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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 18:58:11 2023
Arch:   x86_64
Pid:    10327
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: 252.05 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd    PPd    APd    Pd     Au       
                                                            
            Pd     Au    AAu    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Pd    PPd    APd    AAu    Au               
           Pd    APd    PPd    PPd    Pd                    
                                                            
            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 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 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 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 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 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 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    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 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     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 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     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 Au     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 19:05:32  -240.583179
iter:   2 19:08:09  -223.329784  -1.32  -1.20
iter:   3 19:10:43  -222.825237  -1.27  -1.27
iter:   4 19:13:17  -226.417054  -0.86  -1.31
iter:   5 19:15:49  -202.844517  -0.96  -1.40
iter:   6 19:18:23  -192.189115  -1.92  -1.75
iter:   7 19:20:56  -188.094912  -1.97  -1.81
iter:   8 19:23:34  -187.530670  -2.52  -1.85
iter:   9 19:26:11  -187.183162  -2.10  -1.92
iter:  10 19:28:47  -186.100890  -2.64  -2.03
iter:  11 19:31:25  -185.859552  -3.06  -2.12
iter:  12 19:34:00  -185.668214c -3.13  -2.20
iter:  13 19:36:36  -185.483665c -2.95  -2.27
iter:  14 19:39:11  -185.456164c -3.40  -2.46
iter:  15 19:41:46  -185.441826c -3.73  -2.51
iter:  16 19:44:21  -185.544571c -3.82  -2.61
iter:  17 19:46:58  -185.386284c -3.89  -2.53
iter:  18 19:49:30  -185.359011c -4.03  -2.75
iter:  19 19:52:06  -185.341324c -4.01  -2.88
iter:  20 19:54:43  -185.337120c -4.72  -3.04
iter:  21 19:57:19  -185.333641c -4.81  -3.10
iter:  22 19:59:57  -185.342412c -4.77  -3.18
iter:  23 20:02:37  -185.333557c -4.87  -3.08
iter:  24 20:05:15  -185.327633c -5.24  -3.27
iter:  25 20:07:48  -185.327255c -5.57  -3.36
iter:  26 20:10:19  -185.327536c -5.34  -3.41
iter:  27 20:12:54  -185.327179c -5.80  -3.49
iter:  28 20:15:32  -185.327483c -5.87  -3.51
iter:  29 20:17:57  -185.327891c -5.99  -3.51
iter:  30 20:20:26  -185.327053c -6.37  -3.57
iter:  31 20:22:59  -185.327328c -6.42  -3.66
iter:  32 20:25:33  -185.327316c -6.20  -3.76
iter:  33 20:28:00  -185.327186c -6.25  -3.90
iter:  34 20:30:36  -185.326871c -6.19  -3.91
iter:  35 20:33:09  -185.327026c -6.60  -4.03c
iter:  36 20:35:47  -185.326667c -6.78  -4.12c
iter:  37 20:38:19  -185.326659c -7.29  -4.31c
iter:  38 20:40:51  -185.326586c -7.59c -4.43c

Converged after 38 iterations.

Dipole moment: (-27.991848, 2.332636, 0.006784) |e|*Ang

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

Kinetic:       -313.909929
Potential:      +40.948457
External:        +0.000000
XC:             +93.862846
Entropy (-ST):   -3.552975
Local:           -4.451472
--------------------------
Free energy:   -187.103073
Extrapolated:  -185.326586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45094    1.44805
  0   478     -0.43790    1.39445
  0   479     -0.42036    1.31795
  0   480     -0.40666    1.25509

  1   477     -0.37955    1.12466
  1   478     -0.36607    1.05784
  1   479     -0.35408    0.99796
  1   480     -0.34802    0.96764


Fermi level: -0.35449

No gap

Forces in eV/Ang:
  0 Pd    0.00525    0.26426    0.09335
  1 Pd    0.05718   -0.10391    0.10185
  2 Pd    0.01131    0.22622    0.07768
  3 Pd   -0.01146   -0.00572    0.13854
  4 Pd   -0.26111   -0.05542   -0.09703
  5 Pd    0.00516    0.04898    0.04040
  6 Pd    0.04297   -0.01858    0.06248
  7 Pd    0.07916    0.08001   -0.22289
  8 Pd    0.29839    0.03554   -0.42710
  9 Pd   -0.06429    0.00402   -0.22448
 10 Pd   -0.07915   -0.09182   -0.18427
 11 Au   -0.07643    0.08317    0.18103
 12 Pd    0.08670    0.03785   -0.00254
 13 Pd    0.13169   -0.06618    0.04449
 14 Pd    0.00327    0.15753    0.04721
 15 Au    0.16271   -0.01737    0.46161
 16 Pd    0.06902   -0.11594    0.08629
 17 Au   -0.19871   -0.02579   -0.42596
 18 Pd   -0.01321   -0.23057    0.05053
 19 Au    0.01296   -0.00653   -0.46358
 20 Pd    0.10427    0.09766    0.22032
 21 Pd   -0.09470    0.07377    0.10248
 22 Pd   -0.06845    0.08161    0.17845
 23 Pd    0.02816   -0.17794    0.05241
 24 Pd    0.00351   -0.03370   -0.07799
 25 Au    0.26503   -0.33605   -0.22667
 26 Pd    0.17122    0.01611   -0.02855
 27 Pd    0.00896   -0.01844   -0.07417
 28 Pd   -0.01449   -0.07122    0.03356
 29 Pd   -0.00765   -0.02445   -0.09759
 30 Pd    0.23972   -0.19862    0.11638
 31 Pd    0.05930   -0.17734    0.05796
 32 Pd    0.07488    0.12648    0.11156
 33 Pd   -0.07361   -0.01057   -0.00556
 34 Pd   -0.08617    0.09010    0.07368
 35 Pd    0.01886   -0.16017   -0.03735
 36 Pd    0.18043   -0.03495    0.05327
 37 Pd    0.01554   -0.14002   -0.11930
 38 Au    0.06836   -0.07373   -0.18619
 39 Pd   -0.09290   -0.08029   -0.12795
 40 Pd   -0.02083   -0.06862    0.06558
 41 Pd    0.12273    0.19798    0.09967
 42 Au   -0.27672    0.28343   -0.43169
 43 Pd   -0.00301    0.13513   -0.23764
 44 Pd   -0.00078    0.14526    0.07387
 45 Au    0.02289    0.26906    0.67018
 46 Pd   -0.08963    0.13878   -0.06293
 47 Pd   -0.24638    0.14166    0.10066
 48 Pd   -0.13508   -0.15543   -0.08345
 49 Au    0.09441    0.15193   -0.46239
 50 Au    0.11288   -0.15042   -0.45084
 51 Pd    0.06851    0.10972    0.03507
 52 Pd   -0.02179    0.11390   -0.10684
 53 Pd    0.03568   -0.03283    0.07501
 54 Pd    0.00303    0.05937    0.07631
 55 Pd    0.01857    0.08710    0.37425
 56 Pd   -0.26626   -0.14599   -0.06531
 57 Au   -0.11763    0.20393    0.01775
 58 Au    0.11589   -0.20762    0.00587
 59 Pd   -0.11151   -0.06580   -0.17667
 60 Au   -0.23934   -0.25309    0.82389
 61 Pd    0.02034   -0.09444    0.07564
 62 Pd   -0.08078    0.04719    0.08863
 63 Pd   -0.07815   -0.05750    0.15618

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702797    0.026426   10.009335    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126755    2.446982   10.010185    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540931    0.022622   10.007768    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957419    2.456800   10.013854    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351218    3.270954   12.307130    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959081    0.824022   12.320873    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544098    3.274638   12.323081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128952    0.827125   12.294543    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.569639    1.641802   14.590955    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952136    4.096022   14.611217    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369414    1.629066   14.615238    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.788451    4.103937   14.651768    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223528    4.918529   16.950243    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809263    2.450755   16.954947    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377656    4.930497   16.955219    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.974836    2.455635   16.996659    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546703    4.903150   10.008629    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.938694    7.369537    9.957404    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376008    4.891688   10.005053    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.797390    7.371463    9.953642    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225285    8.201006   12.338865    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786624    5.741245   12.327080    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370484    8.199401   12.334678    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961381    5.716074   12.322073    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377680    6.549622   14.625866    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822597    8.976759   14.610998    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231980    6.554603   14.630810    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634519    9.008520   14.626248    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375880   -0.007122   16.953854    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632857    7.369671   16.940739    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.563772   -0.019862   16.962136    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802024    7.354382   16.956294    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.384818    0.012648   10.011156    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788733    2.456315    9.999444    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.856126    0.009010   10.007368    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285393    2.441355    9.996265    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.720314    3.273001   12.322160    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285061    0.805122   12.304902    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.221694    3.269124   12.298213    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786803    0.811095   12.304038    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212775    1.631386   14.640223    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645896    4.115418   14.643633    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.674599    1.666591   14.590496    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120735    4.109133   14.609901    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539723    4.929270   16.957885    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.123326    2.484278   17.017516    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693309    4.928622   16.944205    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.258869    2.471538   16.960564    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201351    4.899201    9.991655    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643064    7.387309    9.953761    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.713560    4.899702    9.954916    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127887    7.383088   10.003507    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537622    8.202631   12.306149    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124604    5.730585   12.324334    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052690    8.197177   12.324463    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635480    5.742578   12.354258    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.025761    6.538393   14.627134    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459388    9.030758   14.635440    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.551390    6.532230   14.634252    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947414    9.003784   14.615998    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.678338   -0.025309   17.032887    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960599    7.362672   16.958062    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856665    0.004719   16.959361    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113221    7.366366   16.966116    ( 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 20:44:23  -192.704938  -1.61
iter:   2 20:46:44  -213.534277  -1.50  -1.91
iter:   3 20:49:06  -188.144684  -2.00  -1.63
iter:   4 20:51:33  -186.247497  -2.61  -2.17
iter:   5 20:54:04  -185.955883  -3.02  -2.40
iter:   6 20:56:33  -185.738987  -3.46  -2.48
iter:   7 20:59:01  -185.648434c -3.68  -2.63
iter:   8 21:01:32  -185.615163c -3.71  -2.78
iter:   9 21:04:02  -185.603091c -4.04  -2.92
iter:  10 21:06:34  -185.598974c -4.48  -3.04
iter:  11 21:09:02  -185.594442c -4.95  -3.11
iter:  12 21:11:20  -185.593667c -4.89  -3.19
iter:  13 21:13:35  -185.598776c -4.98  -3.22
iter:  14 21:15:53  -185.589899c -5.05  -3.19
iter:  15 21:17:57  -185.589820c -5.32  -3.42
iter:  16 21:19:56  -185.589447c -5.69  -3.44
iter:  17 21:22:03  -185.588774c -5.78  -3.54
iter:  18 21:24:16  -185.588887c -5.78  -3.61
iter:  19 21:26:31  -185.589075c -5.74  -3.58
iter:  20 21:28:59  -185.588153c -6.09  -3.64
iter:  21 21:31:40  -185.587951c -6.20  -3.78
iter:  22 21:34:21  -185.588336c -6.03  -3.83
iter:  23 21:37:01  -185.587989c -6.30  -3.93
iter:  24 21:39:38  -185.587972c -6.59  -4.05c
iter:  25 21:42:14  -185.588098c -6.89  -4.09c
iter:  26 21:44:52  -185.588054c -7.11  -4.11c
iter:  27 21:47:29  -185.588062c -7.08  -4.17c
iter:  28 21:50:09  -185.588271c -7.05  -4.24c
iter:  29 21:52:43  -185.588221c -7.33  -4.31c
iter:  30 21:55:08  -185.588256c -7.58c -4.39c

Converged after 30 iterations.

Dipole moment: (-27.797903, 0.533465, 0.001286) |e|*Ang

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

Kinetic:       -326.860575
Potential:      +51.705826
External:        +0.000000
XC:             +95.777704
Entropy (-ST):   -3.554238
Local:           -4.434092
--------------------------
Free energy:   -187.365375
Extrapolated:  -185.588256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45190    1.42865
  0   478     -0.44063    1.38157
  0   479     -0.42648    1.31954
  0   480     -0.41217    1.25390

  1   477     -0.38631    1.12955
  1   478     -0.37350    1.06613
  1   479     -0.36020    0.99975
  1   480     -0.35606    0.97905


Fermi level: -0.36026

No gap

Forces in eV/Ang:
  0 Pd   -0.00380    0.03133    0.04171
  1 Pd    0.04298    0.00015    0.02436
  2 Pd    0.03798    0.05323    0.05140
  3 Pd   -0.02334   -0.01952    0.05240
  4 Pd    0.00747   -0.03793    0.01555
  5 Pd    0.02815   -0.03357   -0.04778
  6 Pd   -0.02170    0.00897   -0.02843
  7 Pd    0.04027   -0.01015   -0.03367
  8 Pd   -0.04966    0.02274    0.05466
  9 Pd    0.00655   -0.10148    0.06048
 10 Pd   -0.02466    0.06236   -0.00582
 11 Au    0.01101   -0.06037   -0.01272
 12 Pd    0.03275    0.03468    0.03252
 13 Pd    0.01830   -0.03238    0.01318
 14 Pd   -0.02788    0.05299    0.02952
 15 Au    0.05326    0.02013    0.16464
 16 Pd    0.03008   -0.07735    0.08395
 17 Au    0.02269   -0.01036   -0.17324
 18 Pd   -0.00598   -0.06851    0.03835
 19 Au   -0.02862    0.03572   -0.15162
 20 Pd    0.08776   -0.02241   -0.20758
 21 Pd   -0.01006    0.05363   -0.02914
 22 Pd   -0.04013   -0.04197   -0.15708
 23 Pd    0.00964    0.03755   -0.10275
 24 Pd    0.00164   -0.00656    0.00518
 25 Au   -0.12114    0.18420    0.23187
 26 Pd    0.02133   -0.06873    0.04069
 27 Pd    0.07369    0.00848    0.01531
 28 Pd    0.00083   -0.03609    0.02019
 29 Pd    0.00574   -0.00936   -0.04453
 30 Pd   -0.00002   -0.02699   -0.03889
 31 Pd    0.04015   -0.07332    0.00148
 32 Pd    0.00505    0.07548    0.06421
 33 Pd   -0.05180   -0.01553   -0.02964
 34 Pd   -0.03503    0.06491    0.00027
 35 Pd    0.02434   -0.05695   -0.04363
 36 Pd    0.04446    0.10947   -0.17598
 37 Pd   -0.04487   -0.05210   -0.08153
 38 Au   -0.01152   -0.00659    0.05722
 39 Pd   -0.02651    0.02887   -0.03259
 40 Pd   -0.06047    0.05293   -0.03647
 41 Pd   -0.06250    0.02751    0.02837
 42 Au    0.12524   -0.13790    0.24828
 43 Pd    0.03157   -0.05389    0.05128
 44 Pd    0.01392    0.03670    0.03008
 45 Au   -0.04740   -0.03884    0.13955
 46 Pd   -0.01273    0.07254   -0.02391
 47 Pd   -0.01719    0.02960    0.01927
 48 Pd    0.00207   -0.01324    0.00864
 49 Au    0.02455    0.00336   -0.15409
 50 Au   -0.02184   -0.02221   -0.15891
 51 Pd   -0.01827    0.02051    0.05822
 52 Pd   -0.00787   -0.03987   -0.03910
 53 Pd   -0.02524    0.03424   -0.08853
 54 Pd   -0.01936   -0.03078   -0.02866
 55 Pd    0.02894    0.03432   -0.11619
 56 Pd    0.06321    0.07370    0.01093
 57 Au   -0.00464   -0.11376    0.05459
 58 Au   -0.07698    0.09492    0.02863
 59 Pd    0.04145    0.01603    0.07782
 60 Au    0.02167    0.02552    0.19047
 61 Pd   -0.01777   -0.04397    0.01682
 62 Pd   -0.04938   -0.02548    0.04761
 63 Pd   -0.03957   -0.01687   -0.00509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702487    0.033833   10.015118    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132097    2.445357   10.014309    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545033    0.031692   10.014304    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954828    2.454693   10.021453    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.347868    3.266161   12.307205    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962071    0.821327   12.316574    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542534    3.275271   12.321130    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134361    0.827339   12.287547    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.569219    1.644712   14.589860    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951799    4.085602   14.613921    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365617    1.634059   14.611728    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.788382    4.099013   14.653311    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228280    4.922709   16.953563    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813232    2.446365   16.957011    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.374828    4.938458   16.959014    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.982905    2.457440   17.020953    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550900    4.893329   10.018664    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.937902    7.368060    9.932784    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375182    4.880971   10.009813    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.794638    7.375050    9.930662    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.235997    8.200233   12.320899    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784090    5.747950   12.325687    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365258    8.196354   12.321268    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962821    5.717145   12.312285    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377905    6.548413   14.625170    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.814266    8.990483   14.631373    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.236886    6.547757   14.634563    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642273    9.009106   14.626658    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375738   -0.011974   16.956469    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633329    7.368319   16.934598    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.567554   -0.025785   16.959955    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807108    7.344009   16.957362    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.386521    0.022442   10.019550    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.782220    2.454544    9.996294    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851147    0.017138   10.008559    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288206    2.432944    9.991169    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.727755    3.283758   12.304821    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280672    0.797529   12.294596    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.221583    3.267279   12.301185    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.782598    0.812810   12.298652    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206200    1.635771   14.637491    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.641377    4.121385   14.648136    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.683169    1.656819   14.609331    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123949    4.105699   14.611448    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541149    4.935354   16.962159    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.118791    2.484512   17.042510    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690579    4.938306   16.940742    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.253204    2.476832   16.964143    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.199433    4.895379    9.991230    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.647090    7.390055    9.930544    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.713085    4.895033    9.931384    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127081    7.386939   10.010075    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536465    8.200310   12.300423    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122560    5.733604   12.316372    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050739    8.194934   12.322707    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638763    5.747498   12.348163    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.028088    6.543702   14.627232    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.457052    9.022224   14.641359    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.545267    6.538759   14.637302    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949935    9.004401   14.621249    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.676799   -0.026668   17.065568    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959084    7.356639   16.960994    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.850290    0.002831   16.965679    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107900    7.363716   16.968056    ( 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 21:59:01  -187.498065  -2.39
iter:   2 22:01:49  -197.024195  -1.99  -2.19
iter:   3 22:04:37  -186.408556  -2.48  -1.84
iter:   4 22:07:24  -185.737800  -3.19  -2.46
iter:   5 22:10:11  -185.664854  -3.80  -2.85
iter:   6 22:13:00  -185.654364c -4.40  -3.03
iter:   7 22:15:51  -185.648517c -4.84  -3.13
iter:   8 22:18:40  -185.645953c -4.74  -3.24
iter:   9 22:21:31  -185.642893c -4.93  -3.35
iter:  10 22:24:21  -185.642795c -5.37  -3.53
iter:  11 22:27:10  -185.642387c -5.86  -3.58
iter:  12 22:30:00  -185.642903c -5.43  -3.66
iter:  13 22:32:51  -185.641745c -5.86  -3.63
iter:  14 22:35:43  -185.641827c -6.33  -3.85
iter:  15 22:38:35  -185.641455c -6.50  -3.98
iter:  16 22:41:26  -185.641396c -6.54  -3.98
iter:  17 22:44:18  -185.641308c -6.53  -4.14c
iter:  18 22:47:10  -185.641225c -6.79  -4.23c
iter:  19 22:50:02  -185.641227c -6.95  -4.23c
iter:  20 22:52:52  -185.641284c -7.00  -4.42c
iter:  21 22:55:42  -185.641194c -7.55c -4.55c

Converged after 21 iterations.

Dipole moment: (-28.293990, -0.669689, -0.000567) |e|*Ang

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

Kinetic:       -330.267685
Potential:      +54.409794
External:        +0.000000
XC:             +96.509738
Entropy (-ST):   -3.551909
Local:           -4.517087
--------------------------
Free energy:   -187.417149
Extrapolated:  -185.641194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45633    1.42817
  0   478     -0.44319    1.37307
  0   479     -0.42924    1.31153
  0   480     -0.41631    1.25203

  1   477     -0.39062    1.12841
  1   478     -0.37742    1.06304
  1   479     -0.36460    0.99905
  1   480     -0.36046    0.97831


Fermi level: -0.36480

No gap

Forces in eV/Ang:
  0 Pd    0.00624   -0.03315   -0.02060
  1 Pd    0.01397    0.01793   -0.05349
  2 Pd    0.02347   -0.02491   -0.02950
  3 Pd   -0.01074   -0.00757   -0.02486
  4 Pd    0.05513    0.01473    0.04693
  5 Pd    0.00162   -0.03352    0.03109
  6 Pd   -0.01245    0.01642    0.03331
  7 Pd   -0.02932   -0.04141    0.11045
  8 Pd   -0.05078    0.00741    0.13989
  9 Pd   -0.00734   -0.00386    0.08342
 10 Pd   -0.01055    0.00574    0.06060
 11 Au   -0.01532   -0.00080   -0.00848
 12 Pd   -0.01524   -0.00641    0.05874
 13 Pd   -0.01094   -0.00185    0.01638
 14 Pd   -0.00161   -0.00805    0.01577
 15 Au   -0.01141    0.00492    0.08053
 16 Pd   -0.00020   -0.01263    0.01412
 17 Au    0.01392   -0.00067   -0.11543
 18 Pd    0.01793   -0.00115    0.00463
 19 Au   -0.00411    0.01259   -0.08744
 20 Pd   -0.04231   -0.02469   -0.06193
 21 Pd    0.02933    0.03342   -0.04374
 22 Pd    0.03870   -0.02643   -0.07695
 23 Pd   -0.01093    0.06126   -0.02011
 24 Pd   -0.00665    0.01326   -0.01812
 25 Au   -0.03642    0.03020    0.02920
 26 Pd   -0.05409    0.04617   -0.04787
 27 Pd   -0.04260    0.01531   -0.02468
 28 Pd   -0.00605    0.00119    0.02636
 29 Pd    0.00122    0.01226    0.01114
 30 Pd   -0.02424    0.03654   -0.01544
 31 Pd    0.00553   -0.00938    0.01319
 32 Pd   -0.01252    0.00756   -0.01035
 33 Pd    0.00057    0.02072   -0.03595
 34 Pd   -0.01331    0.00627   -0.04533
 35 Pd   -0.00811    0.01288   -0.03695
 36 Pd   -0.04146    0.01363   -0.00266
 37 Pd    0.01709    0.03618    0.07797
 38 Au    0.01953    0.02513    0.01634
 39 Pd    0.01116    0.00082    0.06545
 40 Pd    0.01869   -0.02173   -0.03433
 41 Pd    0.02239   -0.06947   -0.05109
 42 Au    0.02502   -0.01564    0.09938
 43 Pd   -0.01234   -0.05965    0.06807
 44 Pd   -0.00633   -0.02641    0.01585
 45 Au   -0.00055   -0.02843    0.06703
 46 Pd    0.02640    0.00476   -0.00270
 47 Pd    0.02496   -0.00845    0.00781
 48 Pd    0.01635    0.01052    0.02578
 49 Au    0.00210   -0.01837   -0.10661
 50 Au   -0.02796    0.02182   -0.11678
 51 Pd   -0.01540   -0.00798    0.00899
 52 Pd    0.01337   -0.03897   -0.00294
 53 Pd   -0.02347    0.01831   -0.05275
 54 Pd   -0.00331   -0.02767   -0.04209
 55 Pd    0.01160   -0.00544   -0.15585
 56 Pd    0.06837    0.01257   -0.03294
 57 Au    0.04749    0.00052   -0.01191
 58 Au   -0.00187    0.00454   -0.03308
 59 Pd    0.03525    0.03868    0.08072
 60 Au    0.00943    0.01672    0.13046
 61 Pd   -0.00604    0.01370    0.01346
 62 Pd   -0.00175   -0.02514    0.01855
 63 Pd   -0.00919   -0.00614    0.03662

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703205    0.034062   10.015337    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136443    2.446435   10.009600    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549848    0.033461   10.013578    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952296    2.452806   10.022121    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352193    3.265799   12.312808    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963538    0.816124   12.319104    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540514    3.277569   12.325039    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133205    0.822477   12.297822    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.564130    1.647078   14.605229    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950332    4.080846   14.624637    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362225    1.636329   14.617145    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.785914    4.097367   14.653878    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228737    4.923805   16.962584    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814189    2.443942   16.960253    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.373476    4.941579   16.962902    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.985661    2.458724   17.044095    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552993    4.886983   10.025121    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.938253    7.367217    9.905156    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377110    4.875098   10.012661    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.793046    7.378128    9.907145    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.235466    8.197252   12.306704    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786338    5.755492   12.319992    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367776    8.192121   12.306739    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962146    5.724563   12.305943    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377148    6.549455   14.622069    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.807615    8.998127   14.642244    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232818    6.551071   14.629685    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639943    9.011239   14.623176    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374805   -0.014219   16.961178    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633639    7.369225   16.932972    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.567318   -0.024585   16.957713    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810257    7.337507   16.959856    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.386015    0.028176   10.022284    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.779199    2.456462    9.990273    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846870    0.021810   10.003550    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288409    2.430253    9.984036    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.726430    3.289751   12.297665    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281192    0.798334   12.299866    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.224482    3.269380   12.303469    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781796    0.813160   12.304255    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205824    1.634338   14.632263    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643153    4.115899   14.643884    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.688363    1.652397   14.627559    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123638    4.097276   14.619607    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540902    4.935235   16.966407    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.116989    2.482441   17.065376    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692393    4.943699   16.938606    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.252723    2.478714   16.967210    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200004    4.894292    9.993943    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.649559    7.389655    9.904434    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.709887    4.895102    9.903882    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.125133    7.388107   10.014145    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537611    8.194922   12.297075    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118861    5.737046   12.306646    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049522    8.190740   12.316928    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641732    5.749307   12.327456    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.036443    6.546682   14.622595    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.461621    9.019963   14.642334    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.543177    6.540837   14.634267    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954933    9.009329   14.632932    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.676022   -0.026497   17.100757    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957791    7.355411   16.964389    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.846980   -0.000956   16.971203    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104066    7.361496   16.974532    ( 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 22:59:54  -186.300789  -2.59
iter:   2 23:02:41  -187.454940  -2.67  -2.41
iter:   3 23:05:29  -186.316108  -2.94  -2.22
iter:   4 23:08:18  -185.693298  -3.83  -2.44
iter:   5 23:11:08  -185.685264  -4.33  -3.10
iter:   6 23:13:57  -185.679105c -4.75  -3.16
iter:   7 23:16:47  -185.675941c -4.86  -3.30
iter:   8 23:19:37  -185.674924c -5.18  -3.44
iter:   9 23:22:27  -185.675325c -5.61  -3.55
iter:  10 23:25:13  -185.675771c -5.70  -3.53
iter:  11 23:28:01  -185.674044c -5.46  -3.54
iter:  12 23:30:49  -185.673904c -6.03  -3.87
iter:  13 23:33:33  -185.673706c -6.22  -3.95
iter:  14 23:36:23  -185.673605c -6.34  -4.07c
iter:  15 23:39:58  -185.673430c -6.55  -4.20c
iter:  16 23:42:50  -185.673690c -6.68  -4.14c
iter:  17 23:45:38  -185.673340c -6.77  -4.15c
iter:  18 23:48:24  -185.673360c -7.10  -4.47c
iter:  19 23:51:14  -185.673332c -7.57c -4.59c

Converged after 19 iterations.

Dipole moment: (-29.763537, -1.066093, 0.000498) |e|*Ang

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

Kinetic:       -336.126789
Potential:      +59.248236
External:        +0.000000
XC:             +97.483316
Entropy (-ST):   -3.544152
Local:           -4.506019
--------------------------
Free energy:   -187.445408
Extrapolated:  -185.673332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46152    1.43269
  0   478     -0.44624    1.36858
  0   479     -0.43134    1.30252
  0   480     -0.42021    1.25112

  1   477     -0.39284    1.11921
  1   478     -0.38090    1.05999
  1   479     -0.36816    0.99636
  1   480     -0.36420    0.97661


Fermi level: -0.36888

No gap

Forces in eV/Ang:
  0 Pd    0.00645   -0.01711   -0.01526
  1 Pd   -0.01661   -0.00133   -0.01174
  2 Pd   -0.00758   -0.03164   -0.02555
  3 Pd    0.01056    0.00246    0.00270
  4 Pd    0.01089    0.02436    0.02642
  5 Pd   -0.03369    0.02343    0.05316
  6 Pd    0.01264   -0.02001    0.05830
  7 Pd   -0.01916    0.01219    0.05777
  8 Pd    0.00275    0.00585    0.08511
  9 Pd   -0.01141    0.04401    0.03614
 10 Pd   -0.00926   -0.02971    0.07388
 11 Au    0.02023    0.03848    0.01503
 12 Pd   -0.01227   -0.02244   -0.00902
 13 Pd   -0.00952    0.00655    0.00002
 14 Pd    0.00730   -0.02901    0.00561
 15 Au   -0.02042   -0.00224    0.03832
 16 Pd   -0.01524    0.02309   -0.02268
 17 Au   -0.00829    0.00198   -0.04558
 18 Pd    0.00980    0.03066   -0.00787
 19 Au    0.01672   -0.01248   -0.05441
 20 Pd   -0.04974   -0.00735   -0.00567
 21 Pd    0.02083   -0.00862   -0.03004
 22 Pd    0.01531    0.00822   -0.00880
 23 Pd   -0.00183    0.01281    0.01311
 24 Pd   -0.01697    0.01293   -0.01571
 25 Au   -0.00617   -0.05885   -0.03763
 26 Pd    0.00665    0.01427   -0.05450
 27 Pd   -0.03061   -0.00982   -0.02791
 28 Pd   -0.00453    0.01198   -0.00148
 29 Pd   -0.00515    0.00827   -0.01191
 30 Pd   -0.01836    0.03124    0.02419
 31 Pd   -0.01608    0.03084    0.00487
 32 Pd   -0.00821   -0.02136   -0.01965
 33 Pd    0.02264    0.01323    0.00804
 34 Pd    0.01012   -0.01812   -0.00362
 35 Pd   -0.01069    0.02629   -0.00385
 36 Pd   -0.01141   -0.03671    0.02505
 37 Pd    0.03134    0.02357    0.05217
 38 Au   -0.00511    0.01180   -0.02828
 39 Pd    0.02098   -0.00652    0.02578
 40 Pd    0.02272   -0.01588    0.02553
 41 Pd    0.00580    0.01116   -0.03428
 42 Au   -0.02065    0.02959    0.02832
 43 Pd   -0.01318    0.00282    0.02032
 44 Pd   -0.00782   -0.02343    0.00753
 45 Au    0.00997   -0.00604    0.05108
 46 Pd    0.00851   -0.02930   -0.00890
 47 Pd    0.01353   -0.01540    0.00823
 48 Pd    0.00619    0.01855   -0.01440
 49 Au   -0.01779    0.00250   -0.06359
 50 Au    0.00527    0.00176   -0.06613
 51 Pd    0.00524   -0.00818   -0.04199
 52 Pd    0.04851    0.01840   -0.01106
 53 Pd   -0.01451   -0.04236   -0.00465
 54 Pd   -0.01158    0.00752   -0.02248
 55 Pd    0.00641   -0.00164   -0.06019
 56 Pd   -0.02057   -0.02883   -0.04425
 57 Au    0.00367    0.02570   -0.00947
 58 Au    0.02894   -0.04195   -0.01005
 59 Pd    0.02323   -0.00427    0.03168
 60 Au    0.00651   -0.00555    0.07570
 61 Pd   -0.00268    0.01886   -0.00143
 62 Pd    0.01282   -0.00293    0.00745
 63 Pd    0.01837    0.00659    0.01216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704217    0.033440   10.014725    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136669    2.446210   10.007697    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551187    0.031702   10.011486    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952407    2.452074   10.024614    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354273    3.267886   12.318177    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959993    0.817236   12.326057    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541276    3.275556   12.333709    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131587    0.822860   12.307069    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562688    1.649299   14.621568    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948310    4.082908   14.633623    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359054    1.634227   14.628278    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.788179    4.100903   14.656365    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228334    4.922038   16.964648    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814041    2.443084   16.961643    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.373361    4.940330   16.965728    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.985551    2.459270   17.061869    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552479    4.885969   10.026316    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.937191    7.366893    9.885020    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378799    4.875168   10.013566    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.794207    7.378188    9.887362    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.231130    8.195087   12.296885    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789294    5.758059   12.313717    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369253    8.191210   12.297693    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962071    5.728866   12.303333    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374607    6.551267   14.618919    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.802352    8.996045   14.645729    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.233817    6.552070   14.621749    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.637122    9.010608   14.618502    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373892   -0.014383   16.962914    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633134    7.370291   16.929276    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.565424   -0.021251   16.959789    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810163    7.337466   16.961439    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385102    0.029250   10.022426    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.779877    2.458370    9.988931    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.845879    0.022639   10.001937    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287707    2.431113    9.980217    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.726303    3.289180   12.294441    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284529    0.799950   12.305946    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.224428    3.271188   12.301126    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783494    0.812900   12.308064    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207144    1.633000   14.633634    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643059    4.117415   14.639028    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.689527    1.652362   14.642146    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122583    4.094309   14.625370    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540126    4.933402   16.969702    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.116637    2.480782   17.084826    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693434    4.943516   16.935896    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.253232    2.478338   16.970064    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200661    4.895748    9.992618    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.648709    7.390480    9.882593    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.709509    4.894258    9.881207    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.125048    7.388199   10.011077    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.544475    8.195300   12.293163    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115214    5.732858   12.301098    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047020    8.189989   12.311630    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644317    5.750814   12.311282    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.036734    6.545045   14.615207    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.462859    9.020393   14.642869    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.544879    6.537514   14.632867    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960380    9.010295   14.642194    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.676589   -0.027313   17.128929    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956624    7.356192   16.965818    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.846240   -0.002962   16.975375    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104256    7.361168   16.978339    ( 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 23:55:16  -186.017141  -2.81
iter:   2 23:58:05  -186.196984  -3.05  -2.54
iter:   3 00:00:52  -186.140389c -3.32  -2.51
iter:   4 00:03:41  -185.702008  -4.01  -2.47
iter:   5 00:06:30  -185.696942c -4.77  -3.20
iter:   6 00:09:20  -185.692456c -4.84  -3.32
iter:   7 00:12:11  -185.690992c -5.06  -3.44
iter:   8 00:15:01  -185.690708c -5.74  -3.60
iter:   9 00:17:54  -185.690262c -5.80  -3.65
iter:  10 00:20:42  -185.695178c -5.54  -3.75
iter:  11 00:23:30  -185.690374c -5.80  -3.46
iter:  12 00:26:19  -185.690015c -6.51  -4.01c
iter:  13 00:29:08  -185.690128c -6.80  -4.07c
iter:  14 00:31:58  -185.689991c -6.82  -4.10c
iter:  15 00:35:08  -185.689840c -6.88  -4.21c
iter:  16 00:38:12  -185.689962c -6.99  -4.29c
iter:  17 00:40:59  -185.689785c -7.18  -4.20c
iter:  18 00:43:45  -185.689752c -7.34  -4.36c
iter:  19 00:46:12  -185.689812c -7.40c -4.49c

Converged after 19 iterations.

Dipole moment: (-29.910960, -1.046345, 0.002289) |e|*Ang

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

Kinetic:       -340.881676
Potential:      +63.244464
External:        +0.000000
XC:             +98.249083
Entropy (-ST):   -3.538061
Local:           -4.532652
--------------------------
Free energy:   -187.458843
Extrapolated:  -185.689812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46487    1.43691
  0   478     -0.44826    1.36735
  0   479     -0.43239    1.29680
  0   480     -0.42228    1.25004

  1   477     -0.39427    1.11491
  1   478     -0.38307    1.05931
  1   479     -0.37020    0.99504
  1   480     -0.36655    0.97682


Fermi level: -0.37119

No gap

Forces in eV/Ang:
  0 Pd    0.00238   -0.00893   -0.00294
  1 Pd   -0.01063   -0.00673    0.01749
  2 Pd   -0.01687   -0.01209   -0.00337
  3 Pd    0.01211    0.00630    0.02604
  4 Pd   -0.00534    0.01334    0.03391
  5 Pd   -0.02083    0.02563    0.03655
  6 Pd    0.01464   -0.01051    0.03735
  7 Pd   -0.00778    0.01891    0.03262
  8 Pd    0.00217   -0.00505    0.06696
  9 Pd    0.01939    0.01753    0.02046
 10 Pd   -0.00065    0.00188    0.04419
 11 Au    0.00030    0.01857   -0.00500
 12 Pd   -0.00054   -0.00388   -0.02576
 13 Pd   -0.00754    0.00697    0.00158
 14 Pd    0.00972   -0.01856    0.00075
 15 Au   -0.01528    0.00048    0.01052
 16 Pd   -0.01226    0.01645   -0.01390
 17 Au    0.00005    0.00209    0.01038
 18 Pd   -0.00527    0.03231   -0.00844
 19 Au   -0.00180   -0.01277   -0.01422
 20 Pd   -0.03359    0.00312   -0.00933
 21 Pd    0.00160   -0.00521   -0.02475
 22 Pd    0.01222    0.00700   -0.01231
 23 Pd   -0.00391   -0.00537   -0.00455
 24 Pd    0.00776   -0.00488   -0.01021
 25 Au    0.02376   -0.04703   -0.03858
 26 Pd    0.00706    0.01524   -0.04016
 27 Pd   -0.03268   -0.01691   -0.01631
 28 Pd   -0.00903    0.00225   -0.00426
 29 Pd   -0.00536   -0.00107   -0.02959
 30 Pd   -0.01207    0.00712    0.02390
 31 Pd   -0.01251    0.02276   -0.01067
 32 Pd   -0.00643   -0.01783   -0.00210
 33 Pd    0.01268   -0.00211    0.02030
 34 Pd    0.01944   -0.01514    0.01526
 35 Pd   -0.00440    0.01528    0.00878
 36 Pd   -0.00642   -0.03300    0.02510
 37 Pd    0.02843    0.02426    0.03307
 38 Au   -0.00376   -0.00485   -0.01009
 39 Pd    0.00164   -0.00312    0.01308
 40 Pd    0.01621    0.00340    0.02509
 41 Pd    0.00737    0.00836   -0.03199
 42 Au   -0.01896    0.03163    0.00134
 43 Pd   -0.01931    0.00656    0.00944
 44 Pd   -0.01056   -0.01540    0.01185
 45 Au    0.00424    0.00727    0.02580
 46 Pd   -0.00474   -0.02454   -0.01210
 47 Pd    0.00777   -0.01099    0.01397
 48 Pd    0.00955    0.01727   -0.04064
 49 Au   -0.00084    0.00557   -0.01285
 50 Au    0.01505   -0.00026   -0.00951
 51 Pd    0.00034   -0.00871   -0.03316
 52 Pd    0.02243    0.00920   -0.00478
 53 Pd    0.00074   -0.03093   -0.00860
 54 Pd   -0.00067    0.01297   -0.03211
 55 Pd    0.01042   -0.00031   -0.05233
 56 Pd   -0.01476   -0.01563   -0.03555
 57 Au    0.00263   -0.00983   -0.02246
 58 Au   -0.00943   -0.00624   -0.01395
 59 Pd   -0.00114   -0.00822    0.01390
 60 Au    0.00303   -0.01039    0.02006
 61 Pd    0.00471    0.01089   -0.00328
 62 Pd    0.01752    0.00528    0.00444
 63 Pd    0.00988    0.00272   -0.01823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705123    0.032152   10.014589    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136115    2.445063   10.009632    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550041    0.029852   10.010620    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953890    2.452308   10.031111    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354896    3.270534   12.327376    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955375    0.821037   12.335162    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543590    3.273239   12.344191    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129963    0.825559   12.317660    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.561111    1.650073   14.643186    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950630    4.084810   14.643414    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356701    1.634760   14.641528    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.789100    4.104655   14.656561    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228607    4.921209   16.962742    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813084    2.443110   16.963152    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.374413    4.937748   16.968067    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.984013    2.460050   17.077149    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550841    4.886409   10.026501    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.937047    7.366845    9.871590    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378812    4.879002   10.013444    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.793815    7.376912    9.870669    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224585    8.193962   12.286069    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791033    5.760061   12.305478    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371753    8.190883   12.287396    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961423    5.731335   12.299090    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374716    6.551279   14.615394    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.801521    8.990538   14.645332    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.235326    6.554574   14.611181    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630979    9.007790   14.613330    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.371811   -0.014887   16.963858    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632100    7.370565   16.921623    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.562497   -0.018784   16.964037    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808948    7.339464   16.960664    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383602    0.028498   10.023422    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781232    2.458889    9.990640    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.847722    0.021946   10.003227    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287009    2.432948    9.978461    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.725652    3.285555   12.293870    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290371    0.804187   12.313874    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.223964    3.271329   12.299394    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784049    0.812689   12.312256    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209614    1.633551   14.637420    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643629    4.119303   14.631199    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.689193    1.655310   14.654807    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119189    4.092284   14.631337    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538121    4.930456   16.974228    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.116301    2.480512   17.103149    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693116    4.940952   16.931949    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.254446    2.476962   16.974456    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202681    4.899031    9.985454    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.648859    7.391846    9.864841    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.711240    4.893486    9.863409    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124574    7.387203   10.005318    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551496    8.195834   12.289550    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112860    5.726534   12.294606    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045332    8.190926   12.302559    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648086    5.752189   12.290696    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.036224    6.543013   14.605275    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.464356    9.017008   14.640156    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.542678    6.536513   14.629860    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963867    9.010151   14.651361    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.677538   -0.029136   17.152543    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956490    7.357618   16.966586    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847780   -0.003797   16.979439    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104979    7.360954   16.977696    ( 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 00:50:07  -186.037774  -2.72
iter:   2 00:52:50  -187.160386  -2.95  -2.55
iter:   3 00:55:31  -185.905562  -3.17  -2.26
iter:   4 00:58:10  -185.711629  -4.14  -2.66
iter:   5 01:00:52  -185.707786c -4.61  -3.19
iter:   6 01:03:31  -185.702391c -4.86  -3.27
iter:   7 01:06:11  -185.700446c -4.87  -3.40
iter:   8 01:08:38  -185.700270c -5.59  -3.56
iter:   9 01:11:22  -185.700267c -5.60  -3.60
iter:  10 01:14:04  -185.699756c -5.73  -3.74
iter:  11 01:16:45  -185.699832c -5.98  -3.78
iter:  12 01:19:29  -185.699628c -6.50  -3.98
iter:  13 01:22:12  -185.699430c -6.56  -4.08c
iter:  14 01:24:55  -185.699351c -6.43  -4.20c
iter:  15 01:27:36  -185.699292c -6.83  -4.39c
iter:  16 01:30:17  -185.699180c -7.04  -4.50c
iter:  17 01:32:57  -185.699279c -7.42c -4.45c

Converged after 17 iterations.

Dipole moment: (-29.853061, -0.785028, 0.002625) |e|*Ang

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

Kinetic:       -343.119843
Potential:      +64.993856
External:        +0.000000
XC:             +98.714099
Entropy (-ST):   -3.531969
Local:           -4.521406
--------------------------
Free energy:   -187.465263
Extrapolated:  -185.699279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46902    1.44218
  0   478     -0.45131    1.36824
  0   479     -0.43406    1.29145
  0   480     -0.42479    1.24849

  1   477     -0.39643    1.11154
  1   478     -0.38612    1.06038
  1   479     -0.37341    0.99688
  1   480     -0.36954    0.97755


Fermi level: -0.37403

No gap

Forces in eV/Ang:
  0 Pd   -0.00210    0.00866    0.00447
  1 Pd   -0.00244   -0.00401    0.03482
  2 Pd   -0.02052    0.00668    0.01325
  3 Pd    0.00832    0.01150    0.03600
  4 Pd   -0.00601    0.00722   -0.00240
  5 Pd   -0.00284    0.00859    0.01523
  6 Pd    0.00117    0.00909    0.02022
  7 Pd    0.01333    0.01035    0.00060
  8 Pd    0.00086   -0.00418   -0.00069
  9 Pd   -0.00496    0.01630   -0.00580
 10 Pd    0.01500   -0.00873   -0.00283
 11 Au    0.01395    0.00519   -0.00699
 12 Pd    0.00137    0.00366   -0.04293
 13 Pd    0.00016    0.00656    0.00884
 14 Pd    0.00369    0.00165    0.00281
 15 Au   -0.00621    0.00113    0.01735
 16 Pd   -0.00269    0.00389   -0.01750
 17 Au   -0.00487    0.00163    0.02498
 18 Pd   -0.00262    0.00642   -0.01144
 19 Au    0.00190   -0.00986   -0.01180
 20 Pd    0.00480    0.01180    0.00620
 21 Pd   -0.00235   -0.02275   -0.00230
 22 Pd   -0.00336    0.01178    0.03797
 23 Pd   -0.00429   -0.02489    0.02023
 24 Pd   -0.00147   -0.01122   -0.01088
 25 Au    0.00557    0.00137   -0.03200
 26 Pd    0.00373   -0.02350   -0.02723
 27 Pd    0.01372    0.00254   -0.00168
 28 Pd   -0.00083   -0.00343   -0.01369
 29 Pd   -0.00163   -0.00581   -0.02902
 30 Pd   -0.00200   -0.01434    0.03010
 31 Pd   -0.01026    0.00230   -0.01673
 32 Pd    0.00070   -0.00364    0.00225
 33 Pd    0.00315    0.00301    0.03182
 34 Pd    0.02039   -0.00632    0.02680
 35 Pd   -0.00011    0.00677    0.01684
 36 Pd    0.00058   -0.00392    0.02032
 37 Pd    0.00051   -0.00391    0.00210
 38 Au   -0.00506    0.01098   -0.01404
 39 Pd   -0.00765    0.00460    0.00351
 40 Pd   -0.01021    0.00573    0.02132
 41 Pd   -0.01109    0.01151   -0.01270
 42 Au    0.00034   -0.00279   -0.00437
 43 Pd    0.01284    0.01904   -0.01496
 44 Pd    0.00182    0.01161    0.00273
 45 Au   -0.00485    0.00549    0.02289
 46 Pd   -0.01165   -0.01112   -0.00672
 47 Pd   -0.00322   -0.00171    0.01643
 48 Pd    0.00047   -0.00548   -0.04627
 49 Au   -0.00254    0.00223   -0.00697
 50 Au    0.01009   -0.00759    0.00948
 51 Pd    0.00920   -0.00686   -0.02874
 52 Pd   -0.00864    0.00472    0.00718
 53 Pd    0.02146   -0.00460    0.01347
 54 Pd    0.00587    0.01073   -0.00171
 55 Pd   -0.01350   -0.01168    0.01213
 56 Pd   -0.01792   -0.00720   -0.02414
 57 Au   -0.01927    0.01611   -0.00725
 58 Au    0.00835   -0.02191   -0.00436
 59 Pd   -0.00660   -0.01015   -0.03198
 60 Au    0.00526   -0.00028   -0.02074
 61 Pd    0.00217   -0.01818   -0.00700
 62 Pd    0.00063    0.01095   -0.00380
 63 Pd    0.00607   -0.00163   -0.03323

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.007    55.007   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    269.397   269.397   1.1% |
Hamiltonian:                                33.676     0.152   0.0% |
 Atomic:                                     3.233     1.448   0.0% |
  XC Correction:                             1.785     1.785   0.0% |
 Calculate atomic Hamiltonians:             23.890    23.890   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                 6.318     6.318   0.0% |
LCAO initialization:                       265.565     0.428   0.0% |
 LCAO eigensolver:                          10.569     0.004   0.0% |
  Calculate projections:                     0.132     0.132   0.0% |
  DenseAtomicCorrection:                     0.103     0.103   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           1.170     1.170   0.0% |
  Potential matrix:                          9.027     9.027   0.0% |
  Sum over cells:                            0.109     0.109   0.0% |
 LCAO to grid:                             251.887   251.887   1.1% |
 Set positions (LCAO WFS):                   2.681     0.600   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.530     1.530   0.0% |
  ST tci:                                    0.442     0.442   0.0% |
  mktci:                                     0.105     0.105   0.0% |
PWDescriptor:                                1.045     1.045   0.0% |
Redistribute:                                0.080     0.080   0.0% |
SCF-cycle:                               23012.201  1165.984   4.9% |-|
 Davidson:                               19518.844  3911.336  16.5% |------|
  Apply H:                                1573.896  1539.220   6.5% |--|
   HMM T:                                   34.676    34.676   0.1% |
  Subspace diag:                          3143.534     0.047   0.0% |
   calc_h_matrix:                         2189.369   634.167   2.7% ||
    Apply H:                              1555.202  1518.192   6.4% |--|
     HMM T:                                 37.010    37.010   0.2% |
   diagonalize:                             66.347    66.347   0.3% |
   rotate_psi:                             887.771   887.771   3.7% ||
  calc. matrices:                         6846.597  3718.791  15.7% |-----|
   Apply H:                               3127.806  3058.054  12.9% |----|
    HMM T:                                  69.752    69.752   0.3% |
  diagonalize:                            2432.299  2432.299  10.2% |---|
  rotate_psi:                             1611.182  1611.182   6.8% |--|
 Density:                                 1505.622     0.011   0.0% |
  Atomic density matrices:                   3.874     3.874   0.0% |
  Mix:                                     610.629   610.629   2.6% ||
  Multipole moments:                         0.181     0.181   0.0% |
  Pseudo density:                          890.927   890.917   3.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              747.366     3.018   0.0% |
  Atomic:                                  107.825    67.874   0.3% |
   XC Correction:                           39.951    39.951   0.2% |
  Calculate atomic Hamiltonians:           491.113   491.113   2.1% ||
  Communicate:                               0.054     0.054   0.0% |
  Poisson:                                   1.489     1.489   0.0% |
  XC 3D grid:                              143.867   143.867   0.6% |
 Orthonormalize:                            74.387     0.004   0.0% |
  calc_s_matrix:                            14.030    14.030   0.1% |
  inverse-cholesky:                          0.958     0.958   0.0% |
  projections:                              39.629    39.629   0.2% |
  rotate_psi_s:                             19.766    19.766   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      96.195    96.195   0.4% |
-------------------------------------------------------------------
Total:                                             23733.170 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 01:33:44 2023
