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

User:   lacmarco@node056.cluster
Date:   Mon Mar 27 18:53:27 2023
Arch:   x86_64
Pid:    87534
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: 254.37 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Pd     Pd               
                 Pd     Au    APd    PPd    Au     Pd       
                                                            
            Pd     Pd    PAu    PPd    Pd     Pd            
       Au     Pd    PPd    PPd    Au     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PAu    APd    PPd    Pd                
                                                            
                Au    PPd    APd    PPd    Pd               
           Pd    PPd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     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 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Pd    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 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 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 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 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 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 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 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     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 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 19:01:19  -239.927763
iter:   2 19:04:08  -223.309059  -1.33  -1.20
iter:   3 19:06:58  -237.174849  -1.21  -1.27
iter:   4 19:09:49  -209.361597  -1.03  -1.26
iter:   5 19:12:39  -200.214080  -0.88  -1.44
iter:   6 19:15:29  -191.637698  -1.94  -1.74
iter:   7 19:18:18  -187.829712  -2.10  -1.81
iter:   8 19:21:10  -186.839566  -2.36  -1.86
iter:   9 19:24:03  -190.485650  -2.07  -1.93
iter:  10 19:26:56  -185.612726  -2.57  -1.90
iter:  11 19:29:48  -185.489479  -3.07  -2.07
iter:  12 19:32:40  -185.452474c -3.02  -2.14
iter:  13 19:35:32  -185.323542c -2.94  -2.21
iter:  14 19:38:23  -185.220427c -3.27  -2.44
iter:  15 19:41:14  -185.320269c -3.47  -2.48
iter:  16 19:44:06  -185.182062c -3.73  -2.51
iter:  17 19:46:57  -185.084034c -3.87  -2.62
iter:  18 19:49:47  -185.065114c -4.20  -2.85
iter:  19 19:52:34  -185.052934c -3.99  -2.94
iter:  20 19:55:22  -185.047563c -4.68  -3.10
iter:  21 19:58:11  -185.047657c -4.45  -3.15
iter:  22 20:01:06  -185.068376c -4.75  -3.18
iter:  23 20:03:57  -185.042624c -4.84  -3.03
iter:  24 20:06:53  -185.041942c -5.44  -3.38
iter:  25 20:09:50  -185.042132c -5.52  -3.42
iter:  26 20:12:45  -185.042064c -5.43  -3.57
iter:  27 20:15:39  -185.041986c -6.17  -3.72
iter:  28 20:18:33  -185.042852c -5.84  -3.78
iter:  29 20:21:27  -185.041916c -6.28  -3.74
iter:  30 20:24:21  -185.041645c -6.05  -3.86
iter:  31 20:27:16  -185.041852c -6.69  -4.07c
iter:  32 20:30:05  -185.041626c -6.50  -4.14c
iter:  33 20:32:55  -185.041564c -6.69  -4.32c
iter:  34 20:35:51  -185.041587c -7.16  -4.39c
iter:  35 20:38:14  -185.041499c -7.53c -4.45c

Converged after 35 iterations.

Dipole moment: (-29.421354, 2.529331, -0.012148) |e|*Ang

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

Kinetic:       -309.710154
Potential:      +37.666504
External:        +0.000000
XC:             +93.216030
Entropy (-ST):   -3.541325
Local:           -4.443217
--------------------------
Free energy:   -186.812162
Extrapolated:  -185.041499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45318    1.44425
  0   478     -0.44011    1.39033
  0   479     -0.42967    1.34520
  0   480     -0.41455    1.27696

  1   477     -0.37482    1.08552
  1   478     -0.36308    1.02702
  1   479     -0.34900    0.95662
  1   480     -0.33998    0.91174


Fermi level: -0.35768

No gap

Forces in eV/Ang:
  0 Pd    0.07661    0.09535    0.04947
  1 Pd    0.08241   -0.04536   -0.01057
  2 Pd   -0.01181    0.00110    0.13847
  3 Pd   -0.01377   -0.00349    0.09940
  4 Pd    0.02896   -0.18933   -0.10223
  5 Pd    0.08188    0.03981   -0.26013
  6 Pd    0.06847   -0.08083   -0.09224
  7 Pd    0.01195   -0.16086   -0.12070
  8 Au   -0.25844    0.06649   -0.22866
  9 Pd    0.05311    0.09230   -0.24597
 10 Pd    0.28197   -0.04429   -0.25178
 11 Au    0.02913   -0.00002   -0.00401
 12 Pd    0.06216    0.05881    0.00142
 13 Pd    0.05599    0.01296    0.06553
 14 Pd    0.19996    0.04369    0.09210
 15 Au    0.20902   -0.10730    0.64716
 16 Pd   -0.13803   -0.15950   -0.09099
 17 Au    0.13069    0.08066   -0.81015
 18 Pd    0.01085   -0.17040   -0.07583
 19 Pd    0.08621    0.12764    0.02803
 20 Pd   -0.07630   -0.04166   -0.08577
 21 Pd    0.08812    0.13136    0.06836
 22 Pd    0.47541    0.19667    0.05233
 23 Au    0.10987   -0.39597    0.20263
 24 Pd    0.22624   -0.03293   -0.04901
 25 Pd   -0.05896   -0.13909   -0.07619
 26 Pd    0.00821    0.00477   -0.07329
 27 Au    0.12001   -0.23532   -0.01622
 28 Pd    0.01668   -0.05736    0.09003
 29 Pd    0.00321   -0.08909    0.00761
 30 Pd   -0.17430   -0.17581    0.18156
 31 Pd    0.14509    0.02119   -0.04223
 32 Pd   -0.00856   -0.00864    0.11384
 33 Pd   -0.06967   -0.12082    0.10679
 34 Pd   -0.06885    0.22391   -0.04771
 35 Pd    0.00228   -0.16521   -0.04721
 36 Au    0.00688   -0.00573   -0.00093
 37 Pd    0.00746    0.12642   -0.09360
 38 Pd   -0.09776   -0.18587    0.05035
 39 Pd   -0.08286    0.16027    0.00628
 40 Pd   -0.04562    0.13325   -0.17338
 41 Pd    0.10720    0.04599    0.08742
 42 Pd   -0.05821    0.08924    0.05063
 43 Pd   -0.16275    0.13006   -0.06905
 44 Au   -0.19112    0.02034    0.47028
 45 Pd   -0.30724   -0.08223    0.07586
 46 Pd   -0.14800   -0.00006   -0.11629
 47 Pd    0.11906    0.13337   -0.08727
 48 Au   -0.02895    0.01272   -0.42101
 49 Pd    0.08010    0.12250    0.10258
 50 Pd    0.16412    0.10815   -0.04875
 51 Pd   -0.24145   -0.05624   -0.08160
 52 Au   -0.39300    0.23475    0.02077
 53 Pd   -0.21798   -0.02328    0.07460
 54 Pd   -0.10682   -0.04871   -0.09636
 55 Pd    0.05446    0.20766    0.18112
 56 Pd    0.04234   -0.11394   -0.03440
 57 Pd   -0.24263    0.00304   -0.07337
 58 Pd   -0.29991   -0.17699   -0.09277
 59 Au    0.28172    0.18134   -0.23091
 60 Pd    0.28420    0.13882    0.10067
 61 Au    0.20893   -0.14971    0.64397
 62 Au   -0.24370    0.25211    0.62433
 63 Pd   -0.28544   -0.02929   -0.01815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709932    0.009535   10.004947    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129277    2.452836    9.998943    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538620    0.000110   10.013847    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957188    2.457023   10.009940    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380225    3.257563   12.306610    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966753    0.823105   12.290820    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546648    3.268413   12.307608    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122231    0.803038   12.304763    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.513956    1.644897   14.610800    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963876    4.104851   14.609068    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.405527    1.633819   14.608488    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.799007    4.095618   14.633264    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221074    4.920625   16.950639    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801693    2.458668   16.957051    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.397325    4.919113   16.959708    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.979467    2.446642   17.015214    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525998    4.898794    9.990901    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.971634    7.380182    9.918985    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378415    4.897704    9.992417    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804715    7.384881   10.002803    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207228    8.187074   12.308256    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804906    5.747004   12.323668    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.424870    8.210908   12.322065    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.969552    5.694271   12.337095    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.399953    6.549699   14.628764    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790198    8.996456   14.626047    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215679    6.553469   14.626336    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.645623    8.986832   14.632043    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378997   -0.005736   16.959500    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633944    7.363207   16.951258    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.522371   -0.017581   16.968654    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810602    7.374235   16.946275    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376473   -0.000864   10.011384    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789127    2.445290   10.010679    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.857857    0.022391    9.995229    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283735    2.440851    9.995279    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702960    3.275923   12.316740    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284253    0.831766   12.307472    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205083    3.257909   12.321867    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787808    0.835151   12.317460    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210297    1.651573   14.616327    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644342    4.100219   14.642407    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696451    1.647172   14.638728    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104761    4.108626   14.626760    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.520689    4.916779   16.997526    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.090312    2.449149   16.958084    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687472    4.914738   16.938869    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.295414    2.470709   16.941771    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.211963    4.916016    9.957899    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641633    7.384366   10.010258    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718684    4.925559    9.995125    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.096891    7.366492    9.991840    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.500500    8.214715   12.318909    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.099238    5.731540   12.324293    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041705    8.186369   12.307197    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.639069    5.754634   12.334944    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056621    6.541598   14.630225    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.446889    9.010669   14.626329    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.509810    6.535293   14.624388    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.986737    9.028498   14.610574    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.730692    0.013882   16.960565    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.979458    7.357145   17.014895    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.840373    0.025211   17.012931    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.092492    7.369187   16.948683    ( 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 20:42:17  -195.285185  -1.53
iter:   2 20:45:09  -222.787602  -1.35  -1.84
iter:   3 20:48:00  -188.085759  -1.92  -1.58
iter:   4 20:50:50  -185.910907  -2.53  -2.18
iter:   5 20:53:26  -185.558823  -3.12  -2.42
iter:   6 20:55:36  -185.576226c -3.03  -2.55
iter:   7 20:57:47  -185.532053c -3.59  -2.54
iter:   8 20:59:56  -185.367338c -3.68  -2.57
iter:   9 21:02:05  -185.336226c -3.86  -2.82
iter:  10 21:04:15  -185.330835c -4.35  -3.00
iter:  11 21:06:40  -185.325545c -4.92  -3.09
iter:  12 21:08:49  -185.322547c -4.96  -3.16
iter:  13 21:10:55  -185.320385c -4.65  -3.24
iter:  14 21:13:00  -185.321645c -5.01  -3.40
iter:  15 21:15:05  -185.320624c -5.48  -3.43
iter:  16 21:17:10  -185.319242c -5.50  -3.59
iter:  17 21:19:15  -185.318903c -5.44  -3.71
iter:  18 21:21:17  -185.318857c -5.76  -3.74
iter:  19 21:23:23  -185.318408c -6.27  -3.78
iter:  20 21:25:30  -185.318400c -6.37  -3.87
iter:  21 21:27:37  -185.318759c -6.27  -3.92
iter:  22 21:29:42  -185.318376c -6.40  -3.92
iter:  23 21:31:46  -185.318380c -6.85  -4.15c
iter:  24 21:33:50  -185.318448c -6.98  -4.22c
iter:  25 21:35:54  -185.318351c -6.83  -4.23c
iter:  26 21:37:59  -185.318366c -7.05  -4.37c
iter:  27 21:40:04  -185.318441c -7.35  -4.46c
iter:  28 21:42:09  -185.318369c -7.48c -4.45c

Converged after 28 iterations.

Dipole moment: (-32.544643, -0.033089, -0.019435) |e|*Ang

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

Kinetic:       -322.108074
Potential:      +47.923957
External:        +0.000000
XC:             +95.155894
Entropy (-ST):   -3.543235
Local:           -4.518528
--------------------------
Free energy:   -187.089986
Extrapolated:  -185.318369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45459    1.42971
  0   478     -0.44394    1.38530
  0   479     -0.43459    1.34481
  0   480     -0.41998    1.27888

  1   477     -0.37911    1.08197
  1   478     -0.36652    1.01919
  1   479     -0.35527    0.96294
  1   480     -0.34331    0.90345


Fermi level: -0.36268

No gap

Forces in eV/Ang:
  0 Pd    0.00601    0.03347   -0.00839
  1 Pd    0.02107   -0.02062   -0.01226
  2 Pd    0.01382    0.00681    0.03127
  3 Pd   -0.01654   -0.00257   -0.02271
  4 Pd    0.07382   -0.04630   -0.05196
  5 Pd   -0.00750   -0.05821    0.00233
  6 Pd   -0.05486   -0.06243   -0.06455
  7 Pd    0.01345    0.01078   -0.03581
  8 Au    0.10717   -0.00701    0.12244
  9 Pd   -0.03437   -0.12915    0.24234
 10 Pd   -0.10255   -0.00639    0.02954
 11 Au    0.02922    0.01557    0.01062
 12 Pd    0.02336    0.02972   -0.00544
 13 Pd    0.03580    0.05107    0.00795
 14 Pd    0.04399   -0.02112    0.01425
 15 Au   -0.01918   -0.04065    0.14693
 16 Pd   -0.01599    0.01779    0.00431
 17 Au   -0.02190   -0.00620   -0.17766
 18 Pd   -0.01405   -0.03064   -0.00171
 19 Pd    0.02985    0.01863   -0.01432
 20 Pd    0.07819    0.01887    0.00060
 21 Pd    0.09702   -0.04352   -0.11033
 22 Pd   -0.08512   -0.07106   -0.16200
 23 Au   -0.01846    0.24724   -0.23750
 24 Pd   -0.05483    0.04516    0.09125
 25 Pd    0.12641    0.00343    0.03786
 26 Pd    0.04403   -0.02557   -0.00926
 27 Au   -0.09120    0.07724    0.00729
 28 Pd   -0.07095   -0.01093    0.02058
 29 Pd   -0.02024   -0.04588    0.01060
 30 Pd   -0.00970   -0.02075   -0.01626
 31 Pd    0.08483    0.00009   -0.02502
 32 Pd    0.01270   -0.00804    0.02269
 33 Pd   -0.01855   -0.02935    0.01541
 34 Pd   -0.02925    0.03463   -0.02362
 35 Pd    0.01461    0.00468   -0.03263
 36 Au   -0.03707   -0.00169   -0.08447
 37 Pd    0.00272    0.01844   -0.08049
 38 Pd    0.01718    0.09035   -0.08944
 39 Pd   -0.02651    0.01616   -0.02989
 40 Pd    0.04013   -0.06567    0.05185
 41 Pd   -0.02816    0.03214   -0.03534
 42 Pd   -0.03903    0.05525   -0.02115
 43 Pd    0.02719    0.00599    0.05637
 44 Au   -0.02249   -0.08533    0.18455
 45 Pd   -0.00822    0.00373    0.00861
 46 Pd   -0.06749    0.00734   -0.02757
 47 Pd   -0.00828    0.03302   -0.05066
 48 Au    0.05069   -0.01340   -0.13287
 49 Pd    0.00095    0.02265    0.03805
 50 Pd    0.00430    0.01548    0.00050
 51 Pd   -0.00161   -0.02051   -0.04519
 52 Au    0.12645   -0.09455   -0.19007
 53 Pd    0.00316    0.00483   -0.06334
 54 Pd   -0.10986    0.01887   -0.04062
 55 Pd   -0.07464   -0.03091   -0.03435
 56 Pd   -0.02617   -0.02960    0.00540
 57 Pd    0.08842    0.02201    0.10859
 58 Pd    0.02905    0.06220    0.11743
 59 Au   -0.12866   -0.06706    0.21462
 60 Pd   -0.00226   -0.00881    0.02628
 61 Au   -0.00285    0.08929    0.16904
 62 Au    0.06046   -0.02803    0.17203
 63 Pd   -0.04423    0.01995   -0.04361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711682    0.014307   10.004851    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132617    2.450097    9.997561    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539822    0.000807   10.019046    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955330    2.456715   10.009164    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388030    3.250100   12.299889    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967233    0.817890   12.287150    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542197    3.260968   12.299779    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123753    0.801701   12.299376    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.520779    1.645195   14.619593    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961242    4.093341   14.629573    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.399518    1.632516   14.607659    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.802361    4.097172   14.634264    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224339    4.924475   16.950117    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806107    2.463961   16.958827    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.404717    4.917659   16.962512    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.980688    2.440974   17.039593    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522330    4.898177    9.989966    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.971408    7.380773    9.889092    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377175    4.892088    9.991108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808988    7.388656   10.001794    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213890    8.188334   12.307029    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.815914    5.744630   12.313678    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.423504    8.206764   12.306677    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.969356    5.713015   12.316423    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.397873    6.553713   14.637139    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.801934    8.994711   14.628683    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220199    6.550988   14.624312    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.638318    8.991012   14.632528    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372163   -0.007688   16.962906    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631971    7.357289   16.952431    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518787   -0.022291   16.969754    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.821249    7.374561   16.943143    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377613   -0.001796   10.015358    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786230    2.440547   10.013820    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.853904    0.029208    9.992154    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285228    2.438840    9.991314    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.699362    3.275669   12.308292    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284636    0.835504   12.298031    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205331    3.264141   12.313693    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783918    0.839170   12.314570    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213619    1.647016   14.618903    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643139    4.104118   14.640190    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.691681    1.654028   14.637375    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.105034    4.111176   14.631353    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.515576    4.908565   17.023008    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.084882    2.448288   16.960081    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.678513    4.915470   16.934371    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.296373    2.476007   16.935404    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216589    4.914869    9.938316    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642929    7.388465   10.015596    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.721576    4.928727    9.994443    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.093107    7.363600    9.986104    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.507229    8.208797   12.300244    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.096283    5.731673   12.319088    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029134    8.187522   12.301696    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632433    5.754664   12.334232    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054643    6.536933   14.630249    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452076    9.012912   14.636070    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.508211    6.538848   14.634720    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.978118    9.024524   14.628537    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.734730    0.015085   16.964699    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.982308    7.363814   17.041434    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.842753    0.026196   17.039474    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.083793    7.370740   16.944056    ( 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 21:45:12  -187.049533  -2.37
iter:   2 21:47:19  -191.550461  -2.21  -2.23
iter:   3 21:49:25  -186.159187  -2.57  -1.96
iter:   4 21:51:30  -185.415305  -3.55  -2.42
iter:   5 21:53:35  -185.396718  -3.98  -2.97
iter:   6 21:55:52  -185.386999c -4.53  -3.02
iter:   7 21:58:07  -185.380587c -4.69  -3.12
iter:   8 22:00:46  -185.376786c -4.74  -3.28
iter:   9 22:03:25  -185.375148c -5.15  -3.42
iter:  10 22:06:06  -185.375884c -5.72  -3.56
iter:  11 22:08:42  -185.374757c -5.72  -3.53
iter:  12 22:11:23  -185.374601c -5.83  -3.66
iter:  13 22:14:05  -185.374298c -5.68  -3.79
iter:  14 22:16:48  -185.374479c -6.33  -3.96
iter:  15 22:19:29  -185.374107c -6.61  -4.04c
iter:  16 22:22:13  -185.374177c -6.29  -4.04c
iter:  17 22:25:00  -185.373944c -6.53  -4.14c
iter:  18 22:27:47  -185.373890c -6.89  -4.22c
iter:  19 22:30:33  -185.373852c -7.36  -4.45c
iter:  20 22:33:20  -185.373881c -7.43c -4.51c

Converged after 20 iterations.

Dipole moment: (-34.061900, -0.413694, -0.023243) |e|*Ang

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

Kinetic:       -327.060705
Potential:      +52.036963
External:        +0.000000
XC:             +95.949591
Entropy (-ST):   -3.543935
Local:           -4.527762
--------------------------
Free energy:   -187.145849
Extrapolated:  -185.373881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45987    1.43186
  0   478     -0.45027    1.39200
  0   479     -0.43874    1.34218
  0   480     -0.42426    1.27675

  1   477     -0.38386    1.08197
  1   478     -0.37136    1.01963
  1   479     -0.35907    0.95823
  1   480     -0.34830    0.90461


Fermi level: -0.36743

No gap

Forces in eV/Ang:
  0 Pd   -0.00834    0.00543   -0.05344
  1 Pd    0.00318   -0.00637   -0.05376
  2 Pd    0.01572    0.00672   -0.02703
  3 Pd   -0.00935   -0.00654   -0.04724
  4 Pd   -0.04345    0.07491    0.03900
  5 Pd   -0.02396   -0.00364    0.04115
  6 Pd    0.02478    0.02126    0.03551
  7 Pd    0.00186    0.00969    0.05703
  8 Au    0.02501    0.01464    0.07109
  9 Pd   -0.01897    0.00987    0.05322
 10 Pd   -0.04705    0.00680    0.06065
 11 Au   -0.01515   -0.00359   -0.03779
 12 Pd    0.00140    0.00881    0.02460
 13 Pd    0.01961    0.01213    0.00723
 14 Pd   -0.00232    0.00351    0.03796
 15 Au   -0.01923   -0.02831    0.12034
 16 Pd    0.00212    0.01803   -0.02572
 17 Au   -0.01562    0.01111   -0.16307
 18 Pd    0.00265   -0.00831   -0.02686
 19 Pd    0.01527   -0.00588   -0.04326
 20 Pd   -0.00389    0.00951    0.02183
 21 Pd    0.00606   -0.03095   -0.05950
 22 Pd   -0.08210   -0.02225   -0.02593
 23 Au    0.00684    0.03054   -0.00795
 24 Pd   -0.06913    0.00907    0.00916
 25 Pd   -0.03218    0.02334   -0.03555
 26 Pd    0.00631   -0.01150   -0.02353
 27 Au    0.02266    0.02357    0.02069
 28 Pd   -0.03426   -0.00060    0.02374
 29 Pd   -0.00709   -0.00658    0.02352
 30 Pd    0.01231    0.00955    0.02913
 31 Pd    0.02687   -0.01145    0.01139
 32 Pd    0.01056   -0.00535   -0.03143
 33 Pd    0.00127    0.00134   -0.04835
 34 Pd   -0.01264   -0.00531   -0.04774
 35 Pd    0.00840    0.02787   -0.06711
 36 Au   -0.00730    0.01816   -0.02343
 37 Pd   -0.01762   -0.05480    0.02553
 38 Pd    0.02431    0.05398   -0.05352
 39 Pd    0.03361   -0.06807    0.03534
 40 Pd    0.00008   -0.04530    0.02787
 41 Pd   -0.02744   -0.00431   -0.07385
 42 Pd    0.01183   -0.01953   -0.05504
 43 Pd    0.04938   -0.01294    0.01434
 44 Au    0.00521   -0.01073    0.12550
 45 Pd    0.01450    0.00013    0.02304
 46 Pd   -0.01697    0.00439    0.02070
 47 Pd   -0.02278    0.00329   -0.00844
 48 Au    0.03286   -0.01049   -0.10714
 49 Pd   -0.01245   -0.00528   -0.02597
 50 Pd   -0.02034   -0.00416   -0.02546
 51 Pd    0.01812    0.00398   -0.05685
 52 Au    0.05029   -0.00992   -0.04863
 53 Pd    0.02501    0.01497   -0.00196
 54 Pd    0.04151    0.00997    0.04756
 55 Pd   -0.02625   -0.05000   -0.06315
 56 Pd   -0.01713    0.04099   -0.03978
 57 Pd    0.05009    0.00953    0.00327
 58 Pd    0.07307    0.00573    0.06085
 59 Au   -0.03544   -0.04218    0.06093
 60 Pd   -0.01797   -0.00634    0.02234
 61 Au   -0.01604    0.01109    0.12790
 62 Au    0.02816   -0.00892    0.13322
 63 Pd    0.00454   -0.00245    0.00764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711828    0.018034    9.997409    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135239    2.447548    9.989054    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542601    0.002124   10.018575    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952986    2.455598   10.002611    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385739    3.256054   12.301585    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964540    0.815089   12.289609    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544060    3.259890   12.300498    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124840    0.801399   12.304205    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526019    1.647889   14.632644    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957567    4.089773   14.645625    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391642    1.632576   14.614372    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.801995    4.097409   14.629266    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226534    4.928004   16.953426    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811453    2.468372   16.961165    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.409283    4.917746   16.969961    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.979870    2.433427   17.073063    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.519950    4.899439    9.985202    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.969897    7.383192    9.845702    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377025    4.887043    9.986096    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.813836    7.390476    9.995237    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216070    8.190048   12.309025    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.822719    5.739863   12.300672    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.414087    8.202820   12.295789    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.970968    5.723953   12.306547    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388354    6.556760   14.642215    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.802607    8.996325   14.624332    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223362    6.548150   14.619450    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.638823    8.994913   14.635647    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363999   -0.009098   16.968579    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630008    7.352879   16.956449    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517683   -0.024350   16.975684    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.831256    7.373205   16.942989    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379636   -0.003080   10.013494    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784549    2.437645   10.009061    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849705    0.033219    9.983452    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287182    2.440808    9.979381    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.696602    3.278131   12.300793    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282327    0.830231   12.296517    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208325    3.273754   12.302316    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786340    0.832338   12.318311    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214949    1.639126   14.623047    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.639291    4.105692   14.629016    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.690690    1.655123   14.629098    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111236    4.111396   14.635207    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.512593    4.903154   17.056604    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.082326    2.447350   16.964877    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.670737    4.916460   16.934414    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.294327    2.479930   16.930518    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.223397    4.912879    9.910565    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642284    7.390496   10.015111    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.721117    4.930373    9.990115    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.092308    7.362402    9.974569    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.515197    8.206019   12.284279    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.097034    5.733748   12.316762    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.028319    8.189204   12.305261    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625770    5.748812   12.325948    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051484    6.539842   14.624288    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460249    9.015399   14.640800    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.516029    6.540248   14.647929    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.970648    9.017682   14.644565    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.735956    0.015661   16.970594    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.982742    7.367681   17.077026    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.846386    0.027034   17.075707    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.078353    7.370950   16.942791    ( 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 22:37:08  -186.302997  -2.48
iter:   2 22:39:31  -186.427720  -2.56  -2.31
iter:   3 22:41:54  -186.676436c -2.94  -2.37
iter:   4 22:44:18  -185.430942  -3.62  -2.27
iter:   5 22:46:40  -185.422730  -4.40  -3.04
iter:   6 22:49:05  -185.415996c -4.47  -3.11
iter:   7 22:51:21  -185.411441c -4.89  -3.24
iter:   8 22:53:21  -185.410377c -5.04  -3.39
iter:   9 22:55:23  -185.409715c -5.55  -3.49
iter:  10 22:57:24  -185.410943c -5.45  -3.56
iter:  11 22:59:28  -185.411001c -5.56  -3.51
iter:  12 23:01:29  -185.409071c -5.84  -3.60
iter:  13 23:03:30  -185.408564c -6.22  -3.92
iter:  14 23:05:31  -185.408661c -6.61  -3.99
iter:  15 23:07:32  -185.408359c -6.73  -4.07c
iter:  16 23:09:34  -185.408139c -6.46  -4.11c
iter:  17 23:11:35  -185.408429c -6.67  -4.12c
iter:  18 23:13:46  -185.408122c -6.86  -4.07c
iter:  19 23:15:47  -185.408068c -7.36  -4.36c
iter:  20 23:17:49  -185.408222c -7.02  -4.43c
iter:  21 23:19:51  -185.408160c -7.53c -4.61c

Converged after 21 iterations.

Dipole moment: (-34.975165, -0.998212, -0.025226) |e|*Ang

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

Kinetic:       -335.038445
Potential:      +58.679502
External:        +0.000000
XC:             +97.259699
Entropy (-ST):   -3.537896
Local:           -4.539969
--------------------------
Free energy:   -187.177108
Extrapolated:  -185.408160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46409    1.43215
  0   478     -0.45545    1.39639
  0   479     -0.44306    1.34294
  0   480     -0.42623    1.26666

  1   477     -0.38840    1.08391
  1   478     -0.37395    1.01184
  1   479     -0.36170    0.95066
  1   480     -0.35182    0.90153


Fermi level: -0.37158

No gap

Forces in eV/Ang:
  0 Pd   -0.00863   -0.00948   -0.02791
  1 Pd   -0.00795    0.00389   -0.01328
  2 Pd    0.00122    0.00221   -0.01467
  3 Pd    0.00564   -0.00467   -0.00721
  4 Pd   -0.04174    0.02141    0.03110
  5 Pd    0.00602    0.03865    0.03160
  6 Pd    0.02255    0.04132    0.04161
  7 Pd   -0.01842    0.01635    0.01987
  8 Au   -0.01658    0.00653    0.04390
  9 Pd    0.00089    0.06207    0.02921
 10 Pd    0.01325    0.02743    0.06114
 11 Au   -0.03254   -0.00576   -0.01151
 12 Pd   -0.01952   -0.01620   -0.01287
 13 Pd   -0.01276   -0.01456   -0.00974
 14 Pd   -0.03152    0.00393    0.01653
 15 Au   -0.00344    0.02185    0.05731
 16 Pd    0.01473    0.01224   -0.01320
 17 Au    0.00660    0.00246   -0.07689
 18 Pd    0.01141    0.01645   -0.03097
 19 Pd   -0.01005   -0.01489   -0.02870
 20 Pd   -0.04393   -0.01151    0.00611
 21 Pd   -0.04589    0.01522   -0.03475
 22 Pd   -0.02731   -0.00058   -0.00399
 23 Au    0.00014   -0.04477    0.04490
 24 Pd   -0.01177   -0.01686    0.00171
 25 Pd   -0.07023    0.00260   -0.01605
 26 Pd   -0.04068    0.01282   -0.02132
 27 Au    0.02748   -0.01319    0.03472
 28 Pd    0.03113    0.00071    0.01721
 29 Pd    0.00885    0.02080   -0.00116
 30 Pd    0.00449    0.00947    0.02342
 31 Pd   -0.03546   -0.00312   -0.00869
 32 Pd    0.00235   -0.00185   -0.00808
 33 Pd    0.00364    0.01633   -0.01400
 34 Pd    0.01122   -0.01121   -0.04189
 35 Pd    0.00372    0.00791   -0.03789
 36 Au    0.04467   -0.01600   -0.01448
 37 Pd   -0.00806   -0.01756    0.01859
 38 Pd   -0.01569   -0.04521   -0.04527
 39 Pd    0.01225    0.00749    0.02681
 40 Pd   -0.02562   -0.00550    0.01409
 41 Pd    0.00470   -0.02643   -0.03354
 42 Pd    0.01858   -0.03304   -0.01806
 43 Pd    0.01250    0.01402    0.01944
 44 Au    0.01761    0.02263    0.03723
 45 Pd    0.00744    0.00536    0.00953
 46 Pd    0.02790   -0.00196   -0.01204
 47 Pd   -0.00843   -0.01460   -0.01852
 48 Au   -0.01180   -0.00092   -0.06614
 49 Pd   -0.00348   -0.01011   -0.02178
 50 Pd   -0.00883   -0.00684   -0.03133
 51 Pd    0.01152    0.01351   -0.03096
 52 Au    0.00634   -0.01444    0.01780
 53 Pd    0.03194    0.01502    0.02142
 54 Pd    0.07540   -0.01230    0.02046
 55 Pd    0.02144    0.00356   -0.07820
 56 Pd    0.02333    0.02183   -0.02523
 57 Pd    0.02118   -0.00364    0.01277
 58 Pd    0.03479   -0.02893    0.03635
 59 Au    0.01356   -0.00852    0.01381
 60 Pd   -0.01531   -0.00567   -0.00629
 61 Au   -0.00529   -0.03368    0.05864
 62 Au   -0.01787   -0.00315    0.04735
 63 Pd    0.02980   -0.00826    0.01543

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711109    0.018953    9.991560    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135692    2.446694    9.984657    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543824    0.002965   10.017802    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952662    2.454576    9.999665    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381524    3.258539   12.304513    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964791    0.818285   12.293769    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546377    3.263329   12.304330    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122961    0.803330   12.306742    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.527126    1.649528   14.644748    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955978    4.094225   14.659788    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389622    1.636092   14.624555    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.798283    4.097105   14.626680    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225247    4.927688   16.952305    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812242    2.468950   16.960857    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.408009    4.917875   16.974905    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.979404    2.433031   17.096121    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.520450    4.901394    9.981938    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.970295    7.384268    9.815918    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378225    4.886573    9.980162    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.814820    7.389850    9.989254    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212414    8.189252   12.310087    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.821097    5.740035   12.289618    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.407200    8.200438   12.288048    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.971271    5.726040   12.304312    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383569    6.556333   14.646161    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796324    8.996683   14.621786    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219743    6.548519   14.614699    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.640641    8.995387   14.641449    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364338   -0.009878   16.973343    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630187    7.353043   16.957631    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517116   -0.024781   16.980667    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.831768    7.372506   16.940862    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380807   -0.003924   10.012959    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783850    2.437918   10.006732    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849131    0.034473    9.974533    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288623    2.441939    9.969953    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.701135    3.276439   12.294455    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280720    0.827431   12.296097    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207012    3.271738   12.290730    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787606    0.832716   12.322183    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212671    1.634980   14.626911    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638569    4.103471   14.620806    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.691716    1.652674   14.624060    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114731    4.114068   14.640262    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.512963    4.902599   17.077303    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.081358    2.447669   16.967949    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.670214    4.916645   16.931521    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292831    2.480307   16.924921    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.224801    4.911912    9.888944    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641955    7.390689   10.013401    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.720490    4.930670    9.984466    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.092787    7.363201    9.965726    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.520261    8.201457   12.277394    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.100989    5.736430   12.317644    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035154    8.188263   12.307514    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625163    5.747716   12.312580    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053366    6.542372   14.619275    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.466912    9.016156   14.646616    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522605    6.537671   14.659370    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.968026    9.013513   14.655826    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.735100    0.015270   16.972320    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.982798    7.365933   17.101426    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.845627    0.026931   17.098699    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.078845    7.370306   16.943322    ( 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 23:22:48  -185.923670  -2.73
iter:   2 23:24:49  -185.890239  -2.85  -2.44
iter:   3 23:26:51  -186.080517c -3.27  -2.56
iter:   4 23:28:53  -185.439671  -3.84  -2.39
iter:   5 23:30:55  -185.429938  -4.71  -3.11
iter:   6 23:32:58  -185.425014c -4.70  -3.27
iter:   7 23:35:00  -185.423162c -5.04  -3.42
iter:   8 23:37:04  -185.422820c -5.60  -3.56
iter:   9 23:39:07  -185.422596c -5.88  -3.61
iter:  10 23:41:11  -185.425927c -5.48  -3.70
iter:  11 23:43:16  -185.422360c -5.75  -3.52
iter:  12 23:45:19  -185.422263c -6.34  -3.83
iter:  13 23:47:23  -185.422115c -6.68  -4.02c
iter:  14 23:49:26  -185.421993c -6.83  -4.08c
iter:  15 23:51:30  -185.421922c -6.82  -4.15c
iter:  16 23:53:32  -185.421951c -6.87  -4.22c
iter:  17 23:55:36  -185.421755c -7.10  -4.18c
iter:  18 23:57:42  -185.421817c -7.10  -4.31c
iter:  19 23:59:45  -185.421774c -7.37  -4.45c
iter:  20 00:01:47  -185.421741c -7.24  -4.49c
iter:  21 00:03:51  -185.421761c -7.75c -4.67c

Converged after 21 iterations.

Dipole moment: (-35.294454, -1.049997, -0.024741) |e|*Ang

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

Kinetic:       -340.009343
Potential:      +62.790823
External:        +0.000000
XC:             +98.121046
Entropy (-ST):   -3.532953
Local:           -4.557811
--------------------------
Free energy:   -187.188238
Extrapolated:  -185.421761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46741    1.43157
  0   478     -0.45981    1.40015
  0   479     -0.44658    1.34317
  0   480     -0.42845    1.26085

  1   477     -0.39209    1.08499
  1   478     -0.37655    1.00748
  1   479     -0.36422    0.94592
  1   480     -0.35482    0.89921


Fermi level: -0.37505

No gap

Forces in eV/Ang:
  0 Pd   -0.00326   -0.01379   -0.01385
  1 Pd    0.00215    0.00962   -0.00173
  2 Pd   -0.00651   -0.00251    0.00396
  3 Pd    0.00602    0.00298    0.01422
  4 Pd   -0.02976    0.00800    0.01788
  5 Pd    0.00129    0.01671    0.03810
  6 Pd    0.01554    0.02667    0.04537
  7 Pd    0.00345   -0.00033   -0.00121
  8 Au   -0.01202    0.00125    0.00208
  9 Pd   -0.00281    0.04039    0.00446
 10 Pd    0.00730    0.01207    0.04245
 11 Au    0.00092    0.00820   -0.02255
 12 Pd   -0.01430   -0.01492   -0.03667
 13 Pd   -0.02366   -0.01683    0.00458
 14 Pd   -0.02358   -0.00029    0.02131
 15 Au   -0.00113    0.02154    0.02011
 16 Pd    0.01546    0.00595   -0.00403
 17 Au    0.00601   -0.00543   -0.01273
 18 Pd    0.00079    0.02078   -0.02715
 19 Pd   -0.01626   -0.00689   -0.02906
 20 Pd   -0.01900    0.00840   -0.00128
 21 Pd   -0.03744    0.00260   -0.00804
 22 Pd   -0.00594    0.01483    0.01098
 23 Au    0.00355   -0.05676    0.04368
 24 Pd    0.00873   -0.01384   -0.01217
 25 Pd   -0.03727    0.00057   -0.00812
 26 Pd   -0.02095    0.00219   -0.02581
 27 Au    0.01039   -0.01257   -0.00514
 28 Pd    0.03582    0.00839    0.02123
 29 Pd    0.00763    0.01116   -0.01522
 30 Pd    0.00158    0.00742    0.01653
 31 Pd   -0.04550    0.00253   -0.00714
 32 Pd   -0.00356    0.00160    0.01209
 33 Pd   -0.00132    0.01477   -0.01092
 34 Pd    0.01771   -0.01648   -0.01369
 35 Pd    0.00149   -0.00272   -0.02039
 36 Au    0.02350    0.00633    0.00597
 37 Pd   -0.00785   -0.00964    0.00882
 38 Pd   -0.00668   -0.03098   -0.01171
 39 Pd    0.00034    0.00137    0.01300
 40 Pd   -0.01124    0.01293   -0.00170
 41 Pd    0.00626   -0.01129   -0.03750
 42 Pd    0.01108   -0.01690    0.00386
 43 Pd   -0.00804    0.00496    0.00571
 44 Au    0.00583    0.01992    0.00739
 45 Pd    0.00211    0.00711    0.01113
 46 Pd    0.02750    0.00108   -0.02181
 47 Pd    0.00155   -0.02049   -0.01288
 48 Au   -0.02255    0.00223   -0.03086
 49 Pd   -0.00039   -0.00164   -0.02009
 50 Pd    0.00729   -0.00587   -0.02971
 51 Pd    0.01329    0.01085   -0.01149
 52 Au   -0.00463    0.01604    0.03773
 53 Pd    0.01880   -0.00884    0.01062
 54 Pd    0.03820    0.00725    0.00842
 55 Pd    0.02311   -0.00026   -0.03824
 56 Pd    0.00935    0.00150   -0.01161
 57 Pd   -0.00155   -0.00938    0.00012
 58 Pd    0.01142   -0.01791    0.01040
 59 Au    0.00968    0.00158   -0.02043
 60 Pd   -0.01618   -0.00388   -0.00383
 61 Au   -0.00095   -0.02102    0.01784
 62 Au   -0.01120   -0.00564    0.00221
 63 Pd    0.03082   -0.01178    0.02712

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710513    0.017761    9.987573    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136501    2.447506    9.982740    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543496    0.002964   10.018552    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953139    2.454665   10.000370    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376974    3.260024   12.307281    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964808    0.820638   12.300634    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548565    3.267252   12.311144    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123205    0.803961   12.306969    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.527407    1.650137   14.650475    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954515    4.099357   14.668168    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388359    1.638699   14.634168    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797831    4.098450   14.622642    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223214    4.925960   16.946708    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809680    2.467515   16.961638    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.404963    4.917570   16.979794    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.978764    2.435239   17.108292    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522563    4.903111    9.980383    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.970881    7.383747    9.802289    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378450    4.888910    9.974430    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.813283    7.388975    9.982965    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209864    8.190618   12.310290    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816781    5.739630   12.283499    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.402856    8.200802   12.284962    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.971657    5.722212   12.306416    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382397    6.554949   14.646876    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791005    8.997011   14.620290    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216469    6.548465   14.609375    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.641376    8.994952   14.642436    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.368356   -0.009045   16.978185    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630991    7.353932   16.956020    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517069   -0.024130   16.984361    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.826777    7.372633   16.938927    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380850   -0.004071   10.014792    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783169    2.439662   10.004510    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851018    0.032966    9.969537    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289496    2.442026    9.963584    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.705129    3.277009   12.292215    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279091    0.825288   12.296142    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206080    3.268366   12.284295    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787746    0.832904   12.324840    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211051    1.634533   14.628594    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638722    4.101735   14.612206    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693046    1.650340   14.622668    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115137    4.115543   14.643360    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.513530    4.903974   17.087566    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.081279    2.448826   16.970676    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.672896    4.916994   16.927232    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292438    2.477984   16.920707    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.222849    4.911717    9.875944    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641777    7.390861   10.010486    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.721392    4.930139    9.978486    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.094867    7.364682    9.960668    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.523065    8.201150   12.277860    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.104903    5.735990   12.318444    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041015    8.189423   12.308953    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627076    5.746669   12.302643    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054723    6.542996   14.616105    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470031    9.015383   14.649845    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.526790    6.535336   14.666048    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.966615    9.011410   14.659423    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.732453    0.014468   16.972787    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.982596    7.363824   17.114005    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.844834    0.025663   17.108696    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.082730    7.368702   16.946789    ( 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 00:06:49  -185.630577  -3.06
iter:   2 00:08:53  -186.132339  -3.16  -2.67
iter:   3 00:10:56  -185.611097  -3.43  -2.41
iter:   4 00:13:01  -185.436048  -4.29  -2.68
iter:   5 00:15:03  -185.432108c -4.99  -3.28
iter:   6 00:17:07  -185.429031c -5.06  -3.41
iter:   7 00:19:11  -185.428004c -5.27  -3.54
iter:   8 00:21:14  -185.427714c -5.76  -3.67
iter:   9 00:23:18  -185.427501c -6.14  -3.74
iter:  10 00:25:21  -185.428280c -6.08  -3.76
iter:  11 00:27:24  -185.427440c -6.04  -3.73
iter:  12 00:29:26  -185.427116c -6.46  -4.03c
iter:  13 00:31:28  -185.427152c -6.77  -4.07c
iter:  14 00:33:31  -185.427144c -7.07  -4.16c
iter:  15 00:35:32  -185.427032c -6.94  -4.22c
iter:  16 00:37:50  -185.427298c -6.86  -4.23c
iter:  17 00:40:19  -185.427064c -6.96  -4.11c
iter:  18 00:43:15  -185.426984c -7.33  -4.48c
iter:  19 00:45:52  -185.427013c -7.63c -4.56c

Converged after 19 iterations.

Dipole moment: (-35.008113, -0.896306, -0.023626) |e|*Ang

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

Kinetic:       -343.133915
Potential:      +65.422508
External:        +0.000000
XC:             +98.612050
Entropy (-ST):   -3.529365
Local:           -4.562973
--------------------------
Free energy:   -187.191696
Extrapolated:  -185.427013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46893    1.43072
  0   478     -0.46218    1.40285
  0   479     -0.44819    1.34265
  0   480     -0.42961    1.25819

  1   477     -0.39409    1.08633
  1   478     -0.37786    1.00544
  1   479     -0.36530    0.94269
  1   480     -0.35638    0.89837


Fermi level: -0.37678

No gap

Forces in eV/Ang:
  0 Pd    0.00308   -0.00638    0.00217
  1 Pd    0.01376    0.00625    0.01095
  2 Pd    0.00042    0.00153    0.01328
  3 Pd    0.00067   -0.00106    0.02878
  4 Pd    0.00236   -0.01800    0.00021
  5 Pd    0.00139    0.00495    0.01624
  6 Pd   -0.00014   -0.00833    0.02002
  7 Pd    0.00614    0.00186   -0.01060
  8 Au   -0.00806   -0.00117   -0.00326
  9 Pd    0.00226    0.00110    0.00838
 10 Pd    0.00537    0.00371    0.01484
 11 Au    0.00460   -0.00375   -0.00793
 12 Pd    0.00461   -0.00493   -0.04309
 13 Pd   -0.00717   -0.00118    0.00332
 14 Pd    0.00235   -0.00348    0.00651
 15 Au   -0.00918    0.00469   -0.00417
 16 Pd    0.01120   -0.00156    0.00669
 17 Au   -0.00209   -0.00749    0.03261
 18 Pd   -0.00918    0.01100   -0.00954
 19 Pd   -0.00702    0.00285   -0.00648
 20 Pd    0.00127   -0.00534   -0.01728
 21 Pd    0.00217    0.00403   -0.01215
 22 Pd    0.01252    0.00493    0.00404
 23 Au    0.00099   -0.01058    0.01321
 24 Pd    0.01482    0.00056   -0.01068
 25 Pd    0.00112   -0.00110   -0.00127
 26 Pd    0.00844    0.00431   -0.02570
 27 Au    0.00041   -0.01182   -0.00073
 28 Pd    0.00904    0.00014    0.00821
 29 Pd   -0.00455   -0.00416   -0.02612
 30 Pd    0.00266   -0.00308    0.00024
 31 Pd   -0.01619    0.00240   -0.00836
 32 Pd   -0.00834    0.00839    0.02229
 33 Pd   -0.00545    0.00025    0.00401
 34 Pd    0.00785   -0.00921    0.01150
 35 Pd   -0.00000   -0.00458    0.00685
 36 Au   -0.00277   -0.00576   -0.00341
 37 Pd    0.00499    0.01737   -0.00430
 38 Pd    0.00190   -0.00601   -0.00897
 39 Pd   -0.01103    0.01026    0.00183
 40 Pd   -0.00295    0.01418   -0.01062
 41 Pd    0.00338    0.00393   -0.02094
 42 Pd    0.00136   -0.00163    0.00204
 43 Pd   -0.01204   -0.00540    0.00401
 44 Au   -0.00703    0.00415   -0.00650
 45 Pd   -0.00260    0.00466    0.00890
 46 Pd   -0.00360   -0.00027   -0.02004
 47 Pd    0.00064   -0.00298   -0.00806
 48 Au   -0.00880    0.00327    0.01008
 49 Pd    0.00176    0.00419   -0.00227
 50 Pd    0.00894    0.00005   -0.01401
 51 Pd    0.00945    0.00716    0.01560
 52 Au   -0.01118   -0.00014    0.01667
 53 Pd    0.00296    0.00397   -0.00734
 54 Pd    0.00009   -0.00085   -0.00863
 55 Pd    0.00116    0.00932   -0.01801
 56 Pd   -0.00624   -0.00290   -0.00678
 57 Pd   -0.02055   -0.00610    0.00288
 58 Pd   -0.01066   -0.00071   -0.00207
 59 Au    0.00472    0.00761   -0.01519
 60 Pd   -0.00912   -0.00098   -0.00135
 61 Au    0.00287   -0.00091   -0.00987
 62 Au    0.00283   -0.00187   -0.02293
 63 Pd    0.00993   -0.00770    0.01812

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    47.798    47.797   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    230.226   230.226   1.1% |
Hamiltonian:                                27.965     0.140   0.0% |
 Atomic:                                     3.748     2.122   0.0% |
  XC Correction:                             1.626     1.626   0.0% |
 Calculate atomic Hamiltonians:             18.405    18.405   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 5.595     5.595   0.0% |
LCAO initialization:                       269.177     0.396   0.0% |
 LCAO eigensolver:                          10.989     0.004   0.0% |
  Calculate projections:                     0.153     0.153   0.0% |
  DenseAtomicCorrection:                     0.109     0.109   0.0% |
  Distribute overlap matrix:                 0.029     0.029   0.0% |
  Orbital Layouts:                           1.960     1.960   0.0% |
  Potential matrix:                          8.620     8.620   0.0% |
  Sum over cells:                            0.113     0.113   0.0% |
 LCAO to grid:                             255.370   255.370   1.2% |
 Set positions (LCAO WFS):                   2.422     0.561   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.408     1.408   0.0% |
  ST tci:                                    0.369     0.369   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.950     0.950   0.0% |
Redistribute:                                0.070     0.070   0.0% |
SCF-cycle:                               20526.870   997.653   4.7% |-|
 Davidson:                               17550.149  3701.311  17.5% |------|
  Apply H:                                1424.959  1398.134   6.6% |--|
   HMM T:                                   26.825    26.825   0.1% |
  Subspace diag:                          2791.006     0.044   0.0% |
   calc_h_matrix:                         1921.715   545.615   2.6% ||
    Apply H:                              1376.101  1347.998   6.4% |--|
     HMM T:                                 28.102    28.102   0.1% |
   diagonalize:                             68.321    68.321   0.3% |
   rotate_psi:                             800.925   800.925   3.8% |-|
  calc. matrices:                         6167.520  3393.914  16.0% |-----|
   Apply H:                               2773.606  2719.294  12.8% |----|
    HMM T:                                  54.312    54.312   0.3% |
  diagonalize:                            1999.990  1999.990   9.4% |---|
  rotate_psi:                             1465.363  1465.363   6.9% |--|
 Density:                                 1270.241     0.009   0.0% |
  Atomic density matrices:                   3.236     3.236   0.0% |
  Mix:                                     494.472   494.472   2.3% ||
  Multipole moments:                         0.153     0.153   0.0% |
  Pseudo density:                          772.372   772.365   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              641.276     2.700   0.0% |
  Atomic:                                  117.112    78.871   0.4% |
   XC Correction:                           38.240    38.240   0.2% |
  Calculate atomic Hamiltonians:           394.687   394.687   1.9% ||
  Communicate:                               0.523     0.523   0.0% |
  Poisson:                                   1.544     1.544   0.0% |
  XC 3D grid:                              124.712   124.712   0.6% |
 Orthonormalize:                            67.551     0.003   0.0% |
  calc_s_matrix:                            11.362    11.362   0.1% |
  inverse-cholesky:                          1.836     1.836   0.0% |
  projections:                              37.410    37.410   0.2% |
  rotate_psi_s:                             16.940    16.940   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      84.238    84.238   0.4% |
-------------------------------------------------------------------
Total:                                             21187.296 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:46:34 2023
