42 Pd    0.00148    0.00970    0.03182
 43 Pd    0.07423   -0.04712    0.08727
 44 Pd    0.00153   -0.03099    0.03511
 45 Au    0.04132    0.01897    0.12739
 46 Pd    0.02431    0.02518    0.02077
 47 Pd   -0.00143   -0.01766    0.05269
 48 Pd    0.01806    0.03220   -0.03800
 49 Pd   -0.03694    0.01082    0.00490
 50 Pd    0.00485    0.00899   -0.04114
 51 Pd    0.00685   -0.00715    0.01844
 52 Au   -0.00865    0.07436   -0.06073
 53 Pd    0.04729    0.06330    0.03314
 54 Pd    0.03577    0.04199    0.00935
 55 Au   -0.07759   -0.00241    0.01835
 56 Pd   -0.03388    0.02436    0.05020
 57 Pd    0.01288    0.02975   -0.04314
 58 Pd    0.01004   -0.03175   -0.05043
 59 Pd   -0.02463    0.03648   -0.07762
 60 Pd    0.00270    0.01947    0.02509
 61 Pd    0.01002   -0.03552    0.06026
 62 Pd   -0.00185   -0.00486    0.08517
 63 Pd   -0.02736   -0.01458    0.07659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717392    0.008592    9.982045    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107811    2.475388   10.017705    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548106    0.015177    9.908278    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935597    2.475420   10.010958    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354087    3.286479   12.299520    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.927578    0.824603   12.318701    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.524397    3.270542   12.302059    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.150619    0.821082   12.330161    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526225    1.620487   14.624810    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.924739    4.092464   14.641654    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.340711    1.616228   14.661870    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.802729    4.114004   14.640833    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234844    4.907606   16.963098    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785387    2.437879   16.988857    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.372404    4.933572   17.095768    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956456    2.434749   16.970277    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535353    4.912959   10.022226    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955111    7.350188    9.986449    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.352212    4.919383   10.006379    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.791604    7.360559    9.906539    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207152    8.208230   12.337865    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.780609    5.747974   12.304116    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.407445    8.181752   12.325868    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961526    5.719614   12.313894    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371213    6.579215   14.626294    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796549    9.016762   14.625928    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222089    6.582520   14.645255    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632199    9.008299   14.631379    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377476    0.011926   16.950975    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.639859    7.376132   17.034272    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.538008   -0.001903   16.923615    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779213    7.395996   16.934546    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364059   -0.018493    9.980729    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.790012    2.487125    9.867262    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873223   -0.020014    9.827876    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.321671    2.484635    9.972073    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.733067    3.283811   12.328921    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.325743    0.828031   12.300405    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.226097    3.293344   12.290213    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.753751    0.824522   12.310371    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.230401    1.621714   14.671545    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.670551    4.107054   14.646539    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.741493    1.643646   14.659679    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107534    4.098642   14.622253    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517971    4.932082   16.964772    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.127915    2.460025   17.045412    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708653    4.918775   16.939241    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286189    2.459702   16.977631    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.230366    4.920766    9.980458    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.656032    7.370273    9.999447    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.719037    4.909490    9.996412    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.100646    7.342309    9.991987    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539855    8.157573   12.320952    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130319    5.707945   12.319364    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.028832    8.183750   12.335337    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.630195    5.737288   12.317580    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.064885    6.556639   14.637686    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452164    8.982823   14.669360    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527554    6.549905   14.652228    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974246    8.992182   14.658498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.699400   -0.017125   16.938622    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947580    7.383452   16.951321    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865389   -0.026825   16.974182    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.143596    7.366282   16.950062    ( 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 17:34:16  -186.269298  -2.42
iter:   2 17:36:57  -186.059967  -2.51  -2.26
iter:   3 17:39:38  -186.362584c -2.96  -2.42
iter:   4 17:42:18  -185.198433  -3.54  -2.27
iter:   5 17:44:59  -185.174271  -4.49  -2.92
iter:   6 17:47:38  -185.164999c -4.32  -3.08
iter:   7 17:50:18  -185.160729c -4.87  -3.22
iter:   8 17:52:59  -185.159070c -4.93  -3.35
iter:   9 17:55:40  -185.158789c -5.56  -3.47
iter:  10 17:58:19  -185.163414c -5.42  -3.52
iter:  11 18:00:59  -185.159123c -5.45  -3.38
iter:  12 18:03:38  -185.158518c -5.80  -3.61
iter:  13 18:06:19  -185.158352c -6.07  -3.86
iter:  14 18:09:01  -185.158216c -6.57  -3.90
iter:  15 18:11:42  -185.158211c -6.71  -3.97
iter:  16 18:14:21  -185.158395c -6.51  -4.01c
iter:  17 18:16:55  -185.157898c -6.56  -3.92
iter:  18 18:19:14  -185.157904c -6.74  -4.12c
iter:  19 18:21:32  -185.157836c -7.12  -4.27c
iter:  20 18:23:52  -185.157768c -7.00  -4.34c
iter:  21 18:26:31  -185.157788c -7.16  -4.43c
iter:  22 18:29:14  -185.157815c -7.41c -4.54c

Converged after 22 iterations.

Dipole moment: (-30.662883, -0.239814, 0.009363) |e|*Ang

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

Kinetic:       -336.345932
Potential:      +63.435294
External:        +0.000000
XC:             +93.819083
Entropy (-ST):   -3.479968
Local:           -4.326277
--------------------------
Free energy:   -186.897800
Extrapolated:  -185.157815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45542    1.43292
  0   476     -0.44234    1.37833
  0   477     -0.43041    1.32611
  0   478     -0.41416    1.25166

  1   475     -0.39311    1.15080
  1   476     -0.37488    1.06072
  1   477     -0.36780    1.02540
  1   478     -0.34918    0.93243


Fermi level: -0.36272

No gap

Forces in eV/Ang:
  0 Pd   -0.03064   -0.00768   -0.03307
  1 Pd    0.00969   -0.02580   -0.02143
  2 Au    0.02654    0.00850   -0.07474
  3 Pd    0.02128   -0.02031   -0.02809
  4 Pd    0.06220   -0.01292    0.01730
  5 Pd    0.06644   -0.03595    0.00922
  6 Pd    0.05308    0.01003    0.10029
  7 Pd   -0.07788    0.00374   -0.02319
  8 Pd    0.04155    0.02691    0.01107
  9 Au    0.04836   -0.01883    0.01920
 10 Pd    0.03960   -0.03170   -0.06932
 11 Au    0.03021   -0.00217   -0.01581
 12 Pd   -0.00734    0.00983    0.01898
 13 Pd    0.01722    0.00213    0.00610
 14 Au    0.00722   -0.01463    0.07997
 15 Pd    0.00349    0.02253    0.06304
 16 Pd    0.00107    0.00727   -0.01362
 17 Pd    0.00703    0.03227    0.00231
 18 Pd    0.03497   -0.00720   -0.01083
 19 Au   -0.01640   -0.01160   -0.07108
 20 Pd    0.01447   -0.00082   -0.06059
 21 Pd    0.00658   -0.02891    0.01553
 22 Pd   -0.03292   -0.02624   -0.03312
 23 Pd    0.00699    0.03316    0.05528
 24 Pd    0.01607   -0.01366    0.00622
 25 Pd   -0.02794   -0.03516   -0.07074
 26 Pd   -0.01611   -0.02840    0.00794
 27 Pd   -0.00304    0.03473   -0.01961
 28 Pd    0.00838   -0.00396    0.03650
 29 Au   -0.01003   -0.01756    0.07462
 30 Pd    0.00036   -0.00174    0.02850
 31 Pd    0.01598   -0.03070    0.01539
 32 Pd    0.00990    0.01005   -0.01433
 33 Au    0.00610    0.01137   -0.05313
 34 Au    0.01797    0.00555   -0.07718
 35 Pd   -0.03069   -0.02673   -0.01805
 36 Pd   -0.07590   -0.04822    0.02952
 37 Au    0.04092    0.02795   -0.02028
 38 Pd   -0.05461    0.00530   -0.01468
 39 Au   -0.02720    0.02308   -0.04220
 40 Au   -0.01889    0.03204    0.02583
 41 Pd   -0.08106   -0.03795   -0.01497
 42 Pd   -0.06683   -0.00919   -0.02100
 43 Pd    0.01942   -0.00210    0.06264
 44 Pd    0.01694   -0.01180    0.06837
 45 Au   -0.01407    0.00375    0.09060
 46 Pd   -0.00523   -0.00265    0.03184
 47 Pd   -0.01160   -0.01128    0.00983
 48 Pd   -0.01318   -0.01597   -0.02306
 49 Pd   -0.00557    0.01619   -0.00689
 50 Pd   -0.02362    0.01380    0.01415
 51 Pd    0.01011    0.03260    0.01136
 52 Au    0.00104   -0.00331   -0.02736
 53 Pd   -0.03289    0.05791    0.05622
 54 Pd    0.01682    0.03504    0.00569
 55 Au    0.01406   -0.03452    0.02402
 56 Pd   -0.00629   -0.02619    0.02388
 57 Pd    0.03310    0.06485   -0.03356
 58 Pd   -0.00887    0.04139   -0.04150
 59 Pd   -0.00717   -0.00730   -0.03884
 60 Pd   -0.01226    0.02503    0.02843
 61 Pd   -0.00108   -0.01561    0.02389
 62 Pd   -0.00464    0.02949    0.01125
 63 Pd   -0.01011   -0.00218    0.04625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716852    0.007373    9.975615    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107348    2.473317   10.017085    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.550648    0.015567    9.884696    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935438    2.474585   10.008361    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362436    3.283475   12.299788    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.930311    0.820310   12.314536    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529850    3.270506   12.314571    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.146278    0.819523   12.323064    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527302    1.625513   14.630926    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.933291    4.091365   14.654470    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.343616    1.614525   14.657156    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.801159    4.115082   14.646629    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235018    4.908066   16.966866    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785147    2.438090   16.995379    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.372211    4.932508   17.124625    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955435    2.437756   16.981546    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534263    4.914196   10.022883    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954669    7.353095    9.985482    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353422    4.919483   10.004047    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.792231    7.360164    9.883112    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206103    8.210287   12.323099    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781645    5.747940   12.300972    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.406897    8.178894   12.315903    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962458    5.721936   12.323295    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371319    6.572309   14.631731    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793229    9.014284   14.616654    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223824    6.582921   14.651953    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631541    9.008225   14.633645    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377915    0.010541   16.958542    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.640711    7.375231   17.056815    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.537621   -0.002785   16.922248    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779114    7.394336   16.933539    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366820   -0.017711    9.976870    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.792113    2.487178    9.840912    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.874911   -0.019613    9.798210    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.321086    2.483583    9.965017    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.725651    3.278539   12.335110    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.322739    0.827477   12.291611    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217981    3.289252   12.282852    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.757959    0.828325   12.295107    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.228791    1.623299   14.673310    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.662400    4.102498   14.645818    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.738916    1.644409   14.665540    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110640    4.095480   14.634315    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518328    4.931165   16.976098    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.128232    2.461443   17.072029    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709895    4.919774   16.942701    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286268    2.457905   16.985107    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231419    4.921526    9.973315    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.655174    7.372525    9.999502    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718125    4.911074    9.997194    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.100146    7.343222    9.993726    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539857    8.166655   12.311882    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126572    5.712852   12.327280    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029960    8.187685   12.338074    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.629889    5.733975   12.320782    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062495    6.555155   14.644366    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.456126    8.989681   14.667204    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.526311    6.552363   14.649589    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.972498    8.992145   14.652109    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697928   -0.014359   16.941590    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946449    7.380585   16.957071    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864830   -0.027073   16.982773    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.143469    7.364792   16.959416    ( 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 18:32:43  -186.047249  -2.60
iter:   2 18:35:09  -188.696248  -2.48  -2.34
iter:   3 18:37:36  -185.701784  -2.78  -2.09
iter:   4 18:40:03  -185.213186  -3.70  -2.52
iter:   5 18:42:28  -185.191660  -4.37  -2.99
iter:   6 18:45:04  -185.184321c -4.67  -3.14
iter:   7 18:47:38  -185.182628c -4.68  -3.26
iter:   8 18:50:01  -185.179022c -5.02  -3.35
iter:   9 18:52:22  -185.178692c -5.77  -3.53
iter:  10 18:54:42  -185.178791c -5.78  -3.60
iter:  11 18:56:57  -185.178429c -5.59  -3.67
iter:  12 18:59:24  -185.178497c -6.21  -3.86
iter:  13 19:01:47  -185.178044c -6.50  -3.92
iter:  14 19:04:07  -185.177636c -6.12  -4.07c
iter:  15 19:06:29  -185.177664c -6.75  -4.23c
iter:  16 19:08:52  -185.177502c -6.79  -4.32c
iter:  17 19:11:13  -185.177502c -7.32  -4.50c
iter:  18 19:13:36  -185.177532c -7.38  -4.54c
iter:  19 19:16:12  -185.177511c -7.71c -4.55c

Converged after 19 iterations.

Dipole moment: (-30.175633, -0.208442, 0.010727) |e|*Ang

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

Kinetic:       -343.009602
Potential:      +68.932486
External:        +0.000000
XC:             +94.958255
Entropy (-ST):   -3.472990
Local:           -4.322155
--------------------------
Free energy:   -186.914006
Extrapolated:  -185.177511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45973    1.43009
  0   476     -0.44941    1.38711
  0   477     -0.43502    1.32432
  0   478     -0.41875    1.24971

  1   475     -0.39678    1.14424
  1   476     -0.37929    1.05774
  1   477     -0.37164    1.01957
  1   478     -0.35381    0.93052


Fermi level: -0.36773

No gap

Forces in eV/Ang:
  0 Pd   -0.02167   -0.00404   -0.04033
  1 Pd    0.02138    0.00036    0.01408
  2 Au    0.01386    0.01899   -0.01126
  3 Pd    0.02424   -0.00410    0.00532
  4 Pd    0.00596    0.01907   -0.00839
  5 Pd    0.02286   -0.01277    0.01415
  6 Pd    0.02034    0.02118    0.03916
  7 Pd   -0.02623    0.02291    0.00572
  8 Pd    0.02069   -0.01846   -0.01221
  9 Au    0.01218   -0.00104   -0.00016
 10 Pd    0.02394   -0.04402   -0.03390
 11 Au    0.04016   -0.00143   -0.02355
 12 Pd   -0.00555    0.00190    0.02028
 13 Pd    0.01416   -0.00331   -0.01605
 14 Au    0.01873   -0.01048    0.02131
 15 Pd    0.02317   -0.01048    0.03049
 16 Pd    0.00802   -0.00354    0.03354
 17 Pd    0.01489    0.00068   -0.00362
 18 Pd    0.02076   -0.00730    0.01931
 19 Au   -0.02452   -0.01741   -0.01393
 20 Pd    0.01739   -0.02173   -0.00918
 21 Pd    0.00964   -0.01296    0.01660
 22 Pd   -0.02218   -0.03830   -0.00542
 23 Pd   -0.00232    0.00642    0.00361
 24 Pd    0.01774    0.03928   -0.01050
 25 Pd   -0.01414   -0.02238   -0.05183
 26 Pd   -0.01204   -0.01007   -0.03686
 27 Pd   -0.01027    0.02372   -0.02464
 28 Pd    0.00724    0.00834   -0.00873
 29 Au   -0.01466   -0.00712    0.00634
 30 Pd   -0.00947    0.00183    0.01836
 31 Pd    0.01069   -0.01645    0.01551
 32 Pd   -0.00264    0.00644   -0.02702
 33 Au   -0.01192    0.02297   -0.00315
 34 Au    0.01388    0.00393   -0.03212
 35 Pd   -0.02270   -0.01389   -0.00621
 36 Pd   -0.01308   -0.00655    0.00168
 37 Au    0.05144    0.03172    0.00778
 38 Pd   -0.02345    0.04164   -0.01218
 39 Au   -0.03613    0.00874   -0.01116
 40 Au   -0.01173    0.01541    0.01477
 41 Pd   -0.03358   -0.01745    0.00367
 42 Pd   -0.03918   -0.02133   -0.03239
 43 Pd   -0.00565    0.01023    0.02674
 44 Pd    0.02090    0.00442    0.03736
 45 Au   -0.02435   -0.01518    0.01810
 46 Pd   -0.02512   -0.02132    0.02512
 47 Pd   -0.01526    0.00263   -0.01105
 48 Pd   -0.01454   -0.01736    0.00517
 49 Pd    0.00681    0.00066   -0.00245
 50 Pd   -0.01578   -0.00127    0.04098
 51 Pd    0.00965    0.02938    0.00231
 52 Au   -0.00405   -0.04983   -0.00319
 53 Pd   -0.01436    0.00965    0.02865
 54 Pd    0.00268    0.00654    0.00840
 55 Au   -0.00038   -0.01049    0.00905
 56 Pd   -0.00472   -0.00543    0.02437
 57 Pd    0.00994    0.02389   -0.00961
 58 Pd   -0.01023    0.03655   -0.00529
 59 Pd    0.01262   -0.01959    0.00289
 60 Pd   -0.00675   -0.00078   -0.00322
 61 Pd    0.00235    0.00719   -0.01726
 62 Pd    0.00077    0.02722   -0.03438
 63 Pd   -0.00442    0.01537   -0.00643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715046    0.006569    9.970006    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109554    2.473257   10.019049    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552024    0.017300    9.878793    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937852    2.474262   10.008903    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364367    3.284762   12.298535    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.932178    0.818492   12.314122    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532575    3.272776   12.320418    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.143849    0.821447   12.321577    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528735    1.624642   14.631710    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.936684    4.091623   14.658619    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.346726    1.610344   14.653453    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.804046    4.115050   14.646627    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234321    4.908201   16.969744    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786272    2.438077   16.995055    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.374170    4.931096   17.132558    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957638    2.437222   16.986667    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534819    4.914011   10.027278    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956015    7.353420    9.984826    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.355418    4.918846   10.005686    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.790368    7.358661    9.876868    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207296    8.208123   12.318157    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783384    5.747315   12.301314    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.404803    8.174546   12.312442    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962041    5.722595   12.325279    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372933    6.574283   14.632579    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791339    9.011960   14.609887    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223627    6.582453   14.649645    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630248    9.009570   14.632502    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378591    0.010877   16.959015    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.639622    7.374683   17.061833    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.536347   -0.002802   16.923232    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780003    7.392519   16.934654    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367471   -0.016664    9.973107    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.791361    2.488877    9.834804    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.876328   -0.018832    9.789027    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.318697    2.482077    9.962762    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.723639    3.277340   12.336326    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.325416    0.829770   12.290217    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213997    3.292093   12.279634    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.757052    0.829855   12.289578    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.227233    1.624845   14.673988    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657683    4.099934   14.646320    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.735206    1.642417   14.664276    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110785    4.095439   14.639974    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520693    4.931437   16.981947    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.125969    2.459998   17.079205    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707491    4.917680   16.946006    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284864    2.457911   16.985835    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.230359    4.920335    9.972436    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.655406    7.372861    9.999524    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716543    4.911078   10.001810    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.101097    7.346309    9.994391    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539303    8.164933   12.308977    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124730    5.714170   12.331492    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.030546    8.188794   12.339582    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.629008    5.732784   12.322149    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060976    6.554994   14.648908    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457847    8.993096   14.665834    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.525210    6.556006   14.649151    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.973316    8.990476   14.650977    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697112   -0.014069   16.941452    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946575    7.380711   16.956331    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864884   -0.024599   16.981196    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.142820    7.366240   16.960500    ( 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 19:19:34  -185.275162  -3.36
iter:   2 19:21:57  -185.340909  -3.53  -2.84
iter:   3 19:24:20  -185.343537c -3.83  -2.75
iter:   4 19:26:43  -185.186431c -4.46  -2.71
iter:   5 19:29:05  -185.185643c -5.29  -3.52
iter:   6 19:31:25  -185.184527c -5.48  -3.60
iter:   7 19:33:44  -185.184186c -5.65  -3.73
iter:   8 19:36:24  -185.183954c -6.00  -3.87
iter:   9 19:38:47  -185.183847c -6.48  -3.96
iter:  10 19:41:10  -185.184010c -6.31  -4.05c
iter:  11 19:43:32  -185.184364c -6.45  -4.06c
iter:  12 19:45:47  -185.183829c -6.71  -3.98
iter:  13 19:48:08  -185.183901c -7.19  -4.35c
iter:  14 19:50:27  -185.183842c -7.40  -4.41c
iter:  15 19:52:47  -185.183788c -7.43c -4.50c

Converged after 15 iterations.

Dipole moment: (-30.198327, -0.460796, 0.010656) |e|*Ang

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

Kinetic:       -344.754559
Potential:      +70.407485
External:        +0.000000
XC:             +95.241094
Entropy (-ST):   -3.470205
Local:           -4.342705
--------------------------
Free energy:   -186.918891
Extrapolated:  -185.183788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46052    1.42827
  0   476     -0.45175    1.39181
  0   477     -0.43621    1.32407
  0   478     -0.42008    1.25015

  1   475     -0.39780    1.14319
  1   476     -0.38071    1.05865
  1   477     -0.37250    1.01764
  1   478     -0.35515    0.93100


Fermi level: -0.36897

No gap

Forces in eV/Ang:
  0 Pd    0.00084   -0.00204   -0.01967
  1 Pd    0.01646    0.01156    0.01679
  2 Au   -0.00694    0.00442    0.01786
  3 Pd    0.00673    0.00428    0.00705
  4 Pd   -0.01024    0.01220    0.00885
  5 Pd   -0.01091   -0.00353    0.00223
  6 Pd   -0.00030    0.00475    0.02658
  7 Pd    0.01273    0.00078   -0.00175
  8 Pd    0.00042   -0.00909    0.00313
  9 Au    0.00110    0.00166    0.00985
 10 Pd   -0.00385   -0.00784   -0.00924
 11 Au   -0.00154    0.00857   -0.00737
 12 Pd   -0.00837    0.00932    0.01153
 13 Pd    0.00005   -0.00246   -0.00887
 14 Au    0.01113    0.00008   -0.00582
 15 Pd    0.00672   -0.01399    0.00304
 16 Pd   -0.00434   -0.00439    0.02425
 17 Pd    0.00153   -0.00645   -0.01186
 18 Pd    0.00301   -0.00267    0.00821
 19 Au   -0.00124    0.00209    0.00517
 20 Pd    0.00015    0.00441   -0.01324
 21 Pd   -0.00822    0.00537    0.00756
 22 Pd   -0.00548   -0.00528   -0.01472
 23 Pd    0.00162   -0.00548    0.00878
 24 Pd    0.01162    0.01024    0.00042
 25 Pd    0.00891   -0.00274   -0.01393
 26 Pd   -0.00300    0.00584   -0.00348
 27 Pd   -0.01586    0.00205   -0.00223
 28 Pd   -0.00343   -0.00110   -0.01231
 29 Au   -0.00974    0.00484   -0.02196
 30 Pd   -0.00953   -0.00080   -0.00344
 31 Pd    0.00657   -0.00410    0.00125
 32 Pd    0.00236    0.00296   -0.02232
 33 Au   -0.00508    0.00433   -0.00150
 34 Au    0.00178    0.00636   -0.00456
 35 Pd   -0.01112   -0.00505   -0.00418
 36 Pd    0.01060    0.01638    0.00702
 37 Au    0.00226   -0.00240    0.00109
 38 Pd   -0.00327    0.00280   -0.01109
 39 Au    0.00673   -0.00427   -0.01104
 40 Au    0.00038   -0.00842   -0.02180
 41 Pd    0.01651    0.00396    0.01055
 42 Pd    0.00175   -0.00513   -0.00788
 43 Pd   -0.00782    0.00446    0.02454
 44 Pd    0.00787    0.00193    0.00939
 45 Au   -0.00498   -0.01160   -0.02200
 46 Pd   -0.00726   -0.01059    0.00996
 47 Pd   -0.00427   -0.00290   -0.00814
 48 Pd   -0.00435   -0.00490   -0.00339
 49 Pd    0.00228   -0.00249    0.00043
 50 Pd    0.00456   -0.00127    0.02895
 51 Pd    0.00421    0.00718   -0.00475
 52 Au   -0.00138   -0.00280    0.00335
 53 Pd   -0.01745   -0.00631    0.02243
 54 Pd    0.00015   -0.00700    0.00289
 55 Au    0.02099    0.00422    0.00760
 56 Pd   -0.00419   -0.00499    0.02162
 57 Pd    0.00209   -0.00410   -0.01125
 58 Pd   -0.01016    0.00021    0.01904
 59 Pd   -0.00011   -0.00338   -0.00543
 60 Pd    0.00351   -0.00845   -0.01213
 61 Pd    0.00320    0.00118   -0.01358
 62 Pd    0.00352    0.00851   -0.02295
 63 Pd   -0.00522    0.00912   -0.01351

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    63.187    63.187   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    254.814   254.814   1.1% |
Hamiltonian:                                31.308     0.180   0.0% |
 Atomic:                                     3.723     1.842   0.0% |
  XC Correction:                             1.882     1.882   0.0% |
 Calculate atomic Hamiltonians:             20.858    20.858   0.1% |
 Communicate:                                0.021     0.021   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 6.448     6.448   0.0% |
LCAO initialization:                       267.013     0.412   0.0% |
 LCAO eigensolver:                          10.314     0.010   0.0% |
  Calculate projections:                     0.177     0.177   0.0% |
  DenseAtomicCorrection:                     0.170     0.170   0.0% |
  Distribute overlap matrix:                 0.046     0.046   0.0% |
  Orbital Layouts:                           2.037     2.037   0.0% |
  Potential matrix:                          7.736     7.736   0.0% |
  Sum over cells:                            0.138     0.138   0.0% |
 LCAO to grid:                             253.934   253.934   1.1% |
 Set positions (LCAO WFS):                   2.353     0.525   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.366     1.366   0.0% |
  ST tci:                                    0.368     0.368   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                1.172     1.172   0.0% |
Redistribute:                                0.077     0.077   0.0% |
SCF-cycle:                               22981.510   384.183   1.6% ||
 Davidson:                               20277.475  3919.199  16.5% |------|
  Apply H:                                1802.615  1769.364   7.5% |--|
   HMM T:                                   33.252    33.252   0.1% |
  Subspace diag:                          3335.051     0.051   0.0% |
   calc_h_matrix:                         2352.782   543.829   2.3% ||
    Apply H:                              1808.953  1774.301   7.5% |--|
     HMM T:                                 34.652    34.652   0.1% |
   diagonalize:                            139.738   139.738   0.6% |
   rotate_psi:                             842.481   842.481   3.6% ||
  calc. matrices:                         7373.990  3752.782  15.8% |-----|
   Apply H:                               3621.208  3554.890  15.0% |-----|
    HMM T:                                  66.318    66.318   0.3% |
  diagonalize:                            2330.427  2330.427   9.8% |---|
  rotate_psi:                             1516.192  1516.192   6.4% |--|
 Density:                                 1517.100     0.011   0.0% |
  Atomic density matrices:                   4.490     4.490   0.0% |
  Mix:                                     585.285   585.285   2.5% ||
  Multipole moments:                         0.192     0.192   0.0% |
  Pseudo density:                          927.122   927.113   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              734.359     3.592   0.0% |
  Atomic:                                  110.352    66.554   0.3% |
   XC Correction:                           43.798    43.798   0.2% |
  Calculate atomic Hamiltonians:           468.297   468.297   2.0% ||
  Communicate:                               0.558     0.558   0.0% |
  Poisson:                                   1.835     1.835   0.0% |
  XC 3D grid:                              149.725   149.725   0.6% |
 Orthonormalize:                            68.394     0.004   0.0% |
  calc_s_matrix:                            11.617    11.617   0.0% |
  inverse-cholesky:                          1.992     1.992   0.0% |
  projections:                              37.897    37.897   0.2% |
  rotate_psi_s:                             16.885    16.885   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      88.063    88.063   0.4% |
-------------------------------------------------------------------
Total:                                             23687.147 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 19:53:27 2023
