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

User:   lacmarco@node056.cluster
Date:   Mon Mar 27 15:12:04 2023
Arch:   x86_64
Pid:    86990
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.58 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    PPd    PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Pd     Au     Pd     Au           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Pd    PPd    APd    PPd    Pd               
           Pd    PAu    PPd    AAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Au     Pd     Pd     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 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au     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 Au    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 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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 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 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 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 15:17:29  -239.704474
iter:   2 15:19:36  -224.079985  -1.32  -1.20
iter:   3 15:22:15  -244.532525  -1.27  -1.26
iter:   4 15:24:57  -208.138121  -1.16  -1.23
iter:   5 15:27:38  -199.737723  -0.80  -1.41
iter:   6 15:30:20  -191.938906  -1.86  -1.72
iter:   7 15:33:02  -188.286037  -2.23  -1.79
iter:   8 15:35:42  -186.495163  -2.21  -1.85
iter:   9 15:38:24  -186.802450  -2.09  -1.94
iter:  10 15:41:05  -186.333246c -2.73  -2.03
iter:  11 15:43:46  -185.499720  -3.01  -2.03
iter:  12 15:46:26  -185.321196  -3.24  -2.16
iter:  13 15:49:07  -185.181929c -3.12  -2.26
iter:  14 15:51:47  -185.118456c -3.42  -2.44
iter:  15 15:54:28  -185.152061c -3.62  -2.51
iter:  16 15:57:08  -185.342455c -3.59  -2.53
iter:  17 15:59:50  -184.992958c -3.68  -2.46
iter:  18 16:02:30  -184.968266c -3.74  -2.74
iter:  19 16:05:11  -184.950026c -4.28  -2.94
iter:  20 16:07:52  -184.946511c -4.73  -3.05
iter:  21 16:10:32  -184.946618c -4.87  -3.12
iter:  22 16:13:13  -184.997100c -4.47  -3.13
iter:  23 16:15:54  -184.941880c -4.71  -2.91
iter:  24 16:18:35  -184.941963c -5.31  -3.29
iter:  25 16:21:16  -184.940997c -5.69  -3.33
iter:  26 16:23:58  -184.941567c -5.68  -3.40
iter:  27 16:26:40  -184.941205c -5.74  -3.48
iter:  28 16:29:22  -184.944294c -5.52  -3.54
iter:  29 16:32:04  -184.941224c -5.82  -3.49
iter:  30 16:34:46  -184.941171c -5.99  -3.62
iter:  31 16:37:28  -184.941109c -5.88  -3.75
iter:  32 16:40:11  -184.941375c -6.26  -3.87
iter:  33 16:42:53  -184.941120c -6.77  -3.93
iter:  34 16:45:36  -184.941336c -6.93  -3.99
iter:  35 16:48:20  -184.940928c -6.81  -3.98
iter:  36 16:51:01  -184.940932c -6.81  -3.99
iter:  37 16:53:43  -184.940833c -7.12  -4.14c
iter:  38 16:56:24  -184.940809c -7.47c -4.19c

Converged after 38 iterations.

Dipole moment: (-26.793211, -0.872261, 0.003172) |e|*Ang

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

Kinetic:       -312.593508
Potential:      +40.584399
External:        +0.000000
XC:             +93.290639
Entropy (-ST):   -3.529897
Local:           -4.457390
--------------------------
Free energy:   -186.705757
Extrapolated:  -184.940809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46006    1.50209
  0   478     -0.43097    1.38565
  0   479     -0.42626    1.36543
  0   480     -0.41021    1.29391

  1   477     -0.37960    1.14871
  1   478     -0.36118    1.05765
  1   479     -0.35830    1.04330
  1   480     -0.34764    0.98999


Fermi level: -0.34964

No gap

Forces in eV/Ang:
  0 Pd    0.11455    0.17914   -0.20246
  1 Pd   -0.00585    0.09923   -0.00073
  2 Pd    0.08820   -0.01828   -0.03489
  3 Pd   -0.20575   -0.08812    0.03239
  4 Pd   -0.28423    0.05937    0.21979
  5 Pd   -0.13749    0.21133   -0.09654
  6 Pd    0.05357    0.12954    0.09138
  7 Au    0.09966    0.21112   -0.02047
  8 Pd   -0.02135    0.20537    0.09493
  9 Pd   -0.20946    0.01472   -0.04501
 10 Pd   -0.17362   -0.00807   -0.02322
 11 Au   -0.02104    0.18199   -0.20078
 12 Pd    0.08429    0.04534    0.08284
 13 Au   -0.00606   -0.14652    0.60923
 14 Pd   -0.15044    0.15133    0.06287
 15 Pd   -0.15441    0.02680   -0.03635
 16 Pd   -0.21573   -0.11878    0.06759
 17 Au   -0.13156   -0.06342   -0.64419
 18 Au    0.01098   -0.01682   -0.46905
 19 Pd    0.25167    0.06310   -0.10608
 20 Pd   -0.06687   -0.04032   -0.08204
 21 Pd    0.06138    0.01079    0.07537
 22 Au    0.06624   -0.09923    0.26148
 23 Pd   -0.22140   -0.19436    0.34348
 24 Pd   -0.10679    0.07491    0.08771
 25 Pd   -0.11797   -0.01835    0.24357
 26 Pd   -0.16869   -0.05201   -0.01347
 27 Au   -0.10850    0.25031    0.03823
 28 Pd    0.09182    0.05609    0.07651
 29 Au    0.00142   -0.15753    0.58269
 30 Pd   -0.14883    0.18143    0.05503
 31 Pd   -0.17486    0.00374   -0.03416
 32 Pd   -0.29091   -0.06675   -0.21387
 33 Au    0.00675    0.14696   -0.64624
 34 Au    0.13344   -0.05191   -0.68593
 35 Pd    0.21224    0.09684    0.01371
 36 Pd    0.01283    0.00361    0.08629
 37 Pd    0.06487    0.21575    0.23855
 38 Pd    0.19389    0.06001    0.09931
 39 Au   -0.02969    0.09373    0.40942
 40 Pd    0.27335   -0.19150   -0.05860
 41 Pd    0.21059   -0.08998    0.07767
 42 Pd   -0.07067    0.07498    0.11740
 43 Pd    0.02166    0.01767   -0.02319
 44 Pd    0.00510   -0.00665   -0.13099
 45 Pd   -0.00785   -0.00372   -0.12831
 46 Pd    0.04919   -0.14074   -0.08488
 47 Pd    0.15607   -0.00275   -0.05410
 48 Pd    0.12414    0.07352   -0.05791
 49 Pd   -0.08790    0.05821   -0.13487
 50 Pd    0.09063   -0.07967   -0.00657
 51 Pd   -0.08416   -0.16980   -0.08871
 52 Pd   -0.01177   -0.23326    0.38142
 53 Pd    0.24804   -0.18095    0.08370
 54 Au    0.07068   -0.08036   -0.18405
 55 Au   -0.10834   -0.20737   -0.03090
 56 Pd    0.29486   -0.28553    0.10158
 57 Pd    0.28212   -0.05525    0.24970
 58 Pd   -0.01219   -0.02462    0.00481
 59 Pd   -0.07656    0.01208    0.11459
 60 Pd    0.00465    0.00109   -0.12821
 61 Pd    0.00230   -0.00376   -0.13211
 62 Pd    0.05331   -0.10331   -0.07583
 63 Pd    0.16382   -0.01206   -0.07414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713727    0.017914    9.979754    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120451    2.467295    9.999927    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548621   -0.001828    9.996511    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937990    2.448560   10.003239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.348906    3.282433   12.338812    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944816    0.840257   12.307179    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545158    3.289450   12.325970    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131002    0.840236   12.314786    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537665    1.658785   14.643158    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937619    4.097092   14.629164    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359967    1.637441   14.631343    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.793990    4.113819   14.613587    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223287    4.919278   16.958781    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795488    2.442720   17.011421    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.362285    4.929877   16.956785    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943124    2.460052   16.946862    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.518227    4.902866   10.006759    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.945409    7.365774    9.935581    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.378427    4.913062    9.953095    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.821260    7.378426    9.989392    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208171    8.187208   12.308628    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802232    5.734947   12.324369    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.383953    8.181318   12.342980    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.936425    5.714432   12.351181    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366650    6.560483   14.642436    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784297    9.008529   14.658022    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197989    6.547791   14.632318    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622773    9.035395   14.637489    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.386511    0.005609   16.958148    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633765    7.356363   17.008766    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524917    0.018143   16.956001    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778607    7.372490   16.947082    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.348239   -0.006675    9.978613    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796769    2.472068    9.935376    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.878087   -0.005191    9.931407    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304731    2.467056   10.001371    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703555    3.276857   12.325462    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289995    0.840699   12.340688    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.234247    3.282498   12.326763    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.793125    0.828497   12.357775    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.242193    1.619098   14.627805    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.654681    4.086622   14.641433    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695205    1.645746   14.645405    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123203    4.097387   14.631346    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540311    4.914079   16.937398    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120252    2.457000   16.937667    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707190    4.900670   16.942010    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.299115    2.457097   16.945088    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227273    4.922096    9.994209    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624833    7.377937    9.986513    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711335    4.906777    9.999343    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112620    7.355136    9.991129    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538624    8.167915   12.354975    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.145841    5.715773   12.325203    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.059455    8.183204   12.298427    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.622788    5.713131   12.313742    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.081873    6.524439   14.643823    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.499363    9.004839   14.658635    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538581    6.550530   14.634146    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950909    9.011572   14.645124    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702737    0.000109   16.937677    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958795    7.371740   16.937286    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870074   -0.010331   16.942915    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137418    7.370910   16.943084    ( 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 17:00:18  -200.486904  -1.47
iter:   2 17:03:01  -237.479686  -1.15  -1.74
iter:   3 17:05:44  -189.165962  -1.76  -1.49
iter:   4 17:08:23  -186.037487  -2.45  -2.12
iter:   5 17:11:02  -185.533478  -2.97  -2.39
iter:   6 17:13:41  -185.483288  -3.21  -2.50
iter:   7 17:16:21  -185.332244c -3.56  -2.52
iter:   8 17:18:59  -185.285146c -3.93  -2.68
iter:   9 17:21:38  -185.276570c -3.82  -2.80
iter:  10 17:24:17  -185.246475c -4.16  -2.87
iter:  11 17:26:56  -185.244197c -4.69  -3.08
iter:  12 17:29:36  -185.240349c -5.11  -3.12
iter:  13 17:32:16  -185.245636c -4.99  -3.18
iter:  14 17:34:55  -185.239083c -4.78  -3.18
iter:  15 17:37:35  -185.238100c -5.24  -3.28
iter:  16 17:40:15  -185.236586c -5.29  -3.40
iter:  17 17:42:57  -185.235617c -5.81  -3.43
iter:  18 17:45:40  -185.235606c -5.70  -3.55
iter:  19 17:48:20  -185.235195c -5.60  -3.53
iter:  20 17:51:01  -185.234675c -5.87  -3.71
iter:  21 17:53:25  -185.234993c -5.89  -3.70
iter:  22 17:56:01  -185.234300c -6.29  -3.84
iter:  23 17:58:42  -185.234614c -6.23  -3.94
iter:  24 18:01:23  -185.234443c -6.56  -4.04c
iter:  25 18:04:05  -185.234647c -6.85  -4.13c
iter:  26 18:06:49  -185.234545c -7.01  -4.12c
iter:  27 18:09:30  -185.234892c -6.97  -4.20c
iter:  28 18:12:12  -185.234608c -6.96  -4.20c
iter:  29 18:14:54  -185.234865c -7.13  -4.24c
iter:  30 18:17:37  -185.234850c -7.50c -4.45c

Converged after 30 iterations.

Dipole moment: (-31.894583, -0.251739, 0.013428) |e|*Ang

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

Kinetic:       -323.117447
Potential:      +48.934531
External:        +0.000000
XC:             +95.200798
Entropy (-ST):   -3.539708
Local:           -4.482878
--------------------------
Free energy:   -187.004704
Extrapolated:  -185.234850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46563    1.49778
  0   478     -0.43845    1.38885
  0   479     -0.43080    1.35591
  0   480     -0.41871    1.30204

  1   477     -0.38376    1.13614
  1   478     -0.37109    1.07351
  1   479     -0.36564    1.04634
  1   480     -0.35350    0.98571


Fermi level: -0.35636

No gap

Forces in eV/Ang:
  0 Pd    0.07291    0.02872    0.00206
  1 Pd    0.00929    0.04724   -0.00267
  2 Pd   -0.00326   -0.00121   -0.04795
  3 Pd   -0.07698   -0.00475    0.02347
  4 Pd   -0.02710    0.05216   -0.11215
  5 Pd   -0.02181    0.02721   -0.05085
  6 Pd   -0.04161    0.02090    0.03191
  7 Au   -0.00720    0.01165    0.04050
  8 Pd   -0.09076    0.09508    0.00823
  9 Pd   -0.05065    0.01579    0.09955
 10 Pd    0.02420    0.09960    0.16865
 11 Au   -0.01080   -0.14551    0.17397
 12 Pd   -0.02232   -0.04816   -0.00186
 13 Au    0.02035    0.03763    0.19004
 14 Pd   -0.04038    0.00348   -0.02041
 15 Pd   -0.03732    0.04297   -0.01833
 16 Pd   -0.04951   -0.05726    0.04998
 17 Au    0.02208   -0.04348   -0.18183
 18 Au   -0.05014    0.04645   -0.14622
 19 Pd    0.02978    0.04547   -0.02776
 20 Pd    0.03022    0.02724    0.02158
 21 Pd   -0.11330   -0.01987   -0.14762
 22 Au   -0.09201   -0.00550   -0.13684
 23 Pd    0.05246    0.00700   -0.06297
 24 Pd   -0.10291   -0.00248    0.06187
 25 Pd   -0.02330    0.07120    0.06886
 26 Pd    0.09356    0.08482    0.09110
 27 Au    0.01994   -0.12101    0.05788
 28 Pd   -0.00671   -0.02149    0.03120
 29 Au    0.00920    0.01287    0.20349
 30 Pd   -0.04823    0.05080    0.05045
 31 Pd   -0.05704   -0.00498    0.01383
 32 Pd   -0.02440    0.02959   -0.05608
 33 Au    0.01551   -0.05350   -0.18086
 34 Au   -0.04447    0.02837   -0.15911
 35 Pd    0.07548    0.03774    0.04174
 36 Pd    0.08550    0.02813    0.05656
 37 Pd    0.01682   -0.05314   -0.07067
 38 Pd   -0.05415   -0.06818   -0.06959
 39 Au    0.04129    0.04589   -0.19624
 40 Pd    0.00895    0.07189    0.17082
 41 Pd    0.03737   -0.02110    0.07171
 42 Pd    0.06857    0.00519    0.03041
 43 Pd    0.02572   -0.04341   -0.01674
 44 Pd   -0.01199   -0.00177   -0.08167
 45 Pd   -0.01686    0.01641   -0.05325
 46 Pd    0.05571   -0.08080   -0.00345
 47 Pd    0.02599   -0.01830    0.00466
 48 Pd    0.06200    0.03192   -0.05563
 49 Pd   -0.02328   -0.01647   -0.09127
 50 Pd    0.02982   -0.00869    0.02088
 51 Pd   -0.03349   -0.06615   -0.02601
 52 Pd    0.08466   -0.00834   -0.04933
 53 Pd   -0.01527   -0.08035    0.02536
 54 Au   -0.02068   -0.04161    0.03894
 55 Au    0.09482    0.04189    0.02955
 56 Pd   -0.00385    0.01953    0.02879
 57 Pd   -0.03969   -0.06348    0.11622
 58 Pd    0.01905   -0.04009    0.08198
 59 Pd    0.03646   -0.00861    0.03422
 60 Pd   -0.02760    0.01035   -0.02690
 61 Pd   -0.01523    0.00515   -0.04392
 62 Pd    0.06877   -0.01508    0.03506
 63 Pd    0.06080   -0.03647   -0.00179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723740    0.024057    9.976660    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121392    2.474193    9.999617    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549705   -0.002262    9.990590    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.926027    2.446583   10.006389    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.341218    3.289226   12.329911    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940126    0.846761   12.299923    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541396    3.293907   12.331029    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131835    0.845001   12.318967    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527192    1.672762   14.645635    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.928532    4.099094   14.639529    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359817    1.648418   14.649773    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.792441    4.100577   14.629696    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222181    4.914651   16.959934    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.797658    2.444512   17.042618    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.355312    4.932750   16.955541    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936427    2.465285   16.944221    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.509164    4.894529   10.013443    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.945713    7.359884    9.904726    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.373015    4.917967    9.929086    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.828713    7.384533    9.984554    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.210444    8.189584   12.309688    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790603    5.732908   12.309141    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.374778    8.179076   12.332010    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.938642    5.712021   12.349796    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.353418    6.561436   14.650777    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779762    9.016168   14.669701    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205655    6.556398   14.642258    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.623216    9.026007   14.644572    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387270    0.004132   16.962884    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634814    7.355212   17.041029    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517095    0.026788   16.962532    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769375    7.371996   16.948063    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.340742   -0.004469    9.968847    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.798609    2.468513    9.904596    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.875318   -0.002879    9.902401    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.316634    2.472855   10.006252    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713302    3.280054   12.333187    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292936    0.838314   12.336721    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231391    3.275878   12.320632    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797243    0.835154   12.342608    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.247679    1.623973   14.645896    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.662306    4.082791   14.650706    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701694    1.647556   14.650724    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.126427    4.092835   14.629098    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539057    4.913772   16.926139    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118242    2.458769   16.929621    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.714212    4.889348   16.940232    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.304576    2.455010   16.944720    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.236226    4.926863    9.987053    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.620793    7.377056    9.974119    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716149    4.904500   10.001564    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107503    7.344971    9.986772    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547873    8.163155   12.355733    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.148209    5.703841   12.329405    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.058309    8.177244   12.299750    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.631585    5.714399   12.316531    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.086284    6.521930   14.648701    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.499567    8.996851   14.675697    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540506    6.545654   14.643369    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953719    9.010810   14.650822    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.699735    0.001282   16.932572    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957135    7.372253   16.930218    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.878619   -0.013708   16.945581    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.146888    7.366645   16.941667    ( 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 18:21:33  -189.649788  -2.10
iter:   2 18:24:16  -207.501469  -1.66  -2.01
iter:   3 18:26:56  -186.631085  -2.19  -1.70
iter:   4 18:29:35  -185.471086  -2.93  -2.36
iter:   5 18:32:14  -185.345132  -3.56  -2.71
iter:   6 18:34:55  -185.327529c -3.96  -2.86
iter:   7 18:37:36  -185.302923c -4.42  -2.92
iter:   8 18:40:17  -185.295533c -4.54  -3.08
iter:   9 18:43:01  -185.293304c -4.65  -3.20
iter:  10 18:45:45  -185.294456c -4.94  -3.30
iter:  11 18:48:28  -185.290362c -5.32  -3.29
iter:  12 18:51:11  -185.288667c -5.58  -3.45
iter:  13 18:53:48  -185.288895c -5.45  -3.58
iter:  14 18:56:48  -185.288208c -5.73  -3.67
iter:  15 18:59:48  -185.287843c -6.20  -3.74
iter:  16 19:02:41  -185.287594c -6.30  -3.84
iter:  17 19:05:34  -185.288790c -6.00  -3.80
iter:  18 19:08:26  -185.287217c -6.19  -3.82
iter:  19 19:11:18  -185.287152c -6.42  -4.03c
iter:  20 19:14:11  -185.287158c -6.85  -4.25c
iter:  21 19:17:05  -185.287201c -7.03  -4.23c
iter:  22 19:19:59  -185.287220c -7.21  -4.41c
iter:  23 19:22:52  -185.287536c -6.89  -4.47c
iter:  24 19:25:44  -185.287331c -7.58c -4.45c

Converged after 24 iterations.

Dipole moment: (-32.342553, -0.989626, 0.018938) |e|*Ang

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

Kinetic:       -328.098707
Potential:      +53.026928
External:        +0.000000
XC:             +96.091237
Entropy (-ST):   -3.543051
Local:           -4.535263
--------------------------
Free energy:   -187.058856
Extrapolated:  -185.287331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47026    1.49693
  0   478     -0.44491    1.39561
  0   479     -0.43590    1.35696
  0   480     -0.42513    1.30909

  1   477     -0.38774    1.13183
  1   478     -0.37681    1.07782
  1   479     -0.37228    1.05525
  1   480     -0.35743    0.98106


Fermi level: -0.36122

No gap

Forces in eV/Ang:
  0 Pd    0.01597   -0.00565    0.00178
  1 Pd    0.00005   -0.00629   -0.01864
  2 Pd   -0.02603    0.00379   -0.04114
  3 Pd   -0.00345    0.02781   -0.01802
  4 Pd    0.04539    0.01210   -0.07850
  5 Pd    0.05776   -0.03097    0.06401
  6 Pd    0.00978   -0.01581    0.01793
  7 Au   -0.01997   -0.06775    0.00987
  8 Pd    0.03174   -0.05414   -0.02496
  9 Pd    0.05154    0.00626   -0.00123
 10 Pd    0.03564   -0.01434    0.03215
 11 Au    0.01442   -0.00258    0.02050
 12 Pd   -0.00932   -0.01313    0.01433
 13 Au    0.00419    0.01020    0.14792
 14 Pd   -0.00549   -0.01931    0.02645
 15 Pd    0.00244    0.01256    0.04085
 16 Pd    0.01589   -0.00247    0.00409
 17 Au   -0.00632    0.02059   -0.09729
 18 Au   -0.00651   -0.01434   -0.10365
 19 Pd   -0.01927    0.02554   -0.03243
 20 Pd   -0.01491    0.01066    0.03908
 21 Pd   -0.01143   -0.03731   -0.01639
 22 Au    0.00041    0.01131   -0.08974
 23 Pd    0.04317    0.03744   -0.10015
 24 Pd    0.04240   -0.03085   -0.05773
 25 Pd    0.01080    0.00933   -0.04804
 26 Pd    0.00989   -0.01246    0.03868
 27 Au    0.01833    0.00280    0.05287
 28 Pd   -0.01963   -0.01627    0.04195
 29 Au    0.01158    0.00705    0.11044
 30 Pd    0.00318    0.00381    0.03234
 31 Pd    0.00122   -0.00771    0.02930
 32 Pd    0.02358    0.00054   -0.01792
 33 Au   -0.00592    0.01010   -0.10254
 34 Au   -0.00682   -0.02056   -0.06800
 35 Pd    0.01848    0.00553    0.02501
 36 Pd   -0.01124   -0.00765    0.04047
 37 Pd   -0.02315   -0.04333   -0.05177
 38 Pd   -0.05101    0.00417   -0.03127
 39 Au   -0.00397   -0.02900   -0.05858
 40 Pd   -0.05491    0.01041    0.04629
 41 Pd   -0.03743    0.02042   -0.00888
 42 Pd   -0.00125   -0.02238   -0.03855
 43 Pd   -0.01989    0.01612   -0.00393
 44 Pd   -0.02298   -0.00069    0.02652
 45 Pd   -0.01079    0.00857    0.04327
 46 Pd    0.02016   -0.00454    0.03395
 47 Pd   -0.00788   -0.01511    0.06793
 48 Pd    0.01332   -0.00261   -0.03074
 49 Pd    0.01696   -0.01137   -0.04553
 50 Pd   -0.00922    0.01331   -0.00603
 51 Pd   -0.00167   -0.00144    0.01085
 52 Pd   -0.01286    0.02868   -0.10257
 53 Pd   -0.01197    0.04791    0.03025
 54 Au    0.04834    0.05403    0.01709
 55 Au   -0.03535    0.00625    0.03541
 56 Pd   -0.03894    0.03042    0.05461
 57 Pd   -0.04376    0.03642   -0.05250
 58 Pd   -0.01182   -0.00435   -0.03100
 59 Pd    0.01139    0.02119   -0.05702
 60 Pd   -0.02048    0.00993    0.05030
 61 Pd   -0.01015    0.00743    0.05547
 62 Pd    0.02395    0.01645    0.07973
 63 Pd   -0.01058   -0.03425    0.06306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.729222    0.026001    9.975099    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121665    2.475970    9.997274    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547264   -0.002014    9.983665    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.921080    2.448964   10.005324    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.343155    3.293023   12.318599    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.945073    0.845899   12.304994    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541628    3.293905   12.335121    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130092    0.839172   12.321364    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527688    1.671396   14.643781    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.931079    4.100527   14.642403    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363358    1.650052   14.659247    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.793612    4.096909   14.636331    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221058    4.911823   16.962351    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.798809    2.445701   17.072536    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.351886    4.931926   16.958595    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934025    2.468523   16.948175    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.507402    4.891174   10.016276    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.944513    7.360284    9.880868    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.370603    4.917688    9.907288    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.829716    7.389751    9.978725    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209081    8.191438   12.314388    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785880    5.727829   12.302765    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.372258    8.179342   12.318873    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.943628    5.714997   12.338701    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.354000    6.558321   14.646761    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779182    9.019579   14.668514    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208534    6.557349   14.649933    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625120    9.024455   14.653281    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385513    0.001944   16.969708    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.636539    7.355068   17.066656    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.514457    0.030654   16.968667    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765960    7.370930   16.951756    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.340085   -0.003993    9.962805    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.798493    2.469225    9.880120    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.874180   -0.004849    9.882472    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.323397    2.475706   10.010827    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.715014    3.280136   12.340797    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291320    0.833233   12.330228    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225152    3.274576   12.315374    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797918    0.834100   12.332524    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.243871    1.625959   14.656824    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.661010    4.083701   14.652819    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703263    1.645725   14.648203    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125117    4.093440   14.627836    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535923    4.913567   16.925321    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116291    2.460334   16.931823    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719008    4.884731   16.943426    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305947    2.452535   16.952564    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.241099    4.928321    9.980907    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.621231    7.375651    9.964260    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716893    4.905076   10.001499    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.105379    7.340967    9.986372    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549136    8.164192   12.345164    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.148504    5.705187   12.334685    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.064060    8.181580   12.301470    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.629611    5.714704   12.321531    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.084154    6.523661   14.657195    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.495503    8.998543   14.675662    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539629    6.543524   14.642507    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955649    9.013175   14.646182    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696360    0.002843   16.936530    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955409    7.373291   16.934176    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.884360   -0.013190   16.955696    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.149206    7.361155   16.948521    ( 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 19:29:59  -185.894300  -2.72
iter:   2 19:32:52  -186.973664  -2.67  -2.42
iter:   3 19:35:45  -185.976615  -2.97  -2.22
iter:   4 19:38:36  -185.330042  -3.88  -2.42
iter:   5 19:41:28  -185.322850  -4.57  -3.14
iter:   6 19:44:21  -185.319671c -4.70  -3.22
iter:   7 19:47:13  -185.315753c -5.10  -3.31
iter:   8 19:50:06  -185.314686c -5.13  -3.47
iter:   9 19:52:59  -185.314183c -5.71  -3.60
iter:  10 19:55:53  -185.314285c -5.92  -3.66
iter:  11 19:58:46  -185.315461c -5.66  -3.72
iter:  12 20:01:39  -185.314497c -5.86  -3.55
iter:  13 20:04:29  -185.313408c -6.23  -3.83
iter:  14 20:07:19  -185.313392c -6.67  -4.00c
iter:  15 20:10:11  -185.313248c -6.96  -4.10c
iter:  16 20:13:02  -185.313139c -6.86  -4.14c
iter:  17 20:15:55  -185.312942c -6.58  -4.22c
iter:  18 20:18:48  -185.313205c -6.84  -4.12c
iter:  19 20:21:42  -185.312978c -7.22  -4.21c
iter:  20 20:24:34  -185.312966c -7.49c -4.45c

Converged after 20 iterations.

Dipole moment: (-31.246352, -1.356416, 0.018594) |e|*Ang

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

Kinetic:       -334.704050
Potential:      +58.587763
External:        +0.000000
XC:             +97.114555
Entropy (-ST):   -3.537881
Local:           -4.542293
--------------------------
Free energy:   -187.081906
Extrapolated:  -185.312966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47361    1.49693
  0   478     -0.44863    1.39718
  0   479     -0.43938    1.35756
  0   480     -0.42978    1.31496

  1   477     -0.39051    1.12898
  1   478     -0.37995    1.07675
  1   479     -0.37581    1.05614
  1   480     -0.35959    0.97512


Fermi level: -0.36457

No gap

Forces in eV/Ang:
  0 Pd   -0.01932   -0.00097   -0.02687
  1 Pd   -0.00021   -0.02156    0.00653
  2 Pd    0.00546    0.00832    0.00090
  3 Pd    0.01865    0.00144   -0.00646
  4 Pd    0.05252   -0.01644   -0.04565
  5 Pd    0.03294   -0.02511    0.03516
  6 Pd    0.02443   -0.03088    0.01026
  7 Au    0.02074   -0.01379   -0.03350
  8 Pd    0.05565   -0.04549    0.00385
  9 Pd    0.05609   -0.00318   -0.04659
 10 Pd    0.04946   -0.01119    0.00873
 11 Au    0.00534    0.00270   -0.01065
 12 Pd    0.00582    0.01002    0.02460
 13 Au   -0.01381   -0.00909    0.07001
 14 Pd    0.00487   -0.00884    0.02802
 15 Pd    0.01326   -0.00805    0.03616
 16 Pd    0.02177    0.02468   -0.00477
 17 Au   -0.00688    0.01540   -0.04953
 18 Au    0.02054   -0.00084   -0.05212
 19 Pd   -0.01068   -0.01219   -0.02095
 20 Pd    0.02325   -0.02404    0.00814
 21 Pd    0.02207   -0.01068   -0.01430
 22 Au    0.00824   -0.03186   -0.03364
 23 Pd    0.01762    0.02953   -0.08647
 24 Pd    0.04801    0.00822   -0.06019
 25 Pd    0.00492   -0.04647   -0.02252
 26 Pd   -0.01423   -0.00668    0.03761
 27 Au    0.00113   -0.00419    0.05227
 28 Pd    0.00408   -0.00111    0.03953
 29 Au   -0.00878   -0.00343    0.04096
 30 Pd    0.00476   -0.01555    0.01857
 31 Pd    0.01550    0.00048    0.00698
 32 Pd    0.00979   -0.00092   -0.00469
 33 Au    0.00678    0.00638   -0.03853
 34 Au    0.00606    0.00158   -0.02567
 35 Pd   -0.01756   -0.01350    0.01728
 36 Pd   -0.03606   -0.01674    0.00650
 37 Pd   -0.05944   -0.00176   -0.02847
 38 Pd   -0.03681   -0.00309   -0.01778
 39 Au    0.01582    0.02247   -0.02125
 40 Pd   -0.05843   -0.01216    0.00117
 41 Pd   -0.04776   -0.00293   -0.00150
 42 Pd   -0.04307   -0.01027   -0.01101
 43 Pd   -0.00730    0.00969    0.01668
 44 Pd   -0.00596   -0.00013    0.04063
 45 Pd    0.00070   -0.00925    0.03693
 46 Pd   -0.01835    0.01667    0.03922
 47 Pd   -0.01313    0.00123    0.04763
 48 Pd   -0.01220   -0.00165   -0.00510
 49 Pd    0.01919    0.00418    0.02408
 50 Pd   -0.01641    0.01654    0.01190
 51 Pd    0.00623    0.01102    0.00709
 52 Pd   -0.00241    0.02037   -0.08186
 53 Pd   -0.01846    0.05988    0.01436
 54 Au   -0.02855    0.00465   -0.00201
 55 Au   -0.03737    0.03481   -0.00172
 56 Pd   -0.04564    0.04484    0.05673
 57 Pd    0.01912    0.03644   -0.01904
 58 Pd    0.01039    0.04333   -0.04451
 59 Pd   -0.02047   -0.01071   -0.04295
 60 Pd    0.00307   -0.00605    0.03328
 61 Pd   -0.00088    0.00351    0.02138
 62 Pd   -0.02091   -0.00100    0.03436
 63 Pd   -0.01714    0.00494    0.04013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.730949    0.028163    9.969225    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121969    2.474830    9.997126    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547209   -0.000626    9.979116    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.919067    2.449924   10.004435    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.350994    3.293684   12.303653    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951856    0.842810   12.311648    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544931    3.289835   12.339928    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132832    0.835120   12.317961    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534763    1.666351   14.644056    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.939508    4.101149   14.638435    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373144    1.651417   14.669349    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.794721    4.092687   14.641332    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221232    4.911074   16.967832    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.797584    2.445165   17.105593    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.349459    4.930723   16.964423    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.933535    2.469940   16.955460    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.508095    4.891735   10.018353    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.942845    7.361710    9.854211    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.371604    4.918482    9.882736    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.830121    7.391658    9.971359    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212708    8.188921   12.318250    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784647    5.723143   12.293977    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.370378    8.173749   12.304554    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949417    5.720743   12.318830    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.359249    6.558357   14.636758    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.778698    9.015302   14.666825    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209264    6.558593   14.662033    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.626322    9.020993   14.667675    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385498    0.000373   16.980581    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.636176    7.354162   17.093075    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.512212    0.031916   16.976156    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764783    7.370378   16.954922    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.339690   -0.003438    9.956908    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.799950    2.469864    9.854978    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.874030   -0.005059    9.862052    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.326468    2.476173   10.016973    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712075    3.278131   12.347297    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281437    0.829961   12.321543    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215461    3.271993   12.308553    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.801737    0.838731   12.320837    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.233662    1.625978   14.666323    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.654241    4.082817   14.655645    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698382    1.643550   14.646338    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123985    4.094333   14.629455    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533136    4.913377   16.929100    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115007    2.459971   16.937182    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719895    4.882704   16.951021    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305683    2.451065   16.964134    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.243465    4.929818    9.975484    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623696    7.375461    9.960642    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715632    4.907561   10.003901    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104227    7.338564    9.986374    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551378    8.166967   12.326780    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.146176    5.713031   12.340559    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.061964    8.183159   12.302248    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.624423    5.720805   12.324309    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.076633    6.531271   14.671741    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.496726    9.003594   14.676285    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541319    6.548511   14.636804    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953844    9.012416   14.638126    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.694552    0.002875   16.942794    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954054    7.374487   16.938061    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.885625   -0.013851   16.966865    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.149626    7.358336   16.958142    ( 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 20:28:48  -186.301275  -2.49
iter:   2 20:31:45  -188.407986  -2.49  -2.31
iter:   3 20:34:39  -186.094383  -2.75  -2.13
iter:   4 20:37:22  -185.374261  -3.64  -2.39
iter:   5 20:39:47  -185.346594  -4.34  -2.96
iter:   6 20:42:36  -185.340222c -4.53  -3.11
iter:   7 20:45:26  -185.337954c -4.66  -3.17
iter:   8 20:48:16  -185.332153c -4.81  -3.29
iter:   9 20:51:05  -185.331746c -5.59  -3.48
iter:  10 20:53:35  -185.331293c -5.66  -3.54
iter:  11 20:55:39  -185.332475c -5.42  -3.59
iter:  12 20:57:45  -185.330636c -5.88  -3.70
iter:  13 20:59:51  -185.330509c -6.24  -3.80
iter:  14 21:01:56  -185.330493c -6.41  -3.93
iter:  15 21:04:01  -185.330287c -6.40  -3.99
iter:  16 21:06:05  -185.330013c -6.67  -4.09c
iter:  17 21:08:10  -185.330152c -6.89  -4.20c
iter:  18 21:10:16  -185.329972c -7.16  -4.24c
iter:  19 21:12:22  -185.330054c -7.17  -4.32c
iter:  20 21:14:28  -185.330063c -7.16  -4.35c
iter:  21 21:16:34  -185.330075c -7.19  -4.48c
iter:  22 21:18:42  -185.330026c -7.66c -4.56c

Converged after 22 iterations.

Dipole moment: (-29.974705, -1.700748, 0.018068) |e|*Ang

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

Kinetic:       -340.123669
Potential:      +62.995630
External:        +0.000000
XC:             +98.128073
Entropy (-ST):   -3.531097
Local:           -4.564511
--------------------------
Free energy:   -187.095574
Extrapolated:  -185.330026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47791    1.49987
  0   478     -0.45186    1.39599
  0   479     -0.44333    1.35942
  0   480     -0.43459    1.32081

  1   477     -0.39399    1.12882
  1   478     -0.38340    1.07642
  1   479     -0.37879    1.05347
  1   480     -0.36203    0.96974


Fermi level: -0.36808

No gap

Forces in eV/Ang:
  0 Pd   -0.03139   -0.01679   -0.02686
  1 Pd   -0.00097   -0.00053    0.03238
  2 Pd    0.01815   -0.00298    0.03091
  3 Pd    0.03518   -0.00353   -0.00409
  4 Pd    0.01420   -0.01422   -0.00165
  5 Pd    0.02321   -0.01430    0.01333
  6 Pd    0.01261    0.01555   -0.00673
  7 Au   -0.01559   -0.01227   -0.00805
  8 Pd    0.01763   -0.02050    0.03399
  9 Pd    0.01595    0.01360   -0.04756
 10 Pd    0.01194   -0.02658   -0.01920
 11 Au   -0.00111    0.03577   -0.01917
 12 Pd    0.00343   -0.00278    0.03919
 13 Au   -0.00661   -0.00092    0.01016
 14 Pd    0.01177    0.00062   -0.00524
 15 Pd    0.01112   -0.01379    0.01350
 16 Pd    0.01200    0.01771   -0.00429
 17 Au    0.01043    0.01472   -0.03355
 18 Au    0.02505   -0.00044   -0.03369
 19 Pd   -0.00452   -0.01799   -0.01784
 20 Pd   -0.01605   -0.00738   -0.01094
 21 Pd    0.04153    0.00536    0.00323
 22 Au    0.03740    0.02718   -0.01355
 23 Pd   -0.02557   -0.02628   -0.03395
 24 Pd    0.02120   -0.00563   -0.01997
 25 Pd   -0.00893   -0.01507   -0.01741
 26 Pd   -0.02341   -0.03241    0.00310
 27 Au    0.00913    0.02141    0.02702
 28 Pd    0.01169    0.00174    0.04393
 29 Au   -0.00921   -0.00061    0.01150
 30 Pd    0.00477   -0.02136    0.00549
 31 Pd    0.00918    0.00348    0.00446
 32 Pd    0.01486    0.00143    0.00624
 33 Au    0.00447    0.00606   -0.01737
 34 Au    0.00181    0.00872   -0.01623
 35 Pd   -0.03284   -0.00993   -0.01144
 36 Pd   -0.03281    0.00701   -0.01369
 37 Pd    0.00935    0.00788    0.00917
 38 Pd    0.02137    0.03619    0.00906
 39 Au   -0.02612   -0.02378    0.00999
 40 Pd   -0.00289   -0.01445   -0.01638
 41 Pd   -0.01773   -0.00451    0.00149
 42 Pd   -0.03121   -0.01505    0.01258
 43 Pd    0.00079    0.01051    0.03168
 44 Pd    0.00913   -0.00069   -0.00327
 45 Pd    0.00293   -0.01564   -0.00703
 46 Pd   -0.03281    0.01762    0.02249
 47 Pd   -0.01780    0.00529    0.01196
 48 Pd   -0.02407   -0.00684   -0.00594
 49 Pd    0.00362    0.01554    0.03701
 50 Pd   -0.00466   -0.00165    0.04249
 51 Pd    0.01147    0.02787   -0.00949
 52 Pd   -0.03153    0.01980   -0.04218
 53 Pd   -0.01329    0.00529    0.00862
 54 Au    0.00586    0.02776    0.01882
 55 Au   -0.01371   -0.03755    0.01597
 56 Pd   -0.01185    0.00308    0.02625
 57 Pd    0.02180    0.00663   -0.02222
 58 Pd    0.00980    0.01847   -0.02703
 59 Pd   -0.01177   -0.00154   -0.01331
 60 Pd    0.00647   -0.00475   -0.01212
 61 Pd    0.00843   -0.00892   -0.03151
 62 Pd   -0.02937   -0.00359    0.00285
 63 Pd   -0.01827    0.02347    0.01139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.728369    0.026899    9.964125    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122038    2.474823   10.000991    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549208   -0.000553    9.980794    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.922129    2.449983   10.003727    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355376    3.292717   12.296966    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957173    0.840014   12.315413    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547171    3.290602   12.341006    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131424    0.831811   12.316413    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538488    1.662685   14.648286    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944076    4.103273   14.632245    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.378258    1.649392   14.672054    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.794936    4.094324   14.642486    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221382    4.909865   16.974547    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796622    2.445407   17.120059    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.349781    4.930260   16.965538    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934468    2.469176   16.959564    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.509507    4.893563   10.018982    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.943870    7.363748    9.839272    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.374498    4.919037    9.868690    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.829746    7.390638    9.966314    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211996    8.187603   12.318630    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788225    5.721859   12.289993    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.373558    8.175543   12.296187    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948933    5.719626   12.306842    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362855    6.557345   14.631299    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.777303    9.012914   14.664343    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207638    6.555668   14.667413    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.628242    9.021327   14.676542    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.386708   -0.000267   16.990127    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635094    7.354048   17.105508    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.511696    0.030109   16.979930    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765051    7.370531   16.956860    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.341480   -0.002755    9.955219    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.801072    2.470311    9.842517    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873651   -0.003884    9.851711    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.324136    2.475472   10.018051    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707817    3.278632   12.348464    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279553    0.828970   12.318796    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214142    3.275086   12.306589    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.800007    0.837345   12.315856    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.229717    1.625052   14.669353    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649936    4.081956   14.657349    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693665    1.640821   14.647314    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123832    4.095614   14.633758    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533115    4.913210   16.929254    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114720    2.458127   16.937782    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716754    4.883472   16.956469    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.303508    2.450966   16.969830    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.241868    4.929701    9.972247    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624836    7.377084    9.962917    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714863    4.908159   10.010181    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104986    7.340701    9.985021    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548854    8.170547   12.314317    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.143447    5.715723   12.343944    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.062237    8.187202   12.305473    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.621823    5.718475   12.327799    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.072374    6.534536   14.680250    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.498989    9.005642   14.674357    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543179    6.551926   14.632230    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952302    9.012076   14.633815    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.694353    0.002475   16.943362    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954460    7.373843   16.935315    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.883202   -0.014495   16.971710    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.147939    7.359774   16.963067    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:22:26  -185.607798  -2.99
iter:   2 21:24:33  -185.838643  -3.09  -2.60
iter:   3 21:26:38  -185.717713c -3.37  -2.52
iter:   4 21:28:43  -185.345414  -4.03  -2.50
iter:   5 21:30:48  -185.340310c -4.91  -3.22
iter:   6 21:32:53  -185.337155c -5.05  -3.37
iter:   7 21:34:58  -185.335785c -5.18  -3.50
iter:   8 21:37:03  -185.335565c -5.64  -3.65
iter:   9 21:39:09  -185.335285c -6.13  -3.72
iter:  10 21:41:15  -185.336530c -5.88  -3.77
iter:  11 21:43:21  -185.335410c -6.05  -3.73
iter:  12 21:45:26  -185.335190c -6.47  -3.95
iter:  13 21:47:30  -185.335303c -6.70  -4.08c
iter:  14 21:49:34  -185.335179c -7.08  -4.12c
iter:  15 21:51:39  -185.335071c -7.02  -4.19c
iter:  16 21:53:44  -185.335237c -7.03  -4.26c
iter:  17 21:55:53  -185.334996c -7.07  -4.19c
iter:  18 21:58:11  -185.334971c -7.22  -4.40c
iter:  19 22:00:56  -185.335017c -7.53c -4.51c

Converged after 19 iterations.

Dipole moment: (-29.715830, -1.699348, 0.015547) |e|*Ang

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

Kinetic:       -343.384847
Potential:      +65.729878
External:        +0.000000
XC:             +98.650993
Entropy (-ST):   -3.527983
Local:           -4.567049
--------------------------
Free energy:   -187.099008
Extrapolated:  -185.335017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.48026    1.50196
  0   478     -0.45332    1.39459
  0   479     -0.44503    1.35903
  0   480     -0.43614    1.31971

  1   477     -0.39594    1.12959
  1   478     -0.38552    1.07809
  1   479     -0.37959    1.04856
  1   480     -0.36359    0.96860


Fermi level: -0.36987

No gap

Forces in eV/Ang:
  0 Pd   -0.01492    0.00018   -0.02737
  1 Pd    0.00381    0.00323    0.03252
  2 Pd    0.01336    0.00256    0.03281
  3 Pd    0.02107   -0.00385    0.00478
  4 Pd    0.00097   -0.00214    0.01565
  5 Pd   -0.03350    0.01295    0.01286
  6 Pd   -0.01299   -0.00519    0.00758
  7 Au    0.01133    0.04118    0.02024
  8 Pd   -0.01114    0.01284    0.00738
  9 Pd   -0.01464   -0.00106   -0.02035
 10 Pd   -0.00525   -0.00124   -0.00921
 11 Au   -0.00951    0.00284   -0.00826
 12 Pd   -0.00579   -0.00189    0.02875
 13 Au   -0.00832    0.00317   -0.03629
 14 Pd    0.00252    0.00248   -0.01829
 15 Pd    0.00838   -0.00270   -0.01073
 16 Pd    0.00299    0.00892   -0.00928
 17 Au    0.00955   -0.00048   -0.00019
 18 Au    0.00711    0.00048    0.00415
 19 Pd    0.00994   -0.01205   -0.01373
 20 Pd    0.00897   -0.00659    0.00887
 21 Pd   -0.00096    0.01790    0.00364
 22 Au   -0.01517   -0.01491    0.01464
 23 Pd   -0.00819    0.00095   -0.00110
 24 Pd   -0.01015    0.01014   -0.01994
 25 Pd    0.00026   -0.00537   -0.00187
 26 Pd   -0.00359   -0.00147   -0.00335
 27 Au   -0.00737    0.00177    0.00497
 28 Pd    0.01143    0.00739    0.02255
 29 Au   -0.01242    0.00004   -0.01199
 30 Pd   -0.00147   -0.01837    0.00536
 31 Pd    0.00038    0.00348   -0.00049
 32 Pd    0.00484   -0.00056    0.00152
 33 Au    0.00257    0.00168    0.01407
 34 Au    0.00168    0.01283   -0.00041
 35 Pd   -0.02182   -0.00518   -0.02020
 36 Pd    0.00914   -0.00976    0.00975
 37 Pd    0.00601    0.01886    0.02117
 38 Pd    0.01194   -0.00962    0.01787
 39 Au    0.01322    0.01848    0.01704
 40 Pd    0.00971   -0.00267   -0.02384
 41 Pd    0.01622   -0.01241    0.02271
 42 Pd   -0.00171    0.00657    0.01004
 43 Pd    0.00051   -0.00217    0.01560
 44 Pd    0.01543    0.00181   -0.02230
 45 Pd    0.00230   -0.00693   -0.01564
 46 Pd   -0.01652    0.00981    0.00640
 47 Pd   -0.01145   -0.00152   -0.01068
 48 Pd   -0.00478    0.00103   -0.00039
 49 Pd    0.00266    0.00557    0.04757
 50 Pd    0.00296   -0.00044    0.03118
 51 Pd    0.00144    0.01612   -0.00688
 52 Pd    0.01017   -0.00811   -0.00634
 53 Pd   -0.00729   -0.00859    0.01518
 54 Au   -0.01954   -0.03099    0.02116
 55 Au    0.01697    0.00902    0.01542
 56 Pd    0.00920   -0.01658    0.00338
 57 Pd    0.01909   -0.01568    0.00338
 58 Pd    0.00087    0.00160   -0.01642
 59 Pd   -0.00377   -0.01261   -0.00749
 60 Pd    0.00035   -0.00950   -0.02212
 61 Pd    0.00559   -0.01232   -0.04388
 62 Pd   -0.01537   -0.00703   -0.02156
 63 Pd   -0.00226    0.01362   -0.01377

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    53.171    53.170   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    298.217   298.217   1.2% |
Hamiltonian:                                31.454     0.147   0.0% |
 Atomic:                                     5.332     3.572   0.0% |
  XC Correction:                             1.760     1.760   0.0% |
 Calculate atomic Hamiltonians:             19.632    19.632   0.1% |
 Communicate:                                0.005     0.005   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.092     0.092   0.0% |
 XC 3D grid:                                 6.244     6.244   0.0% |
LCAO initialization:                       190.299     0.370   0.0% |
 LCAO eigensolver:                           8.382     0.002   0.0% |
  Calculate projections:                     0.106     0.106   0.0% |
  DenseAtomicCorrection:                     0.080     0.080   0.0% |
  Distribute overlap matrix:                 0.334     0.334   0.0% |
  Orbital Layouts:                           0.925     0.925   0.0% |
  Potential matrix:                          6.874     6.874   0.0% |
  Sum over cells:                            0.061     0.061   0.0% |
 LCAO to grid:                             179.584   179.584   0.7% |
 Set positions (LCAO WFS):                   1.963     0.445   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.105     1.105   0.0% |
  ST tci:                                    0.336     0.336   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.530     0.530   0.0% |
Redistribute:                                0.094     0.094   0.0% |
SCF-cycle:                               23917.556   975.952   4.0% |-|
 Davidson:                               20645.886  4232.509  17.2% |------|
  Apply H:                                1677.179  1643.821   6.7% |--|
   HMM T:                                   33.358    33.358   0.1% |
  Subspace diag:                          3311.094     0.054   0.0% |
   calc_h_matrix:                         2285.069   639.758   2.6% ||
    Apply H:                              1645.311  1611.806   6.6% |--|
     HMM T:                                 33.505    33.505   0.1% |
   diagonalize:                            107.473   107.473   0.4% |
   rotate_psi:                             918.498   918.498   3.7% ||
  calc. matrices:                         7337.692  4023.684  16.4% |------|
   Apply H:                               3314.008  3247.751  13.2% |----|
    HMM T:                                  66.256    66.256   0.3% |
  diagonalize:                            2409.012  2409.012   9.8% |---|
  rotate_psi:                             1678.401  1678.401   6.8% |--|
 Density:                                 1456.079     0.012   0.0% |
  Atomic density matrices:                   3.883     3.883   0.0% |
  Mix:                                     609.178   609.178   2.5% ||
  Multipole moments:                         0.163     0.163   0.0% |
  Pseudo density:                          842.843   842.832   3.4% ||
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              762.725     3.163   0.0% |
  Atomic:                                  136.853    95.875   0.4% |
   XC Correction:                           40.977    40.977   0.2% |
  Calculate atomic Hamiltonians:           476.953   476.953   1.9% ||
  Communicate:                               0.186     0.186   0.0% |
  Poisson:                                   1.708     1.708   0.0% |
  XC 3D grid:                              143.862   143.862   0.6% |
 Orthonormalize:                            76.914     0.004   0.0% |
  calc_s_matrix:                            13.083    13.083   0.1% |
  inverse-cholesky:                          2.941     2.941   0.0% |
  projections:                              42.870    42.870   0.2% |
  rotate_psi_s:                             18.017    18.017   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      92.146    92.146   0.4% |
-------------------------------------------------------------------
Total:                                             24583.468 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 22:01:47 2023
