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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 15:54:01 2023
Arch:   x86_64
Pid:    33922
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: 254.06 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     Au     Au               
                 Pd     Pd    PPd    APd    Pd     Pd       
                                                            
            Pd     Pd    PAu    APd    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    PAu    PPd    PPd    Pd                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Au    PPd    PPd    PPd    Au                    
                                                            
            Au     Pd     Au     Pd                         
       Pd     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 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 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 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 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 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 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 16:02:26  -240.468692
iter:   2 16:05:34  -223.169424  -1.31  -1.20
iter:   3 16:08:44  -208.546826  -1.35  -1.27
iter:   4 16:12:00  -194.451948  -0.67  -1.36
iter:   5 16:15:09  -198.020271  -1.66  -1.72
iter:   6 16:18:14  -189.827977  -2.01  -1.71
iter:   7 16:21:24  -188.018272  -2.31  -1.83
iter:   8 16:24:35  -187.083460  -2.53  -1.93
iter:   9 16:27:40  -186.451675  -2.52  -2.00
iter:  10 16:30:49  -186.141384  -2.78  -2.10
iter:  11 16:34:08  -186.187055c -3.02  -2.18
iter:  12 16:37:26  -186.080748c -3.17  -2.23
iter:  13 16:40:47  -185.555408  -2.98  -2.25
iter:  14 16:44:11  -185.508297  -3.16  -2.44
iter:  15 16:47:36  -185.404760c -3.55  -2.60
iter:  16 16:51:02  -185.357596c -4.00  -2.67
iter:  17 16:54:28  -185.363551c -4.19  -2.80
iter:  18 16:57:55  -185.345204c -4.33  -2.83
iter:  19 17:01:19  -185.324219c -4.25  -2.90
iter:  20 17:04:37  -185.316793c -4.30  -3.06
iter:  21 17:07:55  -185.317854c -5.02  -3.19
iter:  22 17:11:16  -185.312702c -4.96  -3.21
iter:  23 17:14:37  -185.312741c -5.11  -3.31
iter:  24 17:17:58  -185.314705c -5.15  -3.35
iter:  25 17:21:17  -185.310504c -5.61  -3.34
iter:  26 17:24:36  -185.310364c -5.93  -3.48
iter:  27 17:27:54  -185.311054c -5.55  -3.54
iter:  28 17:31:16  -185.310423c -6.00  -3.64
iter:  29 17:34:39  -185.310366c -6.29  -3.69
iter:  30 17:37:58  -185.310551c -6.33  -3.78
iter:  31 17:41:21  -185.310262c -6.41  -3.82
iter:  32 17:44:45  -185.310166c -6.31  -3.86
iter:  33 17:48:05  -185.310143c -6.62  -4.10c
iter:  34 17:51:25  -185.310025c -6.84  -4.17c
iter:  35 17:54:48  -185.309970c -6.96  -4.21c
iter:  36 17:58:09  -185.309907c -6.99  -4.31c
iter:  37 18:01:31  -185.309826c -7.30  -4.48c
iter:  38 18:04:49  -185.309818c -7.86c -4.52c

Converged after 38 iterations.

Dipole moment: (-30.681437, -0.149991, 0.006120) |e|*Ang

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

Kinetic:       -310.861913
Potential:      +38.077883
External:        +0.000000
XC:             +93.726385
Entropy (-ST):   -3.588730
Local:           -4.457809
--------------------------
Free energy:   -187.104183
Extrapolated:  -185.309818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46126    1.48934
  0   478     -0.44752    1.43534
  0   479     -0.41864    1.31139
  0   480     -0.40966    1.27029

  1   477     -0.39336    1.19321
  1   478     -0.38191    1.13756
  1   479     -0.37660    1.11143
  1   480     -0.34771    0.96746


Fermi level: -0.35422

No gap

Forces in eV/Ang:
  0 Pd    0.14698   -0.13778   -0.04226
  1 Pd   -0.04991   -0.03066   -0.09844
  2 Pd   -0.22907   -0.14439    0.06477
  3 Au    0.02521    0.09769   -0.60988
  4 Pd    0.29658    0.06173    0.24131
  5 Pd    0.07649   -0.26550    0.19271
  6 Au   -0.16702    0.22641    0.01563
  7 Pd    0.00140   -0.15160   -0.23255
  8 Au   -0.03849   -0.02211   -0.01697
  9 Pd    0.09001    0.18005   -0.06723
 10 Pd    0.33051   -0.05595   -0.22934
 11 Pd   -0.06937   -0.17604   -0.07868
 12 Pd   -0.07688   -0.20109    0.06590
 13 Pd    0.09539    0.00818   -0.07306
 14 Pd    0.01601   -0.08751    0.09296
 15 Au    0.12065    0.07152    0.60571
 16 Pd   -0.08134    0.19984   -0.04506
 17 Pd   -0.01653   -0.04277    0.10938
 18 Pd   -0.06034    0.13452    0.06350
 19 Pd   -0.05812    0.11661    0.12678
 20 Pd    0.05791   -0.01898   -0.07834
 21 Pd   -0.05140    0.01027    0.02198
 22 Pd    0.01619   -0.11012   -0.23920
 23 Pd   -0.00674    0.14488   -0.09722
 24 Au   -0.26606   -0.30621   -0.21537
 25 Au    0.00451    0.17830   -0.23674
 26 Pd    0.17275   -0.14701   -0.37520
 27 Pd    0.29149   -0.05192   -0.24231
 28 Pd    0.15464   -0.01473   -0.07284
 29 Au    0.20961    0.01683    0.47955
 30 Pd    0.01434    0.06710    0.23844
 31 Au   -0.06976   -0.07969    0.81898
 32 Au    0.11000   -0.16387   -0.43946
 33 Pd   -0.03078   -0.00070   -0.02208
 34 Pd   -0.02356   -0.17413   -0.05455
 35 Au    0.10354   -0.02545   -0.61332
 36 Pd    0.10959    0.17594    0.08518
 37 Au   -0.00415   -0.18958    0.19252
 38 Pd   -0.27535    0.04562    0.24252
 39 Pd   -0.06255    0.03114    0.25900
 40 Pd   -0.15067   -0.10454    0.11169
 41 Au    0.00192   -0.00760   -0.00382
 42 Pd   -0.14963    0.04381    0.09762
 43 Pd   -0.01936    0.22674    0.09459
 44 Pd   -0.10031    0.13729   -0.05913
 45 Pd   -0.18294    0.06103    0.08558
 46 Pd    0.14681   -0.06372    0.04595
 47 Pd   -0.00426   -0.09691   -0.00882
 48 Au   -0.09057    0.15847   -0.42852
 49 Pd    0.01042    0.01257    0.08095
 50 Pd    0.20933    0.14237    0.04826
 51 Pd    0.06683   -0.11524    0.10250
 52 Pd   -0.09105   -0.16792    0.08903
 53 Pd   -0.05782    0.17177    0.04118
 54 Pd    0.01480   -0.12232    0.23013
 55 Pd    0.12996    0.17867    0.07565
 56 Pd    0.20071    0.07534   -0.17820
 57 Pd    0.00963   -0.00455   -0.07432
 58 Pd   -0.18461    0.03007   -0.06138
 59 Pd   -0.30054    0.08822    0.07128
 60 Pd   -0.17800    0.17852    0.07807
 61 Pd   -0.23125    0.01430    0.06933
 62 Pd    0.00964   -0.00652   -0.13789
 63 Pd    0.12338    0.00134   -0.10481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716970   -0.013778    9.995774    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116045    2.454306    9.990156    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516894   -0.014439   10.006477    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.961086    2.467141    9.939012    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.406987    3.282669   12.340964    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966214    0.792574   12.336103    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.523098    3.299137   12.318396    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121176    0.803964   12.293578    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.535951    1.636037   14.631968    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967566    4.113625   14.626942    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.410381    1.632653   14.610732    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789157    4.078016   14.625797    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207170    4.894636   16.957088    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805633    2.458190   16.943192    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378931    4.905993   16.959794    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.970630    2.464524   17.011069    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531666    4.934728    9.995494    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956912    7.367839   10.010938    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371295    4.928196   10.006350    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790282    7.383777   10.012678    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220649    8.189342   12.308998    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790954    5.734895   12.319031    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378948    8.180229   12.292912    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957891    5.748356   12.307111    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.350724    6.522371   14.612128    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796545    9.028194   14.609991    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232133    6.538291   14.596145    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.662772    9.005172   14.609434    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392794   -0.001473   16.943214    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.654584    7.373799   16.998453    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541234    0.006710   16.974342    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.789118    7.364147   17.032395    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.388329   -0.016387    9.956054    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793016    2.457302    9.997792    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862387   -0.017413    9.994545    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.293861    2.454827    9.938668    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713231    3.294090   12.325350    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283093    0.800166   12.336084    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.187323    3.281058   12.341085    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789839    0.822238   12.342733    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199791    1.627794   14.644835    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633815    4.094860   14.633283    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687309    1.642629   14.643427    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119100    4.118294   14.643124    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.529770    4.928473   16.944584    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.102742    2.463475   16.959056    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716952    4.908372   16.955093    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283081    2.447681   16.949616    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.205801    4.930591    9.957148    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634665    7.373373   10.008095    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.723205    4.928981   10.004826    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127719    7.360592   10.010250    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530695    8.174448   12.325736    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115254    5.751045   12.320950    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053867    8.179008   12.339846    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.646618    5.751735   12.324398    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.072458    6.560526   14.615845    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472114    9.009909   14.626233    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.521340    6.555999   14.627527    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.928511    9.019186   14.640793    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.684472    0.017852   16.958304    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.935440    7.373546   16.957430    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865707   -0.000652   16.936709    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133374    7.372250   16.940017    ( 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 18:09:34  -192.829862  -1.55
iter:   2 18:12:56  -188.877261  -1.74  -1.91
iter:   3 18:16:15  -186.371629  -2.54  -2.14
iter:   4 18:19:33  -187.637583  -2.78  -2.34
iter:   5 18:22:51  -185.787900  -3.18  -2.13
iter:   6 18:26:00  -185.699263  -3.41  -2.60
iter:   7 18:29:12  -185.638337c -3.73  -2.68
iter:   8 18:32:29  -185.619369c -3.81  -2.84
iter:   9 18:35:45  -185.612366c -4.14  -2.95
iter:  10 18:39:03  -185.624907c -4.59  -3.06
iter:  11 18:42:21  -185.610903c -4.88  -3.00
iter:  12 18:45:36  -185.604864c -5.07  -3.11
iter:  13 18:48:53  -185.603348c -4.91  -3.21
iter:  14 18:52:07  -185.602141c -5.20  -3.29
iter:  15 18:55:18  -185.601494c -5.30  -3.38
iter:  16 18:58:28  -185.604376c -5.57  -3.43
iter:  17 19:01:39  -185.602995c -5.55  -3.36
iter:  18 19:04:53  -185.600835c -5.57  -3.43
iter:  19 19:08:04  -185.600666c -5.66  -3.61
iter:  20 19:11:16  -185.600505c -5.85  -3.72
iter:  21 19:14:31  -185.600246c -6.20  -3.80
iter:  22 19:17:45  -185.600851c -6.08  -3.86
iter:  23 19:20:58  -185.600575c -6.22  -3.78
iter:  24 19:24:11  -185.600248c -6.58  -3.87
iter:  25 19:27:25  -185.600320c -6.59  -4.02c
iter:  26 19:30:38  -185.600351c -6.86  -4.09c
iter:  27 19:33:53  -185.600291c -6.96  -4.15c
iter:  28 19:37:09  -185.600436c -6.95  -4.20c
iter:  29 19:40:25  -185.600434c -7.11  -4.17c
iter:  30 19:43:38  -185.600345c -7.26  -4.22c
iter:  31 19:46:55  -185.600396c -7.65c -4.35c

Converged after 31 iterations.

Dipole moment: (-29.047864, 1.319443, 0.005172) |e|*Ang

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

Kinetic:       -326.738267
Potential:      +51.532072
External:        +0.000000
XC:             +95.848298
Entropy (-ST):   -3.592432
Local:           -4.446283
--------------------------
Free energy:   -187.396612
Extrapolated:  -185.600396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46564    1.48375
  0   478     -0.45432    1.43920
  0   479     -0.42362    1.30749
  0   480     -0.41345    1.26076

  1   477     -0.40003    1.19719
  1   478     -0.38750    1.13629
  1   479     -0.38505    1.12427
  1   480     -0.35414    0.97034


Fermi level: -0.36007

No gap

Forces in eV/Ang:
  0 Pd   -0.02533   -0.03153   -0.05397
  1 Pd    0.00975    0.00408   -0.04833
  2 Pd    0.00517   -0.01876    0.02027
  3 Au   -0.01322   -0.00290   -0.15703
  4 Pd   -0.10689   -0.01645   -0.05895
  5 Pd    0.05157    0.03544   -0.15815
  6 Au    0.11786   -0.00312   -0.11005
  7 Pd    0.00100    0.03177   -0.11715
  8 Au    0.11229    0.12804    0.13328
  9 Pd   -0.05883   -0.12792    0.05623
 10 Pd   -0.03814    0.01969    0.07305
 11 Pd    0.01432   -0.01712    0.09465
 12 Pd   -0.01582   -0.03916   -0.02699
 13 Pd    0.03253   -0.01588   -0.02265
 14 Pd    0.00792   -0.00627    0.04177
 15 Au    0.02053    0.01287    0.20356
 16 Pd   -0.02226    0.06535   -0.01736
 17 Pd   -0.03025    0.00349    0.02525
 18 Pd   -0.03919    0.05174    0.07374
 19 Pd   -0.01500    0.01779    0.03848
 20 Pd    0.02519   -0.04358   -0.03320
 21 Pd    0.05728    0.00429   -0.08643
 22 Pd   -0.01592   -0.05420   -0.01347
 23 Pd   -0.07332    0.00423   -0.10864
 24 Au    0.07297    0.15901    0.15639
 25 Au   -0.06703   -0.21633    0.12883
 26 Pd   -0.03081    0.05877    0.08683
 27 Pd    0.05857   -0.08069    0.09147
 28 Pd    0.07377    0.03006   -0.09946
 29 Au    0.01826   -0.03258    0.14277
 30 Pd   -0.00008   -0.00210    0.03902
 31 Au   -0.03756    0.00198    0.19892
 32 Au   -0.00099   -0.04613   -0.14847
 33 Pd    0.02034   -0.01217    0.05460
 34 Pd    0.02976   -0.06093    0.06805
 35 Au    0.00041   -0.00578   -0.16854
 36 Pd   -0.10340    0.00552   -0.04818
 37 Au   -0.02672    0.06826   -0.10731
 38 Pd    0.07516    0.01127   -0.09805
 39 Pd   -0.01192   -0.08838   -0.07675
 40 Pd   -0.00243   -0.00855    0.07022
 41 Au   -0.00119   -0.00535    0.05606
 42 Pd   -0.04991    0.04981    0.01284
 43 Pd    0.01913    0.06091    0.07278
 44 Pd   -0.00698    0.03269   -0.04756
 45 Pd   -0.02872    0.02554    0.02487
 46 Pd    0.02026    0.00312    0.00499
 47 Pd   -0.03514   -0.01998    0.01387
 48 Au    0.02226    0.01708   -0.15271
 49 Pd    0.03066    0.01349    0.06523
 50 Pd    0.04696    0.05203    0.05565
 51 Pd    0.01664   -0.02366    0.07626
 52 Pd   -0.05212   -0.02686    0.02932
 53 Pd    0.00499    0.07220    0.00414
 54 Pd    0.05854    0.02870   -0.06220
 55 Pd    0.00582   -0.01929   -0.10899
 56 Pd    0.01891    0.02639    0.09932
 57 Pd    0.01639   -0.03341   -0.01007
 58 Pd   -0.05965    0.03439   -0.03400
 59 Pd   -0.03460   -0.09075    0.05484
 60 Pd   -0.04307    0.00484    0.00288
 61 Pd   -0.03704   -0.00072   -0.02263
 62 Pd   -0.02498   -0.00252   -0.03496
 63 Pd    0.03653    0.01983   -0.07987

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716564   -0.019415    9.989223    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116308    2.454259    9.983319    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.513791   -0.018791   10.009720    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.960050    2.468388    9.912160    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400096    3.281866   12.338407    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973052    0.792184   12.321971    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.533256    3.302420   12.306666    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121308    0.804996   12.277104    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.547560    1.649621   14.646205    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962602    4.102581   14.631988    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.411517    1.633901   14.615014    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789606    4.073336   14.634841    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204218    4.887155   16.955204    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810700    2.456592   16.939558    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.380049    4.903911   16.965828    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.974795    2.467069   17.042920    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527942    4.945039    9.992883    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953355    7.367535   10.015436    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366063    4.935981   10.015393    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787719    7.387579   10.018894    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224318    8.184295   12.304130    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796368    5.735526   12.309974    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377474    8.172566   12.287619    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949803    5.751135   12.293729    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.354410    6.534782   14.625707    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.789320    9.007497   14.620228    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231543    6.542336   14.599594    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.673811    8.995558   14.615514    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.403298    0.001564   16.931221    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.659926    7.370521   17.021668    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541455    0.007555   16.982405    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.783913    7.363087   17.067153    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.389982   -0.024031    9.932861    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794737    2.455965   10.003382    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865249   -0.026832   10.001079    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.295562    2.453790    9.910507    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703728    3.297506   12.321469    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.280118    0.804564   12.327482    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.191100    3.283015   12.334291    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787540    0.813115   12.338521    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.197116    1.625191   14.654266    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633716    4.094156   14.639324    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.679482    1.648752   14.646386    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120872    4.128553   14.652560    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527406    4.934228   16.938461    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.096688    2.467231   16.963133    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.721507    4.907692   16.956372    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.279188    2.443956   16.950984    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.206774    4.934987    9.933669    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.638170    7.375043   10.016491    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.731666    4.936923   10.011656    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130600    7.356173   10.020191    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523565    8.168838   12.330352    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114872    5.761652   12.322060    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060476    8.180175   12.336757    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.649331    5.752494   12.313743    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.077728    6.564605   14.623805    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474053    9.006199   14.623948    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.511892    6.560224   14.622844    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.919936    9.010718   14.647904    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.676936    0.021236   16.959867    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.927707    7.373697   16.956076    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863142   -0.001031   16.930697    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.139325    7.374430   16.929645    ( 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 19:51:46  -187.603583  -2.25
iter:   2 19:55:00  -187.988712  -2.25  -2.19
iter:   3 19:58:16  -188.060407c -2.60  -2.20
iter:   4 20:01:38  -185.769682  -3.19  -2.14
iter:   5 20:04:59  -185.681312  -4.00  -2.80
iter:   6 20:08:22  -185.664891c -4.19  -3.01
iter:   7 20:11:46  -185.658943c -4.74  -3.09
iter:   8 20:15:04  -185.654079c -4.51  -3.21
iter:   9 20:18:21  -185.656449c -4.93  -3.33
iter:  10 20:21:39  -185.652467c -5.33  -3.31
iter:  11 20:24:55  -185.651733c -5.74  -3.47
iter:  12 20:28:08  -185.651695c -5.92  -3.53
iter:  13 20:31:22  -185.651237c -5.45  -3.61
iter:  14 20:34:37  -185.651247c -5.91  -3.71
iter:  15 20:37:50  -185.651445c -6.35  -3.80
iter:  16 20:41:06  -185.651204c -6.44  -3.79
iter:  17 20:44:17  -185.650993c -6.26  -3.87
iter:  18 20:47:30  -185.651260c -6.22  -4.02c
iter:  19 20:50:44  -185.650990c -6.66  -4.16c
iter:  20 20:53:58  -185.651006c -6.91  -4.27c
iter:  21 20:57:11  -185.651041c -7.08  -4.30c
iter:  22 21:00:25  -185.650976c -7.32  -4.31c
iter:  23 21:03:39  -185.650947c -7.22  -4.41c
iter:  24 21:06:52  -185.650965c -7.46c -4.49c

Converged after 24 iterations.

Dipole moment: (-28.546530, 1.615455, 0.006143) |e|*Ang

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

Kinetic:       -330.352769
Potential:      +54.476131
External:        +0.000000
XC:             +96.525399
Entropy (-ST):   -3.595420
Local:           -4.502016
--------------------------
Free energy:   -187.448675
Extrapolated:  -185.650965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47173    1.48858
  0   478     -0.45921    1.43949
  0   479     -0.42999    1.31449
  0   480     -0.41839    1.26133

  1   477     -0.40505    1.19815
  1   478     -0.39150    1.13232
  1   479     -0.39020    1.12592
  1   480     -0.35799    0.96552


Fermi level: -0.36489

No gap

Forces in eV/Ang:
  0 Pd   -0.05026    0.00011   -0.06624
  1 Pd    0.00898    0.02450   -0.04379
  2 Pd    0.04728    0.00919   -0.03798
  3 Au   -0.00035   -0.01203   -0.10178
  4 Pd   -0.05694   -0.01956   -0.05324
  5 Pd    0.00332    0.04388   -0.09342
  6 Au    0.00074   -0.05249   -0.04441
  7 Pd    0.01940    0.03323    0.08732
  8 Au   -0.01160   -0.07019    0.01783
  9 Pd    0.01032    0.00608    0.04662
 10 Pd   -0.07630    0.00465    0.03784
 11 Pd   -0.01631    0.05617   -0.00400
 12 Pd    0.00629    0.02848    0.00512
 13 Pd   -0.00472   -0.01165    0.05165
 14 Pd   -0.01122    0.01517    0.03098
 15 Au   -0.00570   -0.00407    0.14025
 16 Pd   -0.00662   -0.01039   -0.06366
 17 Pd   -0.02098    0.03206   -0.04104
 18 Pd   -0.00888    0.00092    0.01375
 19 Pd    0.00419   -0.00937   -0.03720
 20 Pd    0.01564    0.01586    0.06457
 21 Pd    0.03264   -0.03751    0.01377
 22 Pd   -0.03569    0.01619    0.07332
 23 Pd    0.00488   -0.00941    0.07501
 24 Au    0.01043   -0.03875    0.05906
 25 Au    0.03731    0.04815    0.07012
 26 Pd   -0.00760    0.02204    0.12857
 27 Pd   -0.06162   -0.00561    0.06822
 28 Pd    0.01285    0.01828   -0.03765
 29 Au   -0.03197   -0.02225    0.08194
 30 Pd   -0.00110   -0.01370   -0.01117
 31 Au    0.00400    0.00834    0.12587
 32 Au   -0.00414    0.00967   -0.10373
 33 Pd    0.01494   -0.01230    0.03856
 34 Pd    0.01780   -0.02030    0.02901
 35 Au   -0.00688    0.00988   -0.09543
 36 Pd   -0.01986   -0.01363   -0.04633
 37 Au   -0.00156    0.03195   -0.04145
 38 Pd    0.05002    0.00552   -0.09948
 39 Pd   -0.00603   -0.02671   -0.07754
 40 Pd    0.02185   -0.00626   -0.06115
 41 Au   -0.00644    0.05126   -0.01446
 42 Pd    0.06295   -0.04702   -0.05623
 43 Pd    0.00871   -0.02322   -0.05243
 44 Pd    0.03169    0.00257   -0.00168
 45 Pd    0.00735    0.00092    0.02961
 46 Pd   -0.02390    0.01468    0.04172
 47 Pd   -0.01563    0.00475    0.06112
 48 Au    0.02431   -0.01780   -0.10288
 49 Pd    0.01973    0.00638   -0.00707
 50 Pd   -0.00238   -0.00612    0.00308
 51 Pd    0.00123    0.02408   -0.01341
 52 Pd    0.03707    0.05133    0.02220
 53 Pd   -0.01098   -0.05821    0.04409
 54 Pd   -0.00557    0.05769   -0.05520
 55 Pd   -0.02461   -0.04422   -0.01976
 56 Pd   -0.09392   -0.01509    0.07030
 57 Pd    0.00325    0.01909   -0.03410
 58 Pd    0.07414   -0.03196   -0.04383
 59 Pd    0.03232   -0.01455   -0.04400
 60 Pd   -0.00247   -0.02385    0.00061
 61 Pd    0.01046   -0.01013    0.01985
 62 Pd   -0.01505   -0.00943    0.04144
 63 Pd   -0.00144    0.02199    0.00850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710893   -0.022419    9.978132    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117297    2.457103    9.974604    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517235   -0.020165   10.006743    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.959677    2.467882    9.885531    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391509    3.279404   12.331874    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976715    0.796207   12.305367    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.536934    3.298403   12.296297    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123746    0.808829   12.279734    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.550918    1.646721   14.654383    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962150    4.099418   14.639547    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.404132    1.634753   14.620450    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787492    4.077433   14.637857    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203387    4.886556   16.955321    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812708    2.454520   16.944006    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379223    4.904490   16.972608    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.976411    2.467976   17.076370    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525181    4.949055    9.983775    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949196    7.371139   10.012817    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.362477    4.940013   10.021215    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786880    7.388573   10.017556    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.228055    8.184000   12.309612    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802443    5.731249   12.307896    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372547    8.170791   12.293273    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946921    5.751814   12.296773    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.356074    6.533965   14.637768    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.790829    9.005363   14.632122    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231130    6.546104   14.615133    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.672273    8.990541   14.625379    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.410040    0.005031   16.921174    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.659224    7.366474   17.043735    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541478    0.006536   16.985537    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.781871    7.363302   17.101034    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.390670   -0.026837    9.908313    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797164    2.453886   10.010388    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868544   -0.034109   10.007175    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.295907    2.454444    9.884083    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697734    3.298078   12.314520    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.278640    0.809506   12.319598    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.197607    3.284728   12.320295    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785543    0.806094   12.328387    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.197979    1.622848   14.651299    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632893    4.100097   14.640113    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.683185    1.645802   14.641198    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122609    4.131094   14.650586    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.529831    4.937608   16.935380    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.094191    2.469218   16.968877    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.721177    4.908915   16.962229    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275595    2.442517   16.959011    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.209762    4.935388    9.909153    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642126    7.376593   10.019566    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.735915    4.940194   10.015160    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132277    7.356723   10.023245    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524658    8.171982   12.335435    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113106    5.759814   12.328115    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062678    8.187191   12.329707    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648054    5.748200   12.307119    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.069370    6.564832   14.635011    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475321    9.006934   14.618467    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.516118    6.558246   14.615208    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.918898    9.005720   14.645866    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.672627    0.020555   16.960956    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.924660    7.372584   16.958238    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860248   -0.002376   16.932592    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.142236    7.378058   16.925797    ( 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 21:11:42  -186.327031  -2.57
iter:   2 21:15:00  -185.936472  -2.76  -2.39
iter:   3 21:18:19  -185.711030  -3.71  -2.71
iter:   4 21:21:40  -185.723523c -4.30  -2.98
iter:   5 21:24:58  -185.692592c -4.63  -2.91
iter:   6 21:28:16  -185.683745c -4.59  -3.15
iter:   7 21:31:32  -185.682572c -5.07  -3.36
iter:   8 21:34:50  -185.681653c -5.18  -3.46
iter:   9 21:38:10  -185.681444c -5.72  -3.55
iter:  10 21:41:27  -185.683234c -5.61  -3.61
iter:  11 21:44:36  -185.683223c -5.59  -3.54
iter:  12 21:47:52  -185.681158c -5.86  -3.56
iter:  13 21:51:11  -185.681131c -6.14  -3.85
iter:  14 21:54:30  -185.681085c -6.59  -3.92
iter:  15 21:57:50  -185.681026c -6.56  -4.00
iter:  16 22:01:09  -185.681018c -6.49  -4.08c
iter:  17 22:04:29  -185.681048c -6.69  -4.12c
iter:  18 22:07:49  -185.680870c -6.78  -4.11c
iter:  19 22:11:09  -185.680855c -7.31  -4.34c
iter:  20 22:14:28  -185.680828c -7.32  -4.43c
iter:  21 22:17:48  -185.680803c -7.43c -4.52c

Converged after 21 iterations.

Dipole moment: (-27.406345, 2.316142, 0.006316) |e|*Ang

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

Kinetic:       -335.887243
Potential:      +59.052710
External:        +0.000000
XC:             +97.472058
Entropy (-ST):   -3.590691
Local:           -4.522983
--------------------------
Free energy:   -187.476149
Extrapolated:  -185.680803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47674    1.49049
  0   478     -0.46353    1.43873
  0   479     -0.43644    1.32320
  0   480     -0.42259    1.25984

  1   477     -0.40830    1.19210
  1   478     -0.39596    1.13205
  1   479     -0.39295    1.11720
  1   480     -0.36094    0.95772


Fermi level: -0.36940

No gap

Forces in eV/Ang:
  0 Pd   -0.00102    0.02311   -0.00774
  1 Pd   -0.00551   -0.00351   -0.02775
  2 Pd    0.00939    0.01691   -0.02826
  3 Au    0.00750    0.00088   -0.05994
  4 Pd    0.00730   -0.01484   -0.00515
  5 Pd   -0.01826    0.01810   -0.01774
  6 Au   -0.02990   -0.03867   -0.00134
  7 Pd    0.00279   -0.01379    0.05698
  8 Au   -0.00297   -0.03154   -0.01491
  9 Pd    0.01485   -0.01374    0.02313
 10 Pd   -0.04014    0.02129   -0.01739
 11 Pd   -0.00325   -0.00003   -0.05669
 12 Pd   -0.00235    0.03405    0.03223
 13 Pd   -0.01551    0.01049    0.03410
 14 Pd   -0.00243    0.00734    0.04114
 15 Au   -0.02792   -0.01208    0.05178
 16 Pd    0.01571   -0.03035   -0.03334
 17 Pd    0.00401    0.00875   -0.02446
 18 Pd    0.00967   -0.01737   -0.00617
 19 Pd    0.01062   -0.01053   -0.00755
 20 Pd   -0.02171    0.02992    0.07230
 21 Pd    0.01280   -0.01527    0.04088
 22 Pd    0.02579    0.03607    0.05501
 23 Pd    0.03274   -0.02394    0.07161
 24 Au    0.04301   -0.04095    0.01251
 25 Au    0.02132    0.03490    0.02738
 26 Pd   -0.02729    0.01335    0.08591
 27 Pd   -0.05188    0.02523    0.00592
 28 Pd   -0.03758   -0.00653    0.01211
 29 Au   -0.02574    0.01429    0.05533
 30 Pd    0.00559   -0.00947    0.01893
 31 Au    0.00266    0.01211    0.05999
 32 Au    0.00618    0.03582   -0.06857
 33 Pd    0.00127   -0.00780   -0.00885
 34 Pd   -0.00651    0.02296   -0.02594
 35 Au    0.00443   -0.00103   -0.04485
 36 Pd    0.02801   -0.03686   -0.03594
 37 Au    0.03849    0.02515   -0.02252
 38 Pd   -0.00468    0.00013   -0.03913
 39 Pd   -0.02008    0.04537   -0.02315
 40 Pd    0.01185    0.03849   -0.07755
 41 Au   -0.00343   -0.03031   -0.02430
 42 Pd    0.03599   -0.01022   -0.02522
 43 Pd   -0.00835   -0.07189   -0.05598
 44 Pd    0.01708   -0.01582    0.01585
 45 Pd    0.01568   -0.00818    0.00172
 46 Pd   -0.01746    0.00033    0.03257
 47 Pd    0.00847    0.01203    0.00461
 48 Au    0.00066   -0.00679   -0.04511
 49 Pd   -0.00524   -0.00471   -0.02660
 50 Pd   -0.01899   -0.02386   -0.02969
 51 Pd   -0.00274    0.02099   -0.02453
 52 Pd    0.03923    0.02287   -0.00929
 53 Pd   -0.01463   -0.05175    0.02202
 54 Pd   -0.03910    0.01369    0.00067
 55 Pd   -0.04014    0.00128    0.03128
 56 Pd   -0.05642    0.00372    0.00903
 57 Pd   -0.01884    0.01544   -0.03333
 58 Pd    0.03952   -0.03032    0.00464
 59 Pd    0.05660    0.03581   -0.03473
 60 Pd    0.01069   -0.01849    0.00107
 61 Pd    0.03016   -0.00216    0.03107
 62 Pd    0.01246   -0.00151    0.03121
 63 Pd   -0.02197    0.00351    0.01773

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708916   -0.021257    9.972207    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116889    2.457394    9.966392    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518955   -0.019103   10.002604    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.960362    2.468108    9.862771    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388023    3.276272   12.328372    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976834    0.800135   12.294151    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.536514    3.292298   12.290036    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124860    0.808310   12.284554    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.554606    1.645028   14.658347    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962752    4.093346   14.646454    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.396191    1.638498   14.620813    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786628    4.077471   14.632945    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202092    4.889546   16.959482    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812273    2.455039   16.949304    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378927    4.905248   16.982032    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.973782    2.467077   17.101183    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525788    4.948319    9.975728    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947686    7.373374   10.009628    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.361544    4.940561   10.024310    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787566    7.388220   10.017641    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226849    8.186938   12.320449    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.807514    5.727998   12.310813    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374541    8.173605   12.301684    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948719    5.749104   12.304541    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.364100    6.531451   14.646839    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.792392    9.004061   14.642436    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226686    6.550349   14.633304    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.666960    8.990286   14.630871    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.409100    0.005873   16.916989    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.656500    7.366538   17.063714    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542346    0.005031   16.991108    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.780356    7.364926   17.127732    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.392097   -0.024281    9.885679    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798518    2.451810   10.012569    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869305   -0.035137   10.006898    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.297002    2.454219    9.863232    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697476    3.293592   12.306208    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283054    0.815939   12.311592    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200033    3.285702   12.308616    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781499    0.808275   12.320792    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199381    1.627229   14.641594    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632136    4.097123   14.638425    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687495    1.645113   14.636784    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122370    4.123839   14.644326    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532458    4.937649   16.935245    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.094341    2.469528   16.971731    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719618    4.909183   16.968903    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274788    2.442967   16.962280    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.211042    4.935534    9.889867    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643393    7.376773   10.018724    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.736391    4.939619   10.013594    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133051    7.358862   10.023096    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528850    8.174842   12.336640    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110438    5.754447   12.333261    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059352    8.191572   12.326780    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.642437    5.747222   12.306888    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060042    6.566468   14.641773    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473434    9.008389   14.611541    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.520684    6.554386   14.612571    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.924869    9.007181   14.642086    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.671140    0.018397   16.961756    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.926368    7.371987   16.962934    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860563   -0.003064   16.936187    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.141316    7.380163   16.924617    ( 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 22:22:34  -186.095319  -2.71
iter:   2 22:25:43  -185.961993  -2.98  -2.51
iter:   3 22:28:56  -186.047547c -3.50  -2.68
iter:   4 22:32:12  -185.720403c -3.95  -2.52
iter:   5 22:35:28  -185.704678c -4.79  -3.02
iter:   6 22:38:43  -185.699066c -4.62  -3.24
iter:   7 22:41:59  -185.698035c -5.01  -3.42
iter:   8 22:45:13  -185.697524c -5.52  -3.53
iter:   9 22:48:29  -185.697402c -5.92  -3.59
iter:  10 22:51:43  -185.699093c -5.72  -3.62
iter:  11 22:54:58  -185.697296c -5.74  -3.53
iter:  12 22:58:16  -185.696649c -6.11  -3.81
iter:  13 23:01:31  -185.696722c -6.50  -3.95
iter:  14 23:04:45  -185.696618c -6.81  -3.99
iter:  15 23:07:51  -185.696520c -6.46  -4.06c
iter:  16 23:11:04  -185.696627c -6.56  -4.07c
iter:  17 23:14:19  -185.696405c -6.82  -4.01c
iter:  18 23:17:32  -185.696283c -7.11  -4.33c
iter:  19 23:20:46  -185.696319c -7.47c -4.43c

Converged after 19 iterations.

Dipole moment: (-26.771283, 2.584054, 0.006902) |e|*Ang

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

Kinetic:       -341.705775
Potential:      +63.921836
External:        +0.000000
XC:             +98.410731
Entropy (-ST):   -3.583797
Local:           -4.531213
--------------------------
Free energy:   -187.488217
Extrapolated:  -185.696319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.48027    1.49114
  0   478     -0.46721    1.44002
  0   479     -0.44096    1.32834
  0   480     -0.42578    1.25908

  1   477     -0.41063    1.18710
  1   478     -0.39952    1.13302
  1   479     -0.39468    1.10915
  1   480     -0.36292    0.95085


Fermi level: -0.37276

No gap

Forces in eV/Ang:
  0 Pd    0.02932    0.00712    0.02021
  1 Pd    0.00149   -0.01660   -0.01422
  2 Pd   -0.00718    0.00393   -0.00136
  3 Au   -0.00005    0.01244   -0.00552
  4 Pd    0.01011    0.00405   -0.00636
  5 Pd   -0.01638   -0.01152   -0.00428
  6 Au   -0.00804   -0.00327   -0.01068
  7 Pd    0.01315   -0.03428    0.00966
  8 Au   -0.00977   -0.02312   -0.00973
  9 Pd    0.01545    0.00517    0.01397
 10 Pd    0.01532    0.00110   -0.00621
 11 Pd    0.01081   -0.02711   -0.01802
 12 Pd   -0.00107    0.01142    0.01462
 13 Pd   -0.01500    0.00606   -0.01833
 14 Pd    0.00232   -0.01091    0.01986
 15 Au   -0.01596   -0.00900   -0.01527
 16 Pd    0.01959   -0.01793    0.01808
 17 Pd    0.02516   -0.01250    0.01895
 18 Pd    0.01514   -0.01022   -0.00161
 19 Pd    0.00777   -0.00378    0.03232
 20 Pd   -0.01892    0.01354    0.01815
 21 Pd    0.00143    0.01290    0.01338
 22 Pd    0.03221    0.00692    0.00311
 23 Pd    0.02724   -0.01609    0.03016
 24 Au   -0.00198   -0.03743    0.00556
 25 Au    0.01107    0.04276    0.02505
 26 Pd    0.00873   -0.02425    0.05083
 27 Pd   -0.01176    0.02901   -0.01176
 28 Pd   -0.02805   -0.00829    0.01405
 29 Au    0.00010    0.01822    0.01379
 30 Pd   -0.00048    0.00493    0.02997
 31 Au   -0.00309    0.00979    0.01710
 32 Au   -0.00511    0.01078   -0.00639
 33 Pd   -0.00190    0.01205   -0.04154
 34 Pd   -0.00999    0.02999   -0.03583
 35 Au   -0.00110    0.00286   -0.00701
 36 Pd    0.02372   -0.00834   -0.03541
 37 Au    0.00388   -0.00478   -0.01230
 38 Pd   -0.00811    0.00997   -0.02835
 39 Pd   -0.00581    0.02713    0.00313
 40 Pd   -0.01638    0.00114   -0.02707
 41 Au    0.00054   -0.00045   -0.01315
 42 Pd    0.01500   -0.00575    0.01030
 43 Pd   -0.02189   -0.02960   -0.00914
 44 Pd   -0.01435   -0.01414    0.00512
 45 Pd    0.00848   -0.00617   -0.01475
 46 Pd   -0.00201   -0.00371   -0.01234
 47 Pd    0.00938    0.00466   -0.03274
 48 Au   -0.01035    0.00333    0.01536
 49 Pd   -0.01564    0.00455   -0.00023
 50 Pd   -0.01666   -0.00980   -0.01943
 51 Pd   -0.00808    0.00185    0.00534
 52 Pd    0.01396   -0.00187   -0.01890
 53 Pd   -0.01189   -0.00505   -0.01390
 54 Pd   -0.02896   -0.01075    0.00083
 55 Pd   -0.02685    0.01882    0.03820
 56 Pd   -0.00868   -0.01092   -0.00995
 57 Pd   -0.00020    0.01635   -0.00816
 58 Pd    0.00187   -0.00611    0.03544
 59 Pd    0.00689    0.03907   -0.00745
 60 Pd    0.00757    0.00114    0.00591
 61 Pd    0.01283    0.00649    0.00685
 62 Pd    0.00812    0.01045   -0.02567
 63 Pd   -0.01772   -0.00762   -0.00645

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711479   -0.020364    9.972961    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117155    2.455710    9.963015    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518859   -0.018454   10.001660    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.960362    2.469441    9.857580    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387522    3.276032   12.326268    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975209    0.800009   12.290362    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.536283    3.290523   12.286930    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126709    0.804726   12.286469    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.554559    1.642302   14.658671    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964341    4.092311   14.649773    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395904    1.639333   14.620959    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787772    4.074710   14.630693    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201781    4.891403   16.961633    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810552    2.455641   16.948195    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379111    4.904199   16.986112    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.971550    2.465900   17.104780    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528039    4.946303    9.976164    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950102    7.372505   10.011182    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.362929    4.939671   10.025049    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788549    7.387696   10.021320    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224689    8.188819   12.324439    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808996    5.728793   12.312389    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378234    8.174682   12.303832    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951788    5.746711   12.309162    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.365640    6.527493   14.650223    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.793803    9.007915   14.648217    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226757    6.548683   14.643485    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.664553    8.993177   14.631429    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.406113    0.005336   16.917235    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.655882    7.368323   17.069323    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542396    0.005246   16.995423    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.779631    7.366420   17.135144    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391603   -0.022761    9.880347    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798731    2.452769   10.008616    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868556   -0.032172   10.003291    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.296924    2.454577    9.858119    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699422    3.291818   12.300215    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283970    0.817016   12.307993    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200375    3.287091   12.302210    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780167    0.811043   12.318931    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.197887    1.627942   14.636937    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632037    4.097005   14.636860    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.690124    1.644254   14.636971    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119953    4.119398   14.642347    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.531395    4.936129   16.935573    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.095345    2.468968   16.970720    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719021    4.908948   16.968712    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275458    2.443550   16.959440    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.210366    4.935825    9.887536    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642054    7.377450   10.018856    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.734643    4.938565   10.011410    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132281    7.359486   10.023984    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531105    8.175344   12.334879    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108644    5.752987   12.332686    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055771    8.191589   12.325573    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638276    5.748756   12.310523    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057010    6.565417   14.642748    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473258    9.010465   14.609335    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.521855    6.553068   14.615867    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.926723    9.011294   14.640628    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.671648    0.017981   16.962541    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.928103    7.372577   16.964381    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861299   -0.002016   16.933864    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.139241    7.379843   16.923356    ( 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 23:25:30  -185.852038  -3.30
iter:   2 23:28:44  -186.070172  -3.29  -2.75
iter:   3 23:31:58  -185.929790c -3.58  -2.57
iter:   4 23:35:12  -185.704597c -4.27  -2.63
iter:   5 23:38:26  -185.703176c -5.23  -3.42
iter:   6 23:41:34  -185.702397c -5.53  -3.54
iter:   7 23:44:42  -185.701520c -5.63  -3.66
iter:   8 23:48:02  -185.701440c -5.76  -3.79
iter:   9 23:51:21  -185.701274c -6.28  -3.94
iter:  10 23:54:40  -185.701818c -6.35  -4.02c
iter:  11 23:58:05  -185.701310c -6.43  -3.86
iter:  12 00:01:25  -185.701298c -6.59  -4.12c
iter:  13 00:04:43  -185.701210c -6.95  -4.25c
iter:  14 00:08:02  -185.701251c -7.34  -4.33c
iter:  15 00:11:21  -185.701206c -7.38  -4.38c
iter:  16 00:14:41  -185.701237c -7.17  -4.47c
iter:  17 00:17:51  -185.701134c -7.36  -4.30c
iter:  18 00:21:08  -185.701138c -7.73c -4.56c

Converged after 18 iterations.

Dipole moment: (-26.848635, 2.470783, 0.006475) |e|*Ang

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

Kinetic:       -341.997788
Potential:      +64.085284
External:        +0.000000
XC:             +98.540425
Entropy (-ST):   -3.581873
Local:           -4.538123
--------------------------
Free energy:   -187.492075
Extrapolated:  -185.701138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.48086    1.49033
  0   478     -0.46853    1.44214
  0   479     -0.44201    1.32950
  0   480     -0.42674    1.25982

  1   477     -0.41130    1.18653
  1   478     -0.40028    1.13286
  1   479     -0.39499    1.10675
  1   480     -0.36332    0.94885


Fermi level: -0.37356

No gap

Forces in eV/Ang:
  0 Pd    0.01385    0.00383    0.01857
  1 Pd    0.00272   -0.01367   -0.01026
  2 Pd    0.00161    0.00457   -0.00585
  3 Au    0.00268    0.00174   -0.00120
  4 Pd    0.01497   -0.00107    0.00678
  5 Pd    0.00114   -0.00532    0.01854
  6 Au   -0.00135   -0.00023    0.01928
  7 Pd    0.00031   -0.00628   -0.00178
  8 Au    0.01165    0.01219   -0.01825
  9 Pd   -0.00503   -0.00621   -0.00801
 10 Pd    0.00777   -0.00965   -0.02079
 11 Pd    0.01234   -0.01377   -0.00724
 12 Pd    0.00122    0.00055    0.01485
 13 Pd   -0.00981    0.00428   -0.02100
 14 Pd    0.00290   -0.01119    0.01325
 15 Au   -0.00504   -0.00139   -0.02353
 16 Pd    0.00910   -0.00094    0.02539
 17 Pd    0.01452   -0.00792    0.03018
 18 Pd    0.01110   -0.00675   -0.00664
 19 Pd    0.00817   -0.00397    0.02218
 20 Pd   -0.00450   -0.00688    0.02242
 21 Pd   -0.00494    0.01041    0.02607
 22 Pd    0.00658   -0.00442    0.01830
 23 Pd    0.00664   -0.00039    0.01436
 24 Au    0.00519    0.00875    0.00586
 25 Au   -0.00562   -0.02074    0.01572
 26 Pd   -0.00487   -0.00059    0.01136
 27 Pd    0.00980    0.00827   -0.01300
 28 Pd   -0.01410   -0.00648    0.01436
 29 Au    0.00022    0.01139    0.00864
 30 Pd    0.00102    0.00314    0.03236
 31 Au   -0.00172    0.00150    0.00562
 32 Au   -0.00327    0.00707    0.00770
 33 Pd   -0.01067    0.00896   -0.04413
 34 Pd   -0.00705    0.01490   -0.02506
 35 Au    0.00206    0.00305   -0.00534
 36 Pd    0.00597   -0.00382   -0.00610
 37 Au   -0.00294   -0.00409   -0.00331
 38 Pd   -0.00465    0.00033   -0.00338
 39 Pd   -0.00088    0.01143   -0.00577
 40 Pd   -0.00089    0.00302   -0.01293
 41 Au   -0.00424   -0.01820   -0.02314
 42 Pd   -0.01455    0.00822   -0.00955
 43 Pd    0.00083   -0.00586   -0.00979
 44 Pd   -0.01222   -0.01121    0.00617
 45 Pd    0.00509   -0.00229   -0.00843
 46 Pd   -0.00656   -0.00190   -0.01500
 47 Pd    0.00112    0.00379   -0.03477
 48 Au    0.00127    0.00680    0.01752
 49 Pd   -0.01485    0.00058    0.00501
 50 Pd   -0.01560   -0.00159   -0.01306
 51 Pd   -0.00011    0.00016    0.01047
 52 Pd   -0.00137   -0.01059   -0.01046
 53 Pd   -0.00043    0.01259   -0.01004
 54 Pd   -0.00455   -0.00852    0.01281
 55 Pd   -0.00506    0.01354    0.02100
 56 Pd    0.01693    0.00851   -0.01750
 57 Pd   -0.00570   -0.00708   -0.00394
 58 Pd   -0.01395    0.00806    0.01543
 59 Pd    0.00259    0.00267   -0.00554
 60 Pd   -0.00010    0.00476    0.01752
 61 Pd    0.00369    0.00634   -0.00342
 62 Pd    0.00009    0.00915   -0.03116
 63 Pd   -0.00842   -0.00131   -0.00806

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    59.607    59.606   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    324.261   324.261   1.1% |
Hamiltonian:                                35.624     0.160   0.0% |
 Atomic:                                     4.614     2.256   0.0% |
  XC Correction:                             2.358     2.358   0.0% |
 Calculate atomic Hamiltonians:             23.822    23.822   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.084     0.084   0.0% |
 XC 3D grid:                                 6.923     6.923   0.0% |
LCAO initialization:                       280.774     0.427   0.0% |
 LCAO eigensolver:                          12.620     0.008   0.0% |
  Calculate projections:                     0.279     0.279   0.0% |
  DenseAtomicCorrection:                     0.206     0.206   0.0% |
  Distribute overlap matrix:                 0.038     0.038   0.0% |
  Orbital Layouts:                           2.464     2.464   0.0% |
  Potential matrix:                          9.528     9.528   0.0% |
  Sum over cells:                            0.097     0.097   0.0% |
 LCAO to grid:                             264.683   264.683   0.9% |
 Set positions (LCAO WFS):                   3.044     0.730   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.689     1.689   0.0% |
  ST tci:                                    0.510     0.510   0.0% |
  mktci:                                     0.111     0.111   0.0% |
PWDescriptor:                                0.853     0.853   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                               29667.760   840.268   2.8% ||
 Davidson:                               26079.278  5632.907  18.5% |------|
  Apply H:                                1875.421  1838.604   6.0% |-|
   HMM T:                                   36.818    36.818   0.1% |
  Subspace diag:                          4116.068     0.048   0.0% |
   calc_h_matrix:                         2717.323   812.837   2.7% ||
    Apply H:                              1904.485  1864.558   6.1% |-|
     HMM T:                                 39.927    39.927   0.1% |
   diagonalize:                             74.201    74.201   0.2% |
   rotate_psi:                            1324.496  1324.496   4.3% |-|
  calc. matrices:                         8969.783  5226.221  17.1% |------|
   Apply H:                               3743.562  3669.068  12.0% |----|
    HMM T:                                  74.494    74.494   0.2% |
  diagonalize:                            2744.684  2744.684   9.0% |---|
  rotate_psi:                             2740.414  2740.414   9.0% |---|
 Density:                                 1751.288     0.010   0.0% |
  Atomic density matrices:                   3.976     3.976   0.0% |
  Mix:                                     687.879   687.879   2.3% ||
  Multipole moments:                         0.214     0.214   0.0% |
  Pseudo density:                         1059.209  1059.199   3.5% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              898.045     3.865   0.0% |
  Atomic:                                  113.182    55.681   0.2% |
   XC Correction:                           57.501    57.501   0.2% |
  Calculate atomic Hamiltonians:           604.176   604.176   2.0% ||
  Communicate:                               0.814     0.814   0.0% |
  Poisson:                                   2.248     2.248   0.0% |
  XC 3D grid:                              173.760   173.760   0.6% |
 Orthonormalize:                            98.882     0.004   0.0% |
  calc_s_matrix:                            16.321    16.321   0.1% |
  inverse-cholesky:                          1.243     1.243   0.0% |
  projections:                              54.190    54.190   0.2% |
  rotate_psi_s:                             27.124    27.124   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     111.970   111.970   0.4% |
-------------------------------------------------------------------
Total:                                             30480.926 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:22:02 2023
