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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 12:56:11 2023
Arch:   x86_64
Pid:    69842
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 253.49 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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     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 Au     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 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 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 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     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 13:05:24  -238.141849
iter:   2 13:08:14  -224.355755  -1.30  -1.20
iter:   3 13:11:18  -240.575434  -1.37  -1.26
iter:   4 13:14:14  -208.184900  -1.25  -1.23
iter:   5 13:17:03  -199.078537  -0.72  -1.38
iter:   6 13:20:01  -191.013596  -1.85  -1.72
iter:   7 13:22:56  -187.870536  -2.26  -1.78
iter:   8 13:25:47  -185.556948  -2.13  -1.85
iter:   9 13:28:52  -186.840411  -2.29  -1.96
iter:  10 13:31:39  -184.981480  -2.40  -2.00
iter:  11 13:34:30  -184.652212  -3.19  -2.13
iter:  12 13:37:30  -184.458254  -3.31  -2.16
iter:  13 13:40:21  -184.226290c -2.98  -2.23
iter:  14 13:43:16  -184.148422c -3.07  -2.36
iter:  15 13:46:22  -184.215480c -3.32  -2.49
iter:  16 13:49:18  -184.041179c -3.59  -2.54
iter:  17 13:52:21  -184.015527c -3.73  -2.73
iter:  18 13:55:18  -184.000723c -4.19  -2.89
iter:  19 13:58:25  -183.997297c -4.56  -3.02
iter:  20 14:01:24  -183.990247c -4.48  -3.06
iter:  21 14:04:21  -183.993080c -4.70  -3.22
iter:  22 14:07:30  -183.989643c -5.22  -3.26
iter:  23 14:10:28  -183.989308c -5.41  -3.28
iter:  24 14:13:33  -183.988644c -5.60  -3.42
iter:  25 14:16:27  -183.990070c -5.48  -3.53
iter:  26 14:19:32  -183.988816c -5.96  -3.61
iter:  27 14:22:30  -183.989557c -6.06  -3.75
iter:  28 14:25:22  -183.988732c -5.86  -3.79
iter:  29 14:28:24  -183.989571c -6.36  -3.76
iter:  30 14:31:18  -183.989182c -6.58  -3.90
iter:  31 14:34:12  -183.989228c -6.67  -4.05c
iter:  32 14:37:16  -183.988884c -6.72  -4.14c
iter:  33 14:40:06  -183.989013c -7.12  -4.18c
iter:  34 14:43:34  -183.988697c -6.93  -4.30c
iter:  35 14:46:24  -183.989252c -7.10  -4.30c
iter:  36 14:49:24  -183.988742c -7.13  -4.26c
iter:  37 14:52:49  -183.988725c -7.76c -4.50c

Converged after 37 iterations.

Dipole moment: (-34.215335, -0.160909, -0.023113) |e|*Ang

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

Kinetic:       -293.693001
Potential:      +27.160903
External:        +0.000000
XC:             +88.549356
Entropy (-ST):   -3.454898
Local:           -4.278534
--------------------------
Free energy:   -185.716174
Extrapolated:  -183.988725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.42520    1.42015
  0   476     -0.41208    1.36469
  0   477     -0.40533    1.33504
  0   478     -0.39867    1.30519

  1   475     -0.37125    1.17627
  1   476     -0.34982    1.07084
  1   477     -0.33077    0.97572
  1   478     -0.31220    0.88338


Fermi level: -0.33563

No gap

Forces in eV/Ang:
  0 Au    0.00678   -0.00947   -0.45004
  1 Pd    0.07259    0.00700   -0.17741
  2 Pd    0.16501   -0.02570    0.05973
  3 Pd    0.07367   -0.07023   -0.03932
  4 Pd    0.16611   -0.09300   -0.25245
  5 Pd    0.10070   -0.17210    0.04066
  6 Au    0.26252   -0.13780   -0.44740
  7 Pd    0.18833   -0.30630    0.02442
  8 Pd    0.18357   -0.42460    0.11881
  9 Au   -0.05422   -0.00344   -0.03667
 10 Pd   -0.12838   -0.40877   -0.25903
 11 Au    0.16036    0.10567   -0.45285
 12 Pd    0.04740    0.20529    0.26093
 13 Au   -0.00198   -0.16725    0.67313
 14 Au   -0.10290    0.32401    0.80138
 15 Pd   -0.20677   -0.22772    0.09742
 16 Pd    0.03720    0.10357   -0.04904
 17 Pd   -0.08003   -0.11436    0.08434
 18 Pd    0.01950    0.01692    0.11028
 19 Pd    0.07597   -0.09503    0.09138
 20 Pd    0.00522   -0.00115    0.07822
 21 Pd    0.00495    0.11279   -0.13053
 22 Pd    0.00191   -0.15341    0.16874
 23 Pd    0.08963    0.27403   -0.13286
 24 Pd    0.00328    0.43339   -0.22847
 25 Pd    0.09208   -0.15465   -0.07936
 26 Pd   -0.18228    0.34601   -0.12450
 27 Pd   -0.12418    0.15831   -0.11394
 28 Pd   -0.29087    0.02143   -0.03759
 29 Pd   -0.29754    0.17120    0.07795
 30 Pd    0.04378   -0.02820   -0.13288
 31 Pd    0.07959    0.13365   -0.09273
 32 Pd   -0.00048    0.01561    0.10192
 33 Pd    0.00141   -0.02133    0.09726
 34 Pd   -0.16083   -0.00433    0.08607
 35 Pd   -0.14349    0.05797   -0.05173
 36 Au   -0.24606    0.00811   -0.61070
 37 Pd   -0.27997   -0.15258    0.02260
 38 Pd   -0.18897   -0.08531   -0.30718
 39 Pd   -0.00337   -0.01635    0.03907
 40 Pd   -0.06905   -0.25709   -0.34984
 41 Au   -0.51288   -0.00693   -0.02870
 42 Au    0.00893   -0.58485    0.18929
 43 Au    0.40827    0.01984    0.17479
 44 Pd    0.08335   -0.02747    0.24954
 45 Pd    0.15333   -0.17754    0.19891
 46 Au   -0.10657   -0.14961    1.02144
 47 Pd    0.05037   -0.06072    0.24844
 48 Pd   -0.03987   -0.00055    0.10562
 49 Pd    0.00884    0.02783    0.11257
 50 Pd   -0.01662    0.12158   -0.03055
 51 Pd   -0.00312    0.02110    0.11239
 52 Pd    0.00718   -0.00731    0.07953
 53 Pd    0.07565    0.38084   -0.27292
 54 Pd   -0.00661    0.09596   -0.11527
 55 Pd   -0.16340    0.22182   -0.28058
 56 Au   -0.16730    0.53956   -0.45571
 57 Pd   -0.02260    0.16963   -0.42175
 58 Pd    0.28124    0.25839   -0.26762
 59 Pd    0.05197   -0.19607   -0.25970
 60 Pd    0.14231   -0.09657    0.00612
 61 Pd    0.13789    0.01545   -0.02323
 62 Au    0.17126   -0.01337    0.46820
 63 Au    0.12786    0.08456    0.65305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.702950   -0.000947    9.954996    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128296    2.458072    9.982259    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556302   -0.002570   10.005973    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965932    2.450349    9.996068    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.393940    3.267196   12.291588    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968635    0.801914   12.320898    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.566052    3.262716   12.272093    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139869    0.788494   12.319275    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558157    1.595788   14.645546    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.953143    4.095276   14.629998    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364491    1.597371   14.607762    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.812130    4.106187   14.588381    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219598    4.935273   16.976591    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795896    2.440647   17.017811    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367039    4.947145   17.030636    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937888    2.434600   16.960240    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543521    4.925102    9.995096    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950562    7.360680   10.008434    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379280    4.916436   10.011028    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803690    7.362613   10.009138    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215380    8.191126   12.324654    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796589    5.745147   12.303780    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377521    8.175899   12.333706    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967528    5.761271   12.303547    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377658    6.596331   14.610819    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.805302    8.994899   14.625729    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196630    6.587594   14.621215    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621205    9.026195   14.622271    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.348242    0.002143   16.946739    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.603868    7.389236   16.958293    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544179   -0.002820   16.937210    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804052    7.385481   16.941225    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377282    0.001561   10.010192    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796235    2.455239   10.009726    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.848660   -0.000433   10.008607    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269158    2.463169    9.994827    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.677665    3.277307   12.255762    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.255510    0.803866   12.319093    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.195961    3.267965   12.286115    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795757    0.817489   12.320740    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207953    1.612539   14.598681    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.582335    4.094927   14.630795    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.703165    1.579763   14.652594    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.161863    4.097605   14.651144    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.548136    4.911997   16.975451    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.136370    2.439618   16.970388    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.691614    4.899783   17.052642    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288544    2.451300   16.975342    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210871    4.914689   10.010562    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634507    7.374899   10.011257    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700609    4.926902    9.996945    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120724    7.374226   10.011239    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540519    8.190509   12.324785    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128601    5.771952   12.289541    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051726    8.200836   12.305305    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.617283    5.756050   12.288775    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.035657    6.606949   14.588094    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468892    9.027327   14.591491    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.567925    6.578831   14.606903    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963762    8.990757   14.607695    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716503   -0.009657   16.951110    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972354    7.373661   16.948175    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.881869   -0.001337   16.997317    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.133822    7.380572   17.015802    ( 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 14:59:41  -213.845419  -1.13
iter:   2 15:02:55  -273.898832  -0.90  -1.58
iter:   3 15:05:54  -191.420507  -1.57  -1.36
iter:   4 15:08:48  -186.259353  -2.05  -1.97
iter:   5 15:11:55  -185.418126  -2.74  -2.17
iter:   6 15:14:51  -185.231791  -2.77  -2.26
iter:   7 15:17:46  -184.720358  -3.29  -2.28
iter:   8 15:20:53  -184.501879  -3.14  -2.46
iter:   9 15:23:50  -184.474619c -3.71  -2.72
iter:  10 15:26:48  -184.468762c -4.19  -2.83
iter:  11 15:29:56  -184.451591c -4.49  -2.89
iter:  12 15:32:55  -184.446499c -4.34  -3.00
iter:  13 15:36:04  -184.446124c -4.50  -3.14
iter:  14 15:39:03  -184.445044c -5.00  -3.25
iter:  15 15:42:12  -184.445776c -5.15  -3.27
iter:  16 15:45:12  -184.441439c -4.96  -3.37
iter:  17 15:48:11  -184.440842c -5.34  -3.55
iter:  18 15:51:18  -184.441029c -5.55  -3.56
iter:  19 15:54:14  -184.440639c -5.93  -3.69
iter:  20 15:57:23  -184.440187c -6.08  -3.78
iter:  21 16:00:21  -184.441062c -6.07  -3.81
iter:  22 16:03:19  -184.440485c -6.23  -3.84
iter:  23 16:06:30  -184.440341c -6.62  -4.05c
iter:  24 16:09:29  -184.440530c -6.79  -4.12c
iter:  25 16:12:33  -184.440398c -6.73  -4.14c
iter:  26 16:15:33  -184.440269c -6.99  -4.25c
iter:  27 16:18:32  -184.440615c -7.13  -4.26c
iter:  28 16:21:43  -184.440427c -7.18  -4.25c
iter:  29 16:24:43  -184.440399c -7.34  -4.42c
iter:  30 16:27:52  -184.440512c -7.55c -4.47c

Converged after 30 iterations.

Dipole moment: (-30.424517, -0.827103, -0.046493) |e|*Ang

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

Kinetic:       -317.695571
Potential:      +48.044830
External:        +0.000000
XC:             +91.186653
Entropy (-ST):   -3.477915
Local:           -4.237467
--------------------------
Free energy:   -186.179469
Extrapolated:  -184.440512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43293    1.42919
  0   476     -0.41474    1.35221
  0   477     -0.41156    1.33819
  0   478     -0.39878    1.28045

  1   475     -0.37602    1.17262
  1   476     -0.35876    1.08784
  1   477     -0.33936    0.99108
  1   478     -0.31791    0.88435


Fermi level: -0.34115

No gap

Forces in eV/Ang:
  0 Au   -0.01295   -0.02179   -0.15679
  1 Pd    0.03858   -0.05024   -0.17090
  2 Pd    0.07219   -0.01911    0.03611
  3 Pd    0.08666   -0.07251   -0.13796
  4 Pd    0.00379   -0.02331   -0.05932
  5 Pd    0.05048   -0.07184   -0.06178
  6 Au   -0.04570   -0.01567   -0.02617
  7 Pd   -0.03610   -0.06970   -0.06097
  8 Pd   -0.00799   -0.05267   -0.04720
  9 Au    0.30842    0.00183    0.06331
 10 Pd    0.05616    0.05895    0.02622
 11 Au   -0.33655   -0.00721    0.21252
 12 Pd   -0.08105    0.06262    0.08744
 13 Au   -0.06852    0.07761    0.13304
 14 Au    0.07022   -0.00969    0.21045
 15 Pd    0.00426   -0.01153    0.00900
 16 Pd    0.01729    0.05240   -0.09458
 17 Pd   -0.02249    0.02257    0.03371
 18 Pd   -0.00236    0.00039    0.02615
 19 Pd    0.01914    0.01072    0.06540
 20 Pd    0.00547    0.01557   -0.03234
 21 Pd   -0.01230    0.06475   -0.09268
 22 Pd    0.03348    0.08792   -0.16316
 23 Pd    0.05404   -0.00763   -0.04766
 24 Pd    0.03993   -0.07190    0.06103
 25 Pd    0.05178   -0.06612   -0.02680
 26 Pd   -0.04604    0.09157   -0.02000
 27 Pd   -0.05043   -0.00082   -0.04339
 28 Pd   -0.04763   -0.05231   -0.08841
 29 Pd   -0.01551    0.01350   -0.02854
 30 Pd   -0.02669   -0.05329   -0.01229
 31 Pd    0.01419    0.05704   -0.03255
 32 Pd    0.01410    0.01554    0.02999
 33 Pd   -0.01674   -0.05170   -0.04889
 34 Pd   -0.06240   -0.02343    0.04444
 35 Pd   -0.10493   -0.05453   -0.17155
 36 Au    0.06690   -0.02107    0.18017
 37 Pd    0.02871   -0.09043   -0.13553
 38 Pd   -0.03158   -0.03743   -0.18641
 39 Pd   -0.04157   -0.01939   -0.10505
 40 Pd   -0.09165   -0.09857    0.08814
 41 Au    0.34336    0.02521    0.04847
 42 Au    0.03180    0.15242   -0.08085
 43 Au   -0.32446    0.02018   -0.03089
 44 Pd    0.00706    0.03166    0.14705
 45 Pd    0.03353   -0.06293    0.08848
 46 Au   -0.00708    0.04421    0.25991
 47 Pd    0.00794   -0.01922    0.05111
 48 Pd   -0.02563   -0.00063   -0.01597
 49 Pd    0.00847    0.05311    0.00944
 50 Pd    0.00908    0.11563   -0.13972
 51 Pd   -0.00016    0.06130   -0.01642
 52 Pd    0.00470    0.06269   -0.07453
 53 Pd    0.02649   -0.02768   -0.02307
 54 Pd   -0.02500    0.14128   -0.19038
 55 Pd   -0.07250    0.02898   -0.06923
 56 Au    0.03943   -0.12342    0.20583
 57 Pd    0.06572    0.00652    0.08402
 58 Pd   -0.05055    0.09741    0.04894
 59 Pd   -0.07445   -0.04013    0.02849
 60 Pd    0.07744   -0.11529    0.06223
 61 Pd    0.04951    0.04587   -0.03534
 62 Au    0.04983   -0.02742    0.12200
 63 Au   -0.05559   -0.02867    0.14927

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701726   -0.003351    9.931391    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133474    2.453006    9.961702    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566473   -0.004965   10.010683    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.976087    2.441711    9.981190    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397075    3.263255   12.281299    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975505    0.791661   12.315199    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.565676    3.258823   12.262002    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139257    0.776244   12.313391    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560366    1.583340   14.642641    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.984055    4.095408   14.635921    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368162    1.596697   14.606186    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.780071    4.107189   14.602816    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212022    4.945123   16.989921    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.788796    2.445888   17.042654    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.372580    4.951499   17.065581    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934911    2.429648   16.962778    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545918    4.932217    9.984531    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.946920    7.361118   10.013304    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379359    4.916756   10.015548    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806919    7.362149   10.017393    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216030    8.192713   12.322611    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795402    5.753689   12.292065    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381005    8.182432   12.319667    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.974583    5.765012   12.296436    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381830    6.596077   14.613337    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812164    8.985525   14.621654    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.188869    6.602755   14.617095    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.613952    9.028727   14.615913    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.338524   -0.002898   16.936999    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.597353    7.393456   16.956638    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542150   -0.008782   16.933747    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806831    7.393571   16.936336    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378728    0.003422   10.014969    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794532    2.449554   10.006291    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.839567   -0.002921   10.014613    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.255966    2.458504    9.976280    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.680500    3.275268   12.264252    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.253845    0.792019   12.305489    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.189582    3.262695   12.261814    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791414    0.815219   12.310551    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.197360    1.598125   14.601992    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.609272    4.097413   14.635320    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.706591    1.585819   14.647383    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.135147    4.100013   14.650847    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550241    4.914809   16.994740    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.142361    2.430195   16.982800    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.689123    4.901871   17.096325    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.290195    2.448315   16.984718    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207569    4.914615   10.010660    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635526    7.380836   10.014091    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701271    4.940836    9.982031    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120657    7.380897   10.011402    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541122    8.196854   12.318413    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132583    5.775390   12.282652    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049039    8.216992   12.283767    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.607106    5.762704   12.276999    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.036960    6.603136   14.601792    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475296    9.030802   14.593187    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.567358    6.593147   14.607529    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956942    8.983379   14.606343    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.726841   -0.023143   16.957628    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.979738    7.378646   16.944147    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.889837   -0.004386   17.017635    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.130201    7.379013   17.041987    ( 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 16:32:16  -189.114160  -1.99
iter:   2 16:35:19  -206.996272  -1.66  -1.99
iter:   3 16:38:17  -185.896556  -2.18  -1.70
iter:   4 16:41:13  -184.726497  -2.86  -2.34
iter:   5 16:44:22  -184.590412  -3.53  -2.65
iter:   6 16:47:18  -184.545566c -3.69  -2.80
iter:   7 16:50:27  -184.530950c -4.35  -2.91
iter:   8 16:53:22  -184.518519c -4.27  -3.03
iter:   9 16:56:17  -184.530365c -4.65  -3.18
iter:  10 16:59:27  -184.515400c -4.96  -3.09
iter:  11 17:02:24  -184.515408c -5.35  -3.32
iter:  12 17:05:27  -184.513765c -5.50  -3.36
iter:  13 17:08:33  -184.512711c -5.10  -3.46
iter:  14 17:11:35  -184.512153c -5.75  -3.58
iter:  15 17:14:43  -184.513563c -5.90  -3.63
iter:  16 17:17:43  -184.511964c -6.01  -3.64
iter:  17 17:20:47  -184.511919c -6.11  -3.65
iter:  18 17:23:47  -184.511559c -6.20  -3.80
iter:  19 17:26:48  -184.511459c -6.20  -3.86
iter:  20 17:29:59  -184.511463c -6.23  -3.97
iter:  21 17:32:59  -184.512210c -6.25  -4.12c
iter:  22 17:36:10  -184.511360c -6.71  -4.03c
iter:  23 17:39:07  -184.511592c -6.81  -4.14c
iter:  24 17:42:13  -184.511547c -7.25  -4.39c
iter:  25 17:45:07  -184.511599c -7.43c -4.44c

Converged after 25 iterations.

Dipole moment: (-32.345626, 0.190415, -0.056540) |e|*Ang

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

Kinetic:       -325.826663
Potential:      +54.895053
External:        +0.000000
XC:             +92.481444
Entropy (-ST):   -3.483282
Local:           -4.319792
--------------------------
Free energy:   -186.253240
Extrapolated:  -184.511599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43812    1.42806
  0   476     -0.42021    1.35218
  0   477     -0.41402    1.32480
  0   478     -0.40136    1.26705

  1   475     -0.38090    1.16972
  1   476     -0.36452    1.08928
  1   477     -0.34534    0.99360
  1   478     -0.32258    0.88038


Fermi level: -0.34662

No gap

Forces in eV/Ang:
  0 Au    0.00015    0.00464   -0.12418
  1 Pd   -0.01228   -0.00928   -0.07439
  2 Pd    0.01808   -0.00768   -0.01599
  3 Pd    0.03614   -0.02416   -0.10436
  4 Pd   -0.03957   -0.00719   -0.01816
  5 Pd   -0.01316    0.05435   -0.02851
  6 Au   -0.00801    0.00223    0.05231
  7 Pd   -0.04816    0.01900   -0.08417
  8 Pd   -0.03149    0.12652   -0.06890
  9 Au   -0.20487    0.02691    0.05085
 10 Pd    0.03786    0.03006    0.03414
 11 Au    0.21677   -0.01162    0.10165
 12 Pd   -0.01917    0.00886   -0.00942
 13 Au   -0.01394    0.01549    0.07802
 14 Au    0.00933    0.00029    0.17495
 15 Pd    0.00840    0.02349    0.00354
 16 Pd    0.00644   -0.00146   -0.07237
 17 Pd   -0.00612    0.03579   -0.02567
 18 Pd   -0.01029   -0.01103   -0.03630
 19 Pd    0.01285    0.03484   -0.01936
 20 Pd    0.01269    0.00859   -0.03204
 21 Pd   -0.00709   -0.02466    0.05081
 22 Pd    0.00079    0.06596   -0.08184
 23 Pd   -0.00098   -0.04793    0.04274
 24 Pd   -0.00336   -0.04994    0.03007
 25 Pd   -0.08008    0.04649   -0.04070
 26 Pd    0.03792   -0.14127   -0.02148
 27 Pd    0.06687   -0.06514   -0.05534
 28 Pd    0.02084   -0.03290   -0.05780
 29 Pd    0.02163   -0.02300   -0.00328
 30 Pd   -0.01959   -0.01999    0.03019
 31 Pd   -0.00340    0.00265    0.02824
 32 Pd    0.01305    0.02266   -0.09888
 33 Pd   -0.03111   -0.03296   -0.12757
 34 Pd   -0.01871   -0.02232   -0.04505
 35 Pd    0.01448   -0.01496   -0.09802
 36 Au    0.01172   -0.01864   -0.08199
 37 Pd    0.06595    0.01191   -0.07081
 38 Pd    0.02322    0.01311    0.09229
 39 Pd   -0.00359    0.01043   -0.01887
 40 Pd   -0.00088    0.09344    0.07602
 41 Au   -0.14543    0.03028    0.05835
 42 Au   -0.01939   -0.02272   -0.00153
 43 Au    0.12104    0.03631    0.07498
 44 Pd   -0.00193   -0.00722    0.00476
 45 Pd   -0.00401   -0.00625    0.02445
 46 Au   -0.00072    0.00990    0.17880
 47 Pd    0.00414   -0.00317    0.00463
 48 Pd   -0.00653    0.00073   -0.08573
 49 Pd   -0.00597    0.03155   -0.06409
 50 Pd    0.00614    0.01103   -0.05333
 51 Pd    0.00591    0.03812   -0.06481
 52 Pd   -0.01729    0.00403   -0.02837
 53 Pd   -0.02089   -0.02797    0.02974
 54 Pd    0.01792   -0.04044    0.04350
 55 Pd    0.02807   -0.02313    0.04795
 56 Au    0.02384    0.00233    0.07422
 57 Pd   -0.02864   -0.07110    0.08949
 58 Pd   -0.06716   -0.09058    0.06539
 59 Pd    0.03537    0.06368    0.02690
 60 Pd    0.03629   -0.02285   -0.00005
 61 Pd    0.01273   -0.00120    0.00714
 62 Au   -0.00522    0.00528    0.08042
 63 Au   -0.03141   -0.01051    0.09037

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701293   -0.003766    9.910218    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134141    2.450214    9.946667    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.572030   -0.006618   10.010805    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983453    2.436108    9.965226    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394248    3.261082   12.275687    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976705    0.793363   12.310240    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.564740    3.257614   12.263549    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134193    0.773652   12.302762    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558014    1.591492   14.634645    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.974778    4.098165   14.643211    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373315    1.599462   14.609034    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.790128    4.106391   14.618328    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207315    4.949635   16.993872    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784788    2.449363   17.059643    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375549    4.953137   17.096036    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934657    2.430188   16.964068    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547447    4.934685    9.973371    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944965    7.364876   10.012511    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378353    4.915764   10.013556    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.809400    7.365481   10.018476    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217547    8.194160   12.318639    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794253    5.754345   12.292875    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382363    8.191463   12.306285    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.977075    5.761571   12.298124    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383023    6.590972   14.617280    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806626    8.986759   14.616060    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.189832    6.594112   14.613418    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618017    9.023106   14.608007    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.337046   -0.008058   16.927607    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.597129    7.392696   16.955703    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539436   -0.012982   16.935511    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807511    7.396811   16.937381    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380572    0.006385   10.006773    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790776    2.444150    9.992195    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.834342   -0.006080   10.012286    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.252577    2.455288    9.959608    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.682711    3.272644   12.259096    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.259862    0.788866   12.293371    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.189572    3.262078   12.262176    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789459    0.815435   12.304915    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.193382    1.602231   14.610845    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.604504    4.101371   14.642851    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.705897    1.585735   14.645324    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.137539    4.104552   14.658289    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550822    4.915113   17.002304    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.144161    2.426103   16.989821    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.688133    4.903628   17.130380    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291219    2.446898   16.988632    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205699    4.914661   10.002072    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635300    7.386190   10.008685    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702131    4.947063    9.971190    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121227    7.387182   10.004943    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539604    8.199587   12.313222    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131944    5.773850   12.283109    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049856    8.218853   12.280238    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.606191    5.762826   12.277494    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.039831    6.601989   14.614273    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474763    9.024927   14.602802    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.560400    6.589292   14.614330    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958001    8.987075   14.608545    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.734291   -0.030394   16.960015    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.983734    7.380355   16.943386    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.892242   -0.004973   17.033199    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.125716    7.377386   17.060711    ( 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 17:49:26  -185.512920  -2.51
iter:   2 17:52:34  -186.822413  -2.47  -2.31
iter:   3 17:55:30  -185.709070  -2.77  -2.17
iter:   4 17:58:40  -184.585264  -3.64  -2.31
iter:   5 18:01:38  -184.567175  -4.36  -3.01
iter:   6 18:04:38  -184.560239c -4.46  -3.11
iter:   7 18:07:47  -184.555656c -4.95  -3.19
iter:   8 18:10:43  -184.552487c -4.82  -3.32
iter:   9 18:13:51  -184.551701c -5.35  -3.47
iter:  10 18:16:50  -184.552668c -5.76  -3.55
iter:  11 18:19:48  -184.552379c -5.61  -3.58
iter:  12 18:23:00  -184.551374c -5.72  -3.49
iter:  13 18:26:00  -184.550563c -5.95  -3.81
iter:  14 18:29:05  -184.550585c -6.42  -3.90
iter:  15 18:31:59  -184.550363c -6.74  -4.00c
iter:  16 18:34:59  -184.550398c -6.68  -4.03c
iter:  17 18:38:08  -184.550042c -6.49  -4.12c
iter:  18 18:41:08  -184.550270c -6.75  -3.94
iter:  19 18:44:11  -184.550125c -7.15  -4.22c
iter:  20 18:47:10  -184.550164c -7.01  -4.31c
iter:  21 18:50:26  -184.550112c -7.25  -4.41c
iter:  22 18:53:30  -184.550195c -7.27  -4.50c
iter:  23 18:56:30  -184.550094c -7.72c -4.55c

Converged after 23 iterations.

Dipole moment: (-31.700527, 1.133905, -0.061132) |e|*Ang

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

Kinetic:       -332.226441
Potential:      +60.198227
External:        +0.000000
XC:             +93.558389
Entropy (-ST):   -3.478027
Local:           -4.341255
--------------------------
Free energy:   -186.289108
Extrapolated:  -184.550094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44136    1.42667
  0   476     -0.42274    1.34762
  0   477     -0.41664    1.32053
  0   478     -0.40364    1.26104

  1   475     -0.38488    1.17170
  1   476     -0.36800    1.08877
  1   477     -0.34727    0.98536
  1   478     -0.32521    0.87574


Fermi level: -0.35019

No gap

Forces in eV/Ang:
  0 Au    0.00611    0.01879   -0.10916
  1 Pd   -0.00004    0.01495   -0.02826
  2 Pd   -0.01058    0.01644   -0.04707
  3 Pd   -0.03127    0.01666   -0.04872
  4 Pd   -0.00577    0.01674    0.04416
  5 Pd   -0.02137    0.06559   -0.01009
  6 Au   -0.00823    0.00890   -0.05409
  7 Pd   -0.02064    0.05705   -0.08108
  8 Pd   -0.01308    0.04828   -0.02022
  9 Au   -0.04387    0.02359    0.04966
 10 Pd    0.00115    0.03907    0.01187
 11 Au    0.03725   -0.01931    0.02877
 12 Pd    0.02230   -0.00920    0.02429
 13 Au    0.01101   -0.02216    0.05886
 14 Au   -0.02835   -0.00270    0.08983
 15 Pd    0.00098    0.01325   -0.00268
 16 Pd   -0.00235   -0.02697   -0.01332
 17 Pd    0.00661    0.00993   -0.03218
 18 Pd   -0.00516   -0.00156   -0.03506
 19 Pd    0.00401    0.01770   -0.04061
 20 Pd    0.01099   -0.00638   -0.00041
 21 Pd   -0.00387   -0.05227    0.05703
 22 Pd   -0.02818   -0.00437   -0.00924
 23 Pd   -0.03241   -0.01606    0.04290
 24 Pd   -0.02539   -0.03732    0.01116
 25 Pd   -0.02306    0.02613   -0.04171
 26 Pd    0.03139   -0.05837   -0.00582
 27 Pd    0.00557   -0.01079   -0.03515
 28 Pd    0.02723   -0.00190   -0.02807
 29 Pd    0.01180   -0.02946    0.00626
 30 Pd    0.01321    0.01318   -0.02505
 31 Pd    0.00430   -0.03073    0.01397
 32 Pd    0.00062    0.00003   -0.10204
 33 Pd    0.00781    0.00621   -0.08425
 34 Pd    0.01414    0.00525   -0.07138
 35 Pd    0.02886    0.01178   -0.04170
 36 Au   -0.01943    0.01162   -0.09259
 37 Pd    0.01813    0.05790   -0.02563
 38 Pd    0.02492    0.00487    0.05860
 39 Pd    0.03029    0.01812    0.03918
 40 Pd    0.03352    0.04079    0.04294
 41 Au   -0.01667   -0.00562    0.04473
 42 Au   -0.02965    0.01987    0.01149
 43 Au    0.01154    0.00428    0.08578
 44 Pd   -0.00577   -0.00429    0.02191
 45 Pd   -0.01516    0.01584   -0.00563
 46 Au   -0.00463   -0.02714    0.09281
 47 Pd    0.00166    0.00677   -0.00143
 48 Pd    0.00383   -0.00838   -0.04248
 49 Pd    0.00646   -0.00142   -0.05328
 50 Pd    0.00150   -0.01687   -0.00642
 51 Pd   -0.00852   -0.00406   -0.04917
 52 Pd   -0.01081   -0.03118    0.04655
 53 Pd   -0.02071   -0.02235    0.01050
 54 Pd    0.02896   -0.07623    0.06975
 55 Pd    0.05338   -0.03906    0.02618
 56 Au    0.00822   -0.02756    0.02379
 57 Pd    0.01298   -0.03150    0.04581
 58 Pd   -0.01738   -0.03549    0.04647
 59 Pd   -0.00067    0.03417   -0.00128
 60 Pd   -0.00557    0.03179   -0.01288
 61 Pd   -0.02163   -0.02378    0.01487
 62 Au   -0.01607    0.01249    0.03334
 63 Au    0.01244   -0.00461    0.06913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701778   -0.001471    9.876681    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135675    2.450064    9.929871    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.575342   -0.005286   10.004259    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984315    2.434070    9.945918    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392579    3.261887   12.277901    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975391    0.802545   12.304757    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.562627    3.257646   12.253301    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128065    0.778989   12.282881    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555130    1.600605   14.626668    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.970822    4.103394   14.656354    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376996    1.607376   14.612178    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.793000    4.102999   14.634452    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206797    4.952559   17.002833    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.782912    2.448838   17.083040    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.373784    4.954286   17.133372    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934134    2.431587   16.964794    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548359    4.933121    9.963251    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944276    7.368515   10.007987    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377027    4.915096   10.007874    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811984    7.369950   10.014303    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220234    8.194203   12.316093    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792769    5.748107   12.299828    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379254    8.196831   12.294724    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.974627    5.757979   12.304324    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380461    6.581971   14.621821    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.801803    8.989448   14.605591    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193676    6.583846   14.609781    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.619193    9.019128   14.596968    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.338642   -0.012114   16.916112    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.597596    7.388400   16.955805    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539759   -0.014291   16.931504    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809162    7.395218   16.939043    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381918    0.008261    9.987196    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789829    2.441184    9.970674    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.832036   -0.007349   10.000875    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.252539    2.454471    9.940212    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.681495    3.272778   12.244050    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.265550    0.794043   12.279960    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192235    3.261349   12.266206    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792415    0.817963   12.306078    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.194405    1.607543   14.623255    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.606579    4.102973   14.654949    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.701542    1.590946   14.644770    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.133624    4.108013   14.675712    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550605    4.915275   17.014094    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.143892    2.424552   16.995175    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.686371    4.900664   17.171912    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292350    2.446640   16.992389    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204644    4.913292    9.990914    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636495    7.389976    9.997956    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702968    4.950634    9.961263    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120089    7.391169    9.993722    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537245    8.197363   12.316718    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129162    5.769973   12.283576    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054338    8.211163   12.284748    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.612125    5.757937   12.279349    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.043022    6.595519   14.627944    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478239    9.017655   14.615710    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553830    6.584944   14.625599    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956668    8.992794   14.609277    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.739394   -0.031920   16.960657    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.983817    7.378497   16.944483    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.892589   -0.003951   17.050778    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.124598    7.375391   17.086973    ( 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 19:01:06  -185.935211  -2.34
iter:   2 19:04:04  -185.482743  -2.37  -2.21
iter:   3 19:07:11  -185.571591c -3.03  -2.43
iter:   4 19:10:12  -184.608363  -3.56  -2.32
iter:   5 19:13:13  -184.594852  -4.41  -2.93
iter:   6 19:16:12  -184.584105c -4.32  -3.04
iter:   7 19:19:14  -184.580680c -4.71  -3.18
iter:   8 19:22:20  -184.578687c -4.94  -3.31
iter:   9 19:25:13  -184.578132c -5.54  -3.41
iter:  10 19:28:17  -184.577197c -5.29  -3.46
iter:  11 19:31:17  -184.577966c -5.55  -3.68
iter:  12 19:34:15  -184.577262c -5.79  -3.77
iter:  13 19:37:12  -184.576913c -6.03  -3.60
iter:  14 19:40:11  -184.576409c -6.15  -3.92
iter:  15 19:43:06  -184.576079c -6.26  -4.07c
iter:  16 19:46:05  -184.576051c -6.66  -4.15c
iter:  17 19:49:01  -184.576023c -6.97  -4.28c
iter:  18 19:51:59  -184.575849c -7.13  -4.36c
iter:  19 19:54:57  -184.576071c -7.23  -4.33c
iter:  20 19:57:55  -184.576012c -7.26  -4.43c
iter:  21 20:00:53  -184.576009c -7.47c -4.57c

Converged after 21 iterations.

Dipole moment: (-31.894269, 1.626888, -0.062885) |e|*Ang

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

Kinetic:       -340.491269
Potential:      +67.013975
External:        +0.000000
XC:             +94.998403
Entropy (-ST):   -3.467025
Local:           -4.363605
--------------------------
Free energy:   -186.309521
Extrapolated:  -184.576009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44555    1.42345
  0   476     -0.42628    1.34126
  0   477     -0.42118    1.31856
  0   478     -0.40658    1.25151

  1   475     -0.39030    1.17385
  1   476     -0.37271    1.08746
  1   477     -0.35018    0.97506
  1   478     -0.32881    0.86894


Fermi level: -0.35517

No gap

Forces in eV/Ang:
  0 Au   -0.00056    0.00894   -0.04699
  1 Pd   -0.00421    0.02680   -0.02423
  2 Pd   -0.01910    0.01398   -0.04778
  3 Pd   -0.02959    0.03838    0.00981
  4 Pd    0.01827    0.02022    0.01166
  5 Pd    0.02209    0.00340   -0.02744
  6 Au   -0.00668    0.04179   -0.01471
  7 Pd   -0.00592    0.03267   -0.03460
  8 Pd   -0.00619   -0.00976   -0.00449
  9 Au   -0.01115   -0.00166    0.00542
 10 Pd   -0.02170   -0.01008   -0.00365
 11 Au   -0.01692   -0.01194    0.01374
 12 Pd    0.01941   -0.03328    0.03298
 13 Au    0.01236   -0.01765    0.02328
 14 Au   -0.01665   -0.01575    0.00941
 15 Pd    0.00497   -0.00611    0.00208
 16 Pd   -0.00409   -0.00437    0.02207
 17 Pd    0.00395   -0.01584   -0.00240
 18 Pd    0.00418    0.00701    0.01084
 19 Pd   -0.00204   -0.01422   -0.01044
 20 Pd   -0.00258   -0.01587   -0.01984
 21 Pd    0.00391   -0.02611   -0.00389
 22 Pd   -0.02639   -0.04330    0.02565
 23 Pd   -0.03711    0.01223    0.00141
 24 Pd   -0.01223    0.02892    0.00500
 25 Pd    0.00447   -0.00268   -0.02714
 26 Pd   -0.00481    0.02380    0.01552
 27 Pd   -0.01298    0.03291   -0.00366
 28 Pd    0.01245    0.01586    0.00131
 29 Pd    0.01050   -0.00896    0.00324
 30 Pd    0.02827    0.01963   -0.07269
 31 Pd   -0.00293   -0.02794   -0.02718
 32 Pd   -0.00257   -0.01607    0.00215
 33 Pd    0.02051    0.03343    0.02736
 34 Pd    0.02767    0.01514   -0.02395
 35 Pd    0.01425    0.02657    0.00075
 36 Au   -0.00810    0.02697   -0.02338
 37 Pd   -0.02880    0.02745   -0.00473
 38 Pd   -0.00347    0.00387   -0.00110
 39 Pd    0.01988   -0.01136    0.01815
 40 Pd    0.02187   -0.01568    0.00383
 41 Au    0.01226   -0.01811    0.00702
 42 Au    0.00822    0.00590   -0.02418
 43 Au    0.00365   -0.03035    0.00685
 44 Pd   -0.01417   -0.00352    0.04139
 45 Pd   -0.01371    0.01319   -0.01198
 46 Au    0.00489   -0.02320    0.02354
 47 Pd   -0.00529    0.00305    0.02214
 48 Pd    0.00548   -0.00259    0.03011
 49 Pd    0.01006   -0.02443    0.00417
 50 Pd   -0.00315   -0.01865    0.00788
 51 Pd   -0.00358   -0.02886    0.01042
 52 Pd    0.00124   -0.01814    0.03070
 53 Pd    0.00406   -0.01974    0.00067
 54 Pd    0.01644   -0.00922    0.01169
 55 Pd    0.02047   -0.01904   -0.01782
 56 Au    0.00079   -0.00311    0.01145
 57 Pd    0.01480    0.02235   -0.00141
 58 Pd    0.01868    0.00667    0.02445
 59 Pd   -0.00437   -0.00668   -0.01293
 60 Pd   -0.03402    0.03770   -0.03620
 61 Pd   -0.02432   -0.00593    0.01469
 62 Au   -0.00385   -0.00269   -0.00944
 63 Au    0.01884   -0.00580    0.03005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701693   -0.000283    9.864829    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135393    2.452646    9.923138    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.574299   -0.003823    9.998157    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982193    2.437364    9.942544    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.393911    3.263961   12.278671    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977883    0.804265   12.300280    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.561383    3.262278   12.251166    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125848    0.783001   12.275228    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553646    1.602053   14.623982    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.967416    4.104185   14.659473    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375804    1.607671   14.612687    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.793203    4.101121   14.640345    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208176    4.949674   17.007918    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.783498    2.447417   17.090384    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.372239    4.952710   17.142670    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934719    2.431260   16.965259    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548211    4.932797    9.962961    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944386    7.367762   10.007067    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377191    4.915648   10.008131    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.812371    7.369386   10.012798    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220456    8.192641   12.312893    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792879    5.744536   12.300340    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376162    8.194004   12.294242    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.970511    5.758279   12.305485    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378996    6.583305   14.623594    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800811    8.989749   14.600598    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193804    6.583816   14.610647    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618631    9.021430   14.594222    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.340158   -0.011565   16.913621    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.598977    7.386726   16.955998    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542532   -0.012853   16.923244    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809052    7.392326   16.936373    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382063    0.007104    9.984055    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791436    2.443818    9.969256    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.834197   -0.006273    9.996566    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.253729    2.456864    9.935711    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.680929    3.275417   12.239277    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264001    0.797278   12.276128    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192229    3.261686   12.266837    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794659    0.816979   12.307341    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.196413    1.607194   14.626550    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.607427    4.101735   14.658193    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.701905    1.592345   14.641566    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.134045    4.105653   14.679379    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.549022    4.914937   17.020991    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.142506    2.425346   16.995359    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.686651    4.898095   17.183678    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292000    2.446768   16.995759    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204885    4.912872    9.991731    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637705    7.388432    9.996390    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702842    4.949778    9.959455    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119670    7.389298    9.992655    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536890    8.195513   12.319667    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129182    5.766891   12.283947    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056802    8.209532   12.286109    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615015    5.755171   12.277798    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.043983    6.594111   14.632827    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480138    9.018382   14.618633    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553997    6.584408   14.630755    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956242    8.993363   14.608385    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.737164   -0.028890   16.956971    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.981632    7.377893   16.946165    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.892463   -0.004230   17.053721    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.125828    7.374231   17.095661    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:05:24  -184.748165  -3.26
iter:   2 20:08:22  -185.143702  -3.19  -2.70
iter:   3 20:11:23  -184.791019c -3.48  -2.45
iter:   4 20:14:18  -184.586130  -4.33  -2.67
iter:   5 20:17:02  -184.584564c -5.07  -3.43
iter:   6 20:19:41  -184.583012c -5.37  -3.49
iter:   7 20:22:26  -184.582349c -5.59  -3.62
iter:   8 20:25:16  -184.582213c -5.82  -3.78
iter:   9 20:28:10  -184.581813c -6.21  -3.87
iter:  10 20:31:02  -184.582246c -6.44  -3.83
iter:  11 20:34:02  -184.581997c -6.52  -3.95
iter:  12 20:36:50  -184.581787c -6.58  -4.10c
iter:  13 20:39:43  -184.581758c -6.73  -4.19c
iter:  14 20:42:34  -184.581771c -7.27  -4.28c
iter:  15 20:45:34  -184.581601c -7.36  -4.35c
iter:  16 20:48:20  -184.581891c -7.29  -4.29c
iter:  17 20:50:59  -184.581671c -7.14  -4.35c
iter:  18 20:53:39  -184.581610c -7.50c -4.59c

Converged after 18 iterations.

Dipole moment: (-32.094726, 1.433241, -0.063193) |e|*Ang

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

Kinetic:       -342.722912
Potential:      +68.874173
External:        +0.000000
XC:             +95.371721
Entropy (-ST):   -3.465197
Local:           -4.371994
--------------------------
Free energy:   -186.314209
Extrapolated:  -184.581610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44678    1.42206
  0   476     -0.42755    1.33995
  0   477     -0.42263    1.31798
  0   478     -0.40771    1.24944

  1   475     -0.39168    1.17292
  1   476     -0.37404    1.08626
  1   477     -0.35145    0.97352
  1   478     -0.33010    0.86757


Fermi level: -0.35675

No gap

Forces in eV/Ang:
  0 Au   -0.00147   -0.00713    0.00101
  1 Pd   -0.00299    0.01695   -0.00975
  2 Pd   -0.01519    0.00378   -0.02646
  3 Pd   -0.00739    0.02605    0.02694
  4 Pd    0.00560    0.00774    0.02265
  5 Pd    0.00327   -0.00168   -0.02442
  6 Au    0.00864   -0.00393   -0.00154
  7 Pd    0.00367    0.00115   -0.02426
  8 Pd    0.00244   -0.02021   -0.02582
  9 Au    0.02881   -0.00036   -0.00295
 10 Pd   -0.01398   -0.00356   -0.01680
 11 Au   -0.03405    0.00252    0.00036
 12 Pd    0.00999   -0.02031    0.02283
 13 Au    0.00373   -0.01349    0.00599
 14 Au   -0.00798   -0.00910   -0.01920
 15 Pd    0.00231   -0.00809    0.00449
 16 Pd   -0.00037    0.00960    0.00725
 17 Pd    0.00581   -0.00578    0.00536
 18 Pd    0.00455    0.00840    0.00893
 19 Pd   -0.00809   -0.00889    0.00084
 20 Pd   -0.00753   -0.00064   -0.01786
 21 Pd    0.00110   -0.00186    0.01169
 22 Pd   -0.00445   -0.01382    0.00593
 23 Pd   -0.00840    0.01509    0.00641
 24 Pd   -0.00084    0.00806   -0.00096
 25 Pd    0.00903   -0.00263   -0.02667
 26 Pd   -0.00146    0.02129    0.00174
 27 Pd   -0.00469    0.01075   -0.01468
 28 Pd    0.00766    0.00650    0.01533
 29 Pd    0.00422    0.00049    0.00505
 30 Pd    0.00319    0.00313   -0.05243
 31 Pd   -0.00572   -0.00499   -0.02416
 32 Pd    0.00437   -0.00586    0.02590
 33 Pd    0.00618    0.01769    0.04182
 34 Pd    0.01669    0.00688    0.00072
 35 Pd    0.00397    0.01593    0.00933
 36 Au   -0.00597    0.00377    0.00889
 37 Pd   -0.01308   -0.00060   -0.00497
 38 Pd   -0.00634   -0.00076    0.01224
 39 Pd    0.00769   -0.01042    0.00314
 40 Pd    0.00825   -0.01502   -0.00942
 41 Au    0.01332   -0.00075   -0.00504
 42 Au    0.00500   -0.00297   -0.03115
 43 Au   -0.01527   -0.00589   -0.00280
 44 Pd   -0.00853   -0.00804    0.02869
 45 Pd   -0.00675   -0.00477   -0.00781
 46 Au    0.00433   -0.00823   -0.00349
 47 Pd    0.00112   -0.00491    0.01486
 48 Pd    0.00146    0.00549    0.02274
 49 Pd    0.00510   -0.01559    0.01300
 50 Pd   -0.00274   -0.00665   -0.00760
 51 Pd    0.00362   -0.01611    0.02241
 52 Pd    0.00126   -0.00252    0.00613
 53 Pd   -0.00351    0.00866    0.02286
 54 Pd    0.00139    0.00055    0.00899
 55 Pd    0.00316    0.01017    0.01330
 56 Au    0.00084    0.00264   -0.00527
 57 Pd    0.00054    0.01268   -0.00972
 58 Pd    0.00423    0.00810    0.01601
 59 Pd    0.00088   -0.00448   -0.01185
 60 Pd   -0.01195    0.01630   -0.03537
 61 Pd   -0.00102   -0.00202    0.01490
 62 Au   -0.00309   -0.00609   -0.01654
 63 Au    0.00139   -0.00151    0.00855

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701469   -0.000804    9.861156    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134633    2.455993    9.919679    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571634   -0.002799    9.992214    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.980400    2.442257    9.945148    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394890    3.265811   12.282081    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979083    0.804988   12.295321    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.562119    3.263584   12.251058    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125380    0.784889   12.269158    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553243    1.600691   14.619241    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.968110    4.104458   14.660067    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373511    1.607265   14.610746    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.790724    4.100762   14.642533    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210104    4.945561   17.012349    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784338    2.445046   17.093285    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.370569    4.950742   17.142891    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935395    2.430249   16.966002    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548071    4.933889    9.963870    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.945278    7.366814   10.007317    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377845    4.916947   10.009285    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811350    7.368067   10.012171    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.219496    8.191991   12.309124    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793093    5.742780   12.302520    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374415    8.191202   12.294948    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967729    5.760161   12.307056    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378300    6.584857   14.624149    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.801115    8.989941   14.595175    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193959    6.585737   14.611260    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618365    9.023386   14.591255    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.342079   -0.010466   16.914940    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.600350    7.386048   16.956773    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.543909   -0.011859   16.913333    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808091    7.390453   16.932293    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382739    0.005926    9.986249    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792736    2.447218    9.974313    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.837432   -0.004990    9.994957    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.255100    2.459972    9.935591    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.679958    3.276835   12.238412    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.261941    0.798579   12.274199    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.191566    3.261934   12.269787    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796531    0.815216   12.308285    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.198483    1.605792   14.626578    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.607911    4.101279   14.658664    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702661    1.592006   14.636189    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.133653    4.104051   14.680365    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.547202    4.913591   17.026801    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.140912    2.425187   16.994106    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.687454    4.896116   17.186704    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291981    2.446188   16.998797    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205231    4.913519    9.994906    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.638761    7.385689    9.997412    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702420    4.948221    9.957969    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120089    7.386386    9.995224    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536869    8.194439   12.321438    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128566    5.766772   12.287567    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057964    8.208618   12.288466    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.616760    5.755379   12.279564    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.044501    6.594249   14.633757    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480480    9.020053   14.618592    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.554385    6.584515   14.634995    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956638    8.993386   14.606616    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.734564   -0.025344   16.950563    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.980604    7.377337   16.948946    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.891779   -0.005105   17.052160    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.126369    7.373606   17.099392    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:57:37  -184.674431  -3.47
iter:   2 21:00:31  -185.647891  -3.30  -2.87
iter:   3 21:03:28  -184.595379  -3.62  -2.28
iter:   4 21:06:19  -184.588572  -4.77  -3.36
iter:   5 21:09:13  -184.586791c -5.46  -3.54
iter:   6 21:12:07  -184.585920c -5.70  -3.67
iter:   7 21:14:57  -184.585802c -5.83  -3.81
iter:   8 21:17:53  -184.585503c -6.07  -3.96
iter:   9 21:20:57  -184.585475c -6.36  -4.08c
iter:  10 21:23:53  -184.586033c -6.43  -4.15c
iter:  11 21:26:45  -184.585383c -6.73  -4.12c
iter:  12 21:29:41  -184.585424c -6.85  -4.26c
iter:  13 21:32:35  -184.585517c -7.06  -4.36c
iter:  14 21:35:22  -184.585413c -7.44c -4.52c

Converged after 14 iterations.

Dipole moment: (-32.153362, 1.228713, -0.064468) |e|*Ang

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

Kinetic:       -342.464096
Potential:      +68.619774
External:        +0.000000
XC:             +95.360385
Entropy (-ST):   -3.464219
Local:           -4.369366
--------------------------
Free energy:   -186.317522
Extrapolated:  -184.585413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44685    1.42096
  0   476     -0.42774    1.33931
  0   477     -0.42277    1.31712
  0   478     -0.40813    1.24983

  1   475     -0.39141    1.17000
  1   476     -0.37415    1.08514
  1   477     -0.35189    0.97407
  1   478     -0.33038    0.86731


Fermi level: -0.35708

No gap

Forces in eV/Ang:
  0 Au   -0.00194   -0.00017    0.01155
  1 Pd   -0.00216    0.00395    0.00988
  2 Pd    0.00602   -0.00205   -0.01033
  3 Pd    0.01330   -0.00128    0.01484
  4 Pd   -0.00526   -0.00345    0.00410
  5 Pd   -0.01018   -0.01354   -0.01534
  6 Au   -0.00765   -0.00521   -0.00087
  7 Pd    0.00599   -0.01376   -0.01717
  8 Pd    0.00591    0.00139   -0.01478
  9 Au   -0.00483    0.00034    0.01023
 10 Pd    0.00367   -0.00834   -0.00035
 11 Au    0.00679    0.00328    0.01780
 12 Pd   -0.00467    0.00142    0.00143
 13 Au    0.00024   -0.00305   -0.00280
 14 Au    0.00532   -0.00333   -0.01379
 15 Pd   -0.00673   -0.00597   -0.00563
 16 Pd   -0.00241    0.00895    0.00983
 17 Pd   -0.00255    0.00442    0.00421
 18 Pd    0.00066    0.00160    0.00991
 19 Pd   -0.00203   -0.00107    0.00348
 20 Pd   -0.00030    0.00982   -0.01511
 21 Pd    0.00160    0.01792    0.00622
 22 Pd    0.01032    0.01341   -0.01159
 23 Pd    0.00370    0.00135    0.00301
 24 Pd    0.00001    0.00162   -0.00087
 25 Pd    0.00628   -0.00419   -0.01395
 26 Pd    0.00488    0.00375    0.00506
 27 Pd    0.00903   -0.01123   -0.00521
 28 Pd   -0.00106   -0.00826    0.00732
 29 Pd   -0.00247    0.00140   -0.00178
 30 Pd   -0.01250   -0.01140   -0.01694
 31 Pd    0.00103    0.00875   -0.00858
 32 Pd    0.00531    0.00416    0.01856
 33 Pd   -0.00700   -0.00693    0.02699
 34 Pd   -0.00672   -0.00114    0.00615
 35 Pd   -0.00312   -0.00123    0.01093
 36 Au    0.00930   -0.00167    0.00406
 37 Pd    0.00693   -0.01586   -0.00711
 38 Pd    0.00240    0.00023    0.00923
 39 Pd   -0.00633   -0.00141   -0.00643
 40 Pd   -0.00881    0.00285    0.00029
 41 Au   -0.00574    0.00483    0.01217
 42 Au   -0.00041    0.00492   -0.01378
 43 Au    0.00202    0.00571    0.00176
 44 Pd   -0.00135   -0.00711    0.00243
 45 Pd    0.00463   -0.01337   -0.01085
 46 Au    0.00053    0.00643   -0.00798
 47 Pd    0.00349   -0.01084   -0.00498
 48 Pd    0.00121    0.00569    0.01465
 49 Pd    0.00392    0.00586    0.01293
 50 Pd    0.00223    0.00524    0.00217
 51 Pd    0.00258    0.00514    0.02059
 52 Pd    0.00056    0.00456   -0.00916
 53 Pd    0.00171    0.00194    0.00902
 54 Pd   -0.01170    0.00920   -0.01104
 55 Pd   -0.00970    0.01519    0.00903
 56 Au    0.00001    0.00841    0.01435
 57 Pd   -0.00668   -0.00286    0.00371
 58 Pd   -0.00501    0.00357    0.01265
 59 Pd   -0.00406   -0.00841    0.00010
 60 Pd    0.00520   -0.01024   -0.01890
 61 Pd    0.00593    0.00370    0.01054
 62 Au    0.00144   -0.00926   -0.00655
 63 Au   -0.00712   -0.00127    0.00128

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    82.419    82.419   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    353.550   353.550   1.1% |
Hamiltonian:                                57.256     0.238   0.0% |
 Atomic:                                     9.551     7.303   0.0% |
  XC Correction:                             2.247     2.247   0.0% |
 Calculate atomic Hamiltonians:             27.821    27.821   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.167     0.167   0.0% |
 XC 3D grid:                                19.465    19.465   0.1% |
LCAO initialization:                       306.680     0.523   0.0% |
 LCAO eigensolver:                          15.934     0.016   0.0% |
  Calculate projections:                     0.237     0.237   0.0% |
  DenseAtomicCorrection:                     0.093     0.093   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           2.841     2.841   0.0% |
  Potential matrix:                         12.632    12.632   0.0% |
  Sum over cells:                            0.098     0.098   0.0% |
 LCAO to grid:                             286.944   286.944   0.9% |
 Set positions (LCAO WFS):                   3.279     0.674   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     2.038     2.038   0.0% |
  ST tci:                                    0.465     0.465   0.0% |
  mktci:                                     0.099     0.099   0.0% |
PWDescriptor:                                1.651     1.651   0.0% |
Redistribute:                                0.084     0.084   0.0% |
SCF-cycle:                               30117.098   801.207   2.6% ||
 Davidson:                               26180.929  5165.595  16.6% |------|
  Apply H:                                2415.411  2380.164   7.6% |--|
   HMM T:                                   35.247    35.247   0.1% |
  Subspace diag:                          4165.056     0.058   0.0% |
   calc_h_matrix:                         2963.122   738.494   2.4% ||
    Apply H:                              2224.628  2183.203   7.0% |--|
     HMM T:                                 41.425    41.425   0.1% |
   diagonalize:                            188.777   188.777   0.6% |
   rotate_psi:                            1013.100  1013.100   3.2% ||
  calc. matrices:                         9450.532  4856.872  15.6% |-----|
   Apply H:                               4593.660  4524.074  14.5% |-----|
    HMM T:                                  69.586    69.586   0.2% |
  diagonalize:                            2944.583  2944.583   9.4% |---|
  rotate_psi:                             2039.751  2039.751   6.5% |--|
 Density:                                 2047.128     0.012   0.0% |
  Atomic density matrices:                   4.325     4.325   0.0% |
  Mix:                                     737.432   737.432   2.4% ||
  Multipole moments:                         0.260     0.260   0.0% |
  Pseudo density:                         1305.099  1305.088   4.2% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                             1002.881     4.506   0.0% |
  Atomic:                                  144.004    95.549   0.3% |
   XC Correction:                           48.455    48.455   0.2% |
  Calculate atomic Hamiltonians:           599.593   599.593   1.9% ||
  Communicate:                               0.307     0.307   0.0% |
  Poisson:                                   2.354     2.354   0.0% |
  XC 3D grid:                              252.116   252.116   0.8% |
 Orthonormalize:                            84.953     0.004   0.0% |
  calc_s_matrix:                            12.673    12.673   0.0% |
  inverse-cholesky:                          4.021     4.021   0.0% |
  projections:                              48.505    48.505   0.2% |
  rotate_psi_s:                             19.750    19.750   0.1% |
Set symmetry:                                0.004     0.004   0.0% |
Other:                                     284.428   284.428   0.9% |
-------------------------------------------------------------------
Total:                                             31203.169 100.0%

Memory usage: 2.10 GiB
Date: Mon Mar 27 21:36:15 2023
