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

User:   lacmarco@node026.cluster
Date:   Wed Mar 29 06:49:37 2023
Arch:   x86_64
Pid:    79313
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: 251.86 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    PAu    APd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Pd    PAu    PPd    Au     Au                 
                          Pd     Pd     Pd     Pd           
               Au    PAu    PPd    PAu    Pd                
                                                            
                Pd    APd    PAu    PPd    Pd               
           Pd    PPd    PPd    APd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       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 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 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 Au     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 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 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 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 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     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 06:57:43  -239.624157
iter:   2 07:00:34  -222.495551  -1.32  -1.20
iter:   3 07:03:25  -215.373853  -1.32  -1.27
iter:   4 07:06:17  -240.750272  -0.77  -1.33
iter:   5 07:09:14  -202.090755  -1.06  -1.38
iter:   6 07:12:05  -191.107443  -1.93  -1.75
iter:   7 07:14:52  -187.477340  -2.17  -1.81
iter:   8 07:17:41  -187.047475  -2.12  -1.87
iter:   9 07:20:37  -185.905484  -2.39  -1.93
iter:  10 07:23:20  -185.299835  -2.74  -2.02
iter:  11 07:26:08  -185.211198  -3.13  -2.09
iter:  12 07:28:42  -185.192827c -3.02  -2.16
iter:  13 07:31:11  -185.154928c -3.16  -2.24
iter:  14 07:33:45  -185.161421c -3.42  -2.37
iter:  15 07:36:17  -185.011966c -3.58  -2.41
iter:  16 07:38:50  -184.883940c -3.63  -2.49
iter:  17 07:41:23  -184.854027c -3.64  -2.67
iter:  18 07:43:53  -184.822250c -4.01  -2.80
iter:  19 07:46:23  -184.814149c -4.25  -2.92
iter:  20 07:48:52  -184.809625c -4.69  -2.98
iter:  21 07:51:19  -184.808157c -4.87  -3.04
iter:  22 07:53:45  -184.800621c -4.71  -3.08
iter:  23 07:56:13  -184.800660c -4.83  -3.18
iter:  24 07:58:41  -184.798851c -5.21  -3.25
iter:  25 08:01:12  -184.798656c -5.58  -3.28
iter:  26 08:03:42  -184.802007c -5.40  -3.34
iter:  27 08:06:09  -184.798581c -5.51  -3.31
iter:  28 08:08:35  -184.797837c -5.86  -3.50
iter:  29 08:11:04  -184.797991c -5.91  -3.56
iter:  30 08:13:20  -184.798053c -6.00  -3.68
iter:  31 08:15:46  -184.797999c -6.14  -3.70
iter:  32 08:18:08  -184.798065c -6.33  -3.81
iter:  33 08:20:36  -184.798017c -6.33  -3.81
iter:  34 08:22:59  -184.797757c -6.69  -3.94
iter:  35 08:25:25  -184.797691c -6.49  -4.01c
iter:  36 08:27:52  -184.797566c -6.70  -4.12c
iter:  37 08:30:13  -184.797551c -7.03  -4.15c
iter:  38 08:32:35  -184.797460c -7.56c -4.20c

Converged after 38 iterations.

Dipole moment: (-30.193840, 0.751545, 0.016322) |e|*Ang

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

Kinetic:       -310.202750
Potential:      +38.331841
External:        +0.000000
XC:             +93.286264
Entropy (-ST):   -3.542684
Local:           -4.441472
--------------------------
Free energy:   -186.568802
Extrapolated:  -184.797460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45945    1.48394
  0   478     -0.43931    1.40313
  0   479     -0.42927    1.36028
  0   480     -0.41155    1.28086

  1   477     -0.38478    1.15350
  1   478     -0.36713    1.06640
  1   479     -0.35407    1.00119
  1   480     -0.33483    0.90528


Fermi level: -0.35383

No gap

Forces in eV/Ang:
  0 Pd   -0.00370   -0.02616    0.13155
  1 Pd    0.03775    0.01278    0.12330
  2 Pd   -0.11122   -0.01396    0.10385
  3 Pd   -0.34487   -0.05104   -0.10994
  4 Au   -0.28850   -0.11311    0.24464
  5 Pd   -0.12944   -0.14364    0.06955
  6 Pd   -0.19672    0.07822   -0.11392
  7 Pd   -0.00661    0.00189   -0.40935
  8 Au    0.35113    0.38577   -0.19466
  9 Pd   -0.27253    0.11612   -0.05140
 10 Pd   -0.07105   -0.22845    0.08329
 11 Au   -0.08693    0.18153   -0.02981
 12 Pd    0.13990    0.13107    0.19642
 13 Pd   -0.04037   -0.18587    0.20233
 14 Au   -0.11539    0.05989    0.59493
 15 Pd    0.05906    0.03057    0.10479
 16 Pd   -0.08146   -0.07391    0.04074
 17 Pd    0.05614    0.09074    0.06260
 18 Au   -0.10196    0.31575   -0.61588
 19 Pd    0.07048    0.13315    0.09457
 20 Pd    0.04787   -0.08814   -0.08517
 21 Pd    0.18830    0.34414    0.05267
 22 Pd   -0.07553   -0.02920   -0.11232
 23 Pd   -0.19570    0.23190    0.22269
 24 Pd   -0.17973    0.13815   -0.20379
 25 Au   -0.15643   -0.50961   -0.22126
 26 Pd    0.11321    0.12691   -0.07742
 27 Pd    0.38178   -0.22282   -0.19516
 28 Pd    0.12963   -0.03016   -0.05449
 29 Pd    0.07669   -0.11290   -0.05355
 30 Au    0.13770   -0.08162    0.80754
 31 Pd    0.00506   -0.07100    0.10296
 32 Au   -0.19165   -0.02236   -0.48992
 33 Au    0.31389   -0.07958   -0.64250
 34 Pd    0.23901    0.00623    0.02826
 35 Pd    0.14055   -0.00871    0.11495
 36 Pd    0.08986    0.06770   -0.29363
 37 Pd    0.00847   -0.11882   -0.26480
 38 Pd    0.30032    0.05741   -0.25684
 39 Pd    0.13387   -0.26069    0.21804
 40 Au   -0.22116   -0.43551    0.02764
 41 Au    0.24676    0.41543    0.02118
 42 Au   -0.03395    0.02101    0.00546
 43 Pd    0.15901    0.32566   -0.04499
 44 Pd   -0.15390    0.02471   -0.07096
 45 Pd   -0.04837    0.22684    0.22912
 46 Pd    0.08530    0.06457    0.03566
 47 Pd    0.02584   -0.01519    0.31149
 48 Pd    0.22782    0.13900    0.04759
 49 Pd   -0.19257   -0.09793    0.05261
 50 Pd   -0.08272   -0.08867    0.09718
 51 Au    0.10966   -0.16764   -0.44327
 52 Pd    0.15155    0.02863    0.23706
 53 Pd    0.03054   -0.12825    0.21358
 54 Pd   -0.12529   -0.07025    0.36252
 55 Pd   -0.01061    0.08542   -0.08305
 56 Pd    0.09193    0.13047   -0.04071
 57 Pd   -0.06922   -0.14787   -0.04622
 58 Pd   -0.03034    0.01261   -0.07267
 59 Pd   -0.20787   -0.29811   -0.06644
 60 Pd   -0.22594   -0.07818    0.23059
 61 Pd   -0.08877    0.12152   -0.07882
 62 Pd   -0.00908   -0.10246    0.03574
 63 Pd   -0.00954   -0.00388   -0.14665

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701902   -0.002616   10.013155    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124811    2.458650   10.012330    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.528678   -0.001396   10.010385    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.924078    2.452268    9.989006    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.348479    3.265185   12.341297    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.945621    0.804760   12.323788    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.520129    3.284318   12.305441    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120375    0.819313   12.275897    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.574913    1.676825   14.614199    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.931312    4.107232   14.628525    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370225    1.615403   14.641995    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.787401    4.113773   14.630684    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228848    4.927851   16.970139    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792057    2.438785   16.970730    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.365790    4.920733   17.009991    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.964471    2.460429   16.960976    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531654    4.907353   10.004074    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964179    7.381190   10.006260    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367133    4.946319    9.938412    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803142    7.385431   10.009457    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.219645    8.182426   12.308316    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.814924    5.768282   12.322100    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369776    8.188320   12.305601    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.938994    5.757058   12.339102    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.359357    6.566808   14.613287    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.780451    8.959403   14.611540    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226180    6.565683   14.625924    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.671801    8.988082   14.614150    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390292   -0.003016   16.945049    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641291    7.360826   16.945143    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.553570   -0.008162   17.031252    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796599    7.365016   16.960793    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.358164   -0.002236    9.951008    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.827483    2.449414    9.935750    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.888644    0.000623   10.002826    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297562    2.456501   10.011495    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.711258    3.283266   12.287470    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284354    0.807242   12.290353    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.244890    3.282237   12.291148    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809481    0.793055   12.338637    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.192742    1.594697   14.636430    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.658299    4.137163   14.635783    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.698877    1.640349   14.634212    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.136937    4.128186   14.629167    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524410    4.917215   16.943402    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116199    2.480057   16.973410    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710801    4.921201   16.954064    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286091    2.455853   16.981647    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.237640    4.928644   10.004759    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.614366    7.362323   10.005261    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.694000    4.905877   10.009718    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132002    7.355352    9.955673    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554955    8.194103   12.340538    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124090    5.721043   12.338190    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039858    8.184215   12.353085    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632561    5.742410   12.308528    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061580    6.566039   14.629594    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464229    8.995577   14.629043    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536766    6.554253   14.626398    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.937778    8.980553   14.627021    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.679678   -0.007818   16.973557    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949688    7.384269   16.942616    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863835   -0.010246   16.954072    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120082    7.371728   16.935832    ( 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 08:35:59  -194.702214  -1.39
iter:   2 08:38:26  -190.350086  -1.74  -1.85
iter:   3 08:40:56  -195.285809  -2.02  -1.96
iter:   4 08:43:21  -186.136436  -2.54  -1.84
iter:   5 08:45:52  -185.474678  -3.02  -2.30
iter:   6 08:48:23  -185.271563  -3.01  -2.49
iter:   7 08:50:53  -185.203620c -3.44  -2.64
iter:   8 08:53:27  -185.176473c -3.67  -2.76
iter:   9 08:55:59  -185.166167c -4.13  -2.90
iter:  10 08:58:21  -185.170264c -4.61  -3.00
iter:  11 09:00:45  -185.159992c -4.68  -2.99
iter:  12 09:03:11  -185.155934c -4.67  -3.12
iter:  13 09:05:33  -185.155493c -4.97  -3.24
iter:  14 09:07:53  -185.155684c -5.23  -3.34
iter:  15 09:10:02  -185.154254c -5.39  -3.43
iter:  16 09:12:21  -185.155459c -5.32  -3.56
iter:  17 09:14:36  -185.154764c -5.52  -3.48
iter:  18 09:16:51  -185.152862c -5.91  -3.55
iter:  19 09:18:57  -185.152726c -6.21  -3.80
iter:  20 09:21:13  -185.152738c -6.15  -3.85
iter:  21 09:23:30  -185.152632c -6.24  -3.92
iter:  22 09:25:47  -185.152636c -6.40  -4.03c
iter:  23 09:28:01  -185.152833c -6.80  -4.06c
iter:  24 09:30:10  -185.152680c -6.96  -4.02c
iter:  25 09:32:28  -185.152711c -7.20  -4.17c
iter:  26 09:34:44  -185.152775c -7.18  -4.20c
iter:  27 09:36:59  -185.152801c -7.27  -4.25c
iter:  28 09:39:04  -185.152809c -7.40c -4.31c

Converged after 28 iterations.

Dipole moment: (-29.116099, -0.367001, 0.015258) |e|*Ang

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

Kinetic:       -323.141744
Potential:      +48.737544
External:        +0.000000
XC:             +95.464259
Entropy (-ST):   -3.556458
Local:           -4.434639
--------------------------
Free energy:   -186.931037
Extrapolated:  -185.152809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46396    1.47378
  0   478     -0.44603    1.40139
  0   479     -0.43504    1.35431
  0   480     -0.42189    1.29552

  1   477     -0.39113    1.14967
  1   478     -0.37711    1.08052
  1   479     -0.36110    1.00065
  1   480     -0.34313    0.91104


Fermi level: -0.36097

No gap

Forces in eV/Ang:
  0 Pd    0.01538   -0.02599   -0.02443
  1 Pd   -0.00472    0.00634   -0.04903
  2 Pd   -0.05386   -0.03271   -0.00058
  3 Pd   -0.05075    0.01316   -0.00347
  4 Au    0.04232    0.01933   -0.24343
  5 Pd    0.00125   -0.11623   -0.09988
  6 Pd   -0.08854    0.05456   -0.10393
  7 Pd   -0.02696   -0.02955    0.02011
  8 Au   -0.14087   -0.19862    0.13053
  9 Pd    0.02706    0.19684    0.11255
 10 Pd    0.02893   -0.04835    0.09267
 11 Au    0.01177    0.01689    0.10804
 12 Pd    0.03059    0.01461    0.07241
 13 Pd    0.01241   -0.02298    0.06858
 14 Au   -0.03407    0.02682    0.25213
 15 Pd    0.01067    0.01621    0.06832
 16 Pd   -0.03233   -0.01803    0.06008
 17 Pd    0.00386    0.06252    0.05517
 18 Au    0.01362   -0.00314   -0.15122
 19 Pd    0.02752    0.08607    0.01509
 20 Pd    0.02944    0.03402   -0.03815
 21 Pd   -0.04152    0.01119   -0.07335
 22 Pd   -0.03175    0.02232   -0.11530
 23 Pd   -0.00138    0.02548   -0.04935
 24 Pd   -0.11590   -0.13470    0.03501
 25 Au    0.12405    0.20188    0.08400
 26 Pd    0.06895    0.02231    0.02468
 27 Pd   -0.08164    0.00874    0.10940
 28 Pd    0.05962   -0.05663   -0.02144
 29 Pd    0.04872   -0.04013   -0.04745
 30 Au   -0.01681    0.00216    0.16754
 31 Pd   -0.01210   -0.02961    0.03025
 32 Au   -0.01305   -0.04162   -0.15089
 33 Au   -0.02526    0.03629   -0.19405
 34 Pd    0.04153   -0.05789    0.02563
 35 Pd    0.13294   -0.02027   -0.03333
 36 Pd    0.02932   -0.00008    0.01774
 37 Pd    0.05398   -0.01809    0.01462
 38 Pd   -0.00259   -0.01022   -0.01793
 39 Pd   -0.05128   -0.06455   -0.16177
 40 Au    0.05512    0.10379    0.04546
 41 Au   -0.00855   -0.05327    0.01496
 42 Au    0.06965   -0.03765   -0.00933
 43 Pd   -0.01553    0.07337    0.00113
 44 Pd   -0.05240    0.05287   -0.01625
 45 Pd    0.00414    0.04489    0.02362
 46 Pd    0.05063    0.04823    0.06085
 47 Pd   -0.03000    0.01420    0.07057
 48 Pd    0.03280    0.06118    0.00492
 49 Pd   -0.01277   -0.00209    0.04087
 50 Pd   -0.00933   -0.00263    0.03875
 51 Au   -0.00838   -0.01074   -0.08604
 52 Pd   -0.07192   -0.04424   -0.03696
 53 Pd   -0.03088    0.07960   -0.02240
 54 Pd    0.07454   -0.05834   -0.15858
 55 Pd    0.06831    0.05391   -0.01495
 56 Pd    0.09269    0.03951    0.00848
 57 Pd    0.00053   -0.15780    0.04135
 58 Pd   -0.05189    0.03034    0.03847
 59 Pd   -0.04991   -0.04655   -0.01195
 60 Pd   -0.04148   -0.03451    0.02050
 61 Pd   -0.05327    0.01547   -0.04758
 62 Pd   -0.01558   -0.07412    0.06490
 63 Pd    0.00916   -0.00168   -0.08770

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703480   -0.005732   10.012390    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124834    2.459500   10.008843    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.521429   -0.005056   10.011764    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.913920    2.452955    9.987114    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.348964    3.265666   12.318891    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943960    0.790451   12.314167    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.508020    3.291184   12.292848    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117426    0.816207   12.272354    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.564852    1.661125   14.625334    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.930403    4.129701   14.639740    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372306    1.607113   14.652970    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.787443    4.118079   14.641721    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234028    4.931217   16.980536    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792812    2.433773   16.980803    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.360581    4.924405   17.044956    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966420    2.462571   16.969669    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527099    4.904418   10.011006    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965366    7.389073   10.012973    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367163    4.950363    9.913850    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.807036    7.396397   10.012366    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223428    8.184810   12.303092    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.813134    5.774239   12.315057    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365365    8.190280   12.291826    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.936135    5.762972   12.336959    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.344583    6.554448   14.614173    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.791428    8.973733   14.617374    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.235056    6.569807   14.627466    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.668441    8.985920   14.623037    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398407   -0.009436   16.942021    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.647517    7.355009   16.939373    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.553698   -0.009064   17.060200    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795388    7.360894   16.965426    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.354125   -0.006956    9.928226    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.829157    2.452157    9.906280    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896358   -0.005425   10.005935    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.313598    2.454232   10.009556    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.715610    3.284196   12.285280    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290193    0.803677   12.288231    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.248779    3.281950   12.285688    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805902    0.782601   12.324516    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.195518    1.599659   14.641630    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.660813    4.137276   14.637662    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.705787    1.636650   14.633299    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137496    4.140475   14.628663    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.516724    4.923160   16.940696    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115967    2.487958   16.979089    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717349    4.927208   16.961006    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283271    2.457148   16.993444    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.244273    4.937054   10.005940    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.610343    7.360744   10.010322    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691865    4.904369   10.015171    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132633    7.351890    9.940411    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549435    8.189811   12.339908    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121241    5.727701   12.338777    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046021    8.177058   12.341304    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.639653    5.749307   12.305793    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.072677    6.572034   14.629929    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463326    8.976805   14.632784    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530847    6.557644   14.629468    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.929607    8.971487   14.624834    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.672150   -0.012558   16.978926    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942813    7.387592   16.936481    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862058   -0.019520   16.961445    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120920    7.371496   16.924506    ( 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 09:42:26  -187.393566  -2.15
iter:   2 09:44:38  -185.599675  -2.34  -2.18
iter:   3 09:46:46  -185.522426  -3.36  -2.59
iter:   4 09:49:15  -185.320163c -3.71  -2.52
iter:   5 09:52:24  -185.231741c -4.09  -2.73
iter:   6 09:54:50  -185.216518c -4.10  -3.01
iter:   7 09:57:32  -185.211870c -4.60  -3.15
iter:   8 09:59:57  -185.208676c -4.69  -3.24
iter:   9 10:02:23  -185.208610c -5.17  -3.38
iter:  10 10:04:54  -185.208190c -5.34  -3.43
iter:  11 10:07:21  -185.211589c -5.45  -3.54
iter:  12 10:09:46  -185.207940c -5.40  -3.37
iter:  13 10:12:09  -185.207469c -5.95  -3.68
iter:  14 10:14:26  -185.207346c -6.16  -3.78
iter:  15 10:16:48  -185.207355c -6.36  -3.85
iter:  16 10:19:10  -185.207296c -6.33  -3.91
iter:  17 10:21:33  -185.207227c -6.44  -3.95
iter:  18 10:23:58  -185.207153c -6.58  -3.92
iter:  19 10:26:21  -185.207009c -6.83  -4.07c
iter:  20 10:28:43  -185.206977c -6.75  -4.18c
iter:  21 10:31:14  -185.206998c -6.73  -4.26c
iter:  22 10:33:19  -185.206971c -7.08  -4.36c
iter:  23 10:35:40  -185.206933c -7.46c -4.42c

Converged after 23 iterations.

Dipole moment: (-28.458408, 0.958942, 0.014815) |e|*Ang

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

Kinetic:       -327.567842
Potential:      +52.366240
External:        +0.000000
XC:             +96.285132
Entropy (-ST):   -3.558343
Local:           -4.511292
--------------------------
Free energy:   -186.986105
Extrapolated:  -185.206933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46535    1.46233
  0   478     -0.45009    1.40028
  0   479     -0.43914    1.35332
  0   480     -0.42550    1.29226

  1   477     -0.39552    1.15003
  1   478     -0.37986    1.07273
  1   479     -0.36461    0.99661
  1   480     -0.34750    0.91128


Fermi level: -0.36529

No gap

Forces in eV/Ang:
  0 Pd    0.01548    0.00721   -0.08959
  1 Pd   -0.01066   -0.01720   -0.09050
  2 Pd   -0.01224    0.00170   -0.06044
  3 Pd    0.01417   -0.00641   -0.03355
  4 Au    0.03793    0.00646   -0.06424
  5 Pd    0.03040   -0.00661   -0.02041
  6 Pd    0.02914   -0.02675    0.07779
  7 Pd    0.00581   -0.00138    0.06214
  8 Au    0.02123    0.00680    0.05142
  9 Pd    0.04228   -0.04929    0.02433
 10 Pd   -0.00667    0.04961   -0.03645
 11 Au   -0.02951   -0.01762    0.04541
 12 Pd    0.00205   -0.01531    0.04355
 13 Pd    0.01680    0.01806    0.05291
 14 Au    0.00639    0.00043    0.16190
 15 Pd   -0.00757    0.00654    0.03143
 16 Pd    0.00171    0.02794    0.00555
 17 Pd   -0.01279   -0.00667   -0.01417
 18 Au    0.01642   -0.00256   -0.09046
 19 Pd   -0.00015    0.01837   -0.04859
 20 Pd   -0.00154    0.02114    0.05502
 21 Pd   -0.04942   -0.05304   -0.02432
 22 Pd    0.02619    0.01401    0.05935
 23 Pd    0.02818   -0.04504   -0.08167
 24 Pd    0.04391    0.00489    0.05109
 25 Au   -0.00401   -0.00386    0.07005
 26 Pd   -0.01769   -0.00392    0.00578
 27 Pd   -0.06096    0.03435    0.06286
 28 Pd    0.00655   -0.03889    0.02739
 29 Pd    0.01668   -0.00473    0.00328
 30 Au   -0.01669    0.00141    0.11709
 31 Pd   -0.01269   -0.00486   -0.01616
 32 Au    0.01401   -0.00133   -0.11082
 33 Au   -0.00287    0.01565   -0.10665
 34 Pd   -0.02096   -0.00634   -0.01045
 35 Pd    0.04216   -0.02102   -0.04473
 36 Pd   -0.01103   -0.00611    0.08447
 37 Pd   -0.00484    0.01648    0.07533
 38 Pd   -0.06357   -0.02417   -0.00244
 39 Pd   -0.04335    0.02150   -0.10424
 40 Au    0.02683    0.03954   -0.00536
 41 Au   -0.01304   -0.05778    0.02378
 42 Au   -0.02368    0.01077    0.04208
 43 Pd   -0.01291   -0.05189   -0.00630
 44 Pd   -0.00956    0.03171    0.04151
 45 Pd   -0.00451    0.00038    0.00055
 46 Pd    0.00439    0.01049    0.05320
 47 Pd   -0.00817    0.00929    0.01233
 48 Pd   -0.02154    0.00287   -0.01284
 49 Pd    0.03300    0.01952   -0.02805
 50 Pd    0.00874    0.01997   -0.00946
 51 Au   -0.01094    0.00052   -0.07111
 52 Pd   -0.07469   -0.02570   -0.06157
 53 Pd   -0.01440    0.07432   -0.05537
 54 Pd    0.04790    0.00515   -0.14070
 55 Pd    0.02502   -0.00170    0.05819
 56 Pd   -0.01580   -0.03146   -0.02167
 57 Pd    0.01570    0.03810   -0.03863
 58 Pd   -0.01546    0.00050   -0.00884
 59 Pd    0.04488    0.04056   -0.02324
 60 Pd   -0.00003   -0.00551   -0.01426
 61 Pd   -0.01360   -0.01609    0.00598
 62 Pd   -0.00465   -0.01306    0.04802
 63 Pd    0.00392   -0.00991    0.03454

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705906   -0.006004   10.001627    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123682    2.457719    9.997015    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517020   -0.006140   10.005205    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.910836    2.452192    9.981896    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.352633    3.266166   12.304394    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946620    0.784219   12.308682    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.506719    3.290526   12.297713    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117118    0.814996   12.277154    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.565488    1.658216   14.634643    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.934201    4.131695   14.646321    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371899    1.609496   14.652527    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.783470    4.118099   14.650926    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236599    4.930999   16.990210    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794973    2.433551   16.991545    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.359140    4.925942   17.079128    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966386    2.464223   16.976903    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525440    4.906568   10.014197    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964419    7.391284   10.013751    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.368783    4.952694    9.891911    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808618    7.402906   10.007747    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224712    8.187863   12.307759    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.807203    5.771112   12.309893    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366793    8.192551   12.294025    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.937848    5.760362   12.327075    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.344270    6.551432   14.619941    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794012    8.976038   14.627080    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.236336    6.571232   14.628385    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.661341    8.988519   14.632996    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.402482   -0.016519   16.944151    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.651986    7.352003   16.937610    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.552242   -0.009526   17.087678    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793435    7.358614   16.965418    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.353709   -0.008806    9.904890    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.830639    2.454690    9.880580    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.897352   -0.008226   10.005812    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.324781    2.450841   10.003856    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.716086    3.284033   12.293756    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291604    0.804022   12.295722    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.243479    3.279108   12.282501    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799894    0.780660   12.307784    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.198865    1.604444   14.642840    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.661056    4.131878   14.641312    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.705068    1.636811   14.638196    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.136738    4.139555   14.627535    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.512325    4.929176   16.944607    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115137    2.491594   16.982003    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720449    4.930792   16.970052    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281415    2.458668   17.000211    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.244785    4.940813   10.004951    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612269    7.362218   10.008790    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691884    4.905961   10.016242    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131943    7.350104    9.924698    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538981    8.185311   12.333069    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118628    5.738588   12.333019    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053498    8.174989   12.321457    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.645089    5.751775   12.311700    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.074854    6.570713   14.627209    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464675    8.974554   14.629104    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.526819    6.558902   14.629123    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.931532    8.972212   14.620963    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.668687   -0.015156   16.979918    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938454    7.387225   16.934825    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860847   -0.024679   16.969998    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121649    7.370181   16.924338    ( 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 10:39:11  -185.962093  -2.57
iter:   2 10:41:35  -187.290675  -2.63  -2.37
iter:   3 10:44:02  -185.990226  -2.88  -2.19
iter:   4 10:46:26  -185.255310  -3.83  -2.38
iter:   5 10:48:49  -185.246453  -4.41  -3.10
iter:   6 10:51:12  -185.241547c -4.68  -3.15
iter:   7 10:53:33  -185.237672c -4.90  -3.27
iter:   8 10:55:59  -185.236315c -5.03  -3.44
iter:   9 10:58:17  -185.236705c -5.66  -3.55
iter:  10 11:00:35  -185.237057c -5.73  -3.56
iter:  11 11:03:00  -185.235419c -5.71  -3.53
iter:  12 11:05:20  -185.235214c -5.91  -3.76
iter:  13 11:07:42  -185.234783c -6.08  -3.91
iter:  14 11:09:57  -185.234805c -6.56  -4.01c
iter:  15 11:12:25  -185.234696c -6.70  -4.11c
iter:  16 11:14:52  -185.234770c -6.65  -4.17c
iter:  17 11:17:19  -185.234420c -6.62  -3.95
iter:  18 11:19:45  -185.234443c -7.11  -4.38c
iter:  19 11:22:16  -185.234422c -7.36  -4.42c
iter:  20 11:24:45  -185.234474c -7.27  -4.52c
iter:  21 11:27:14  -185.234493c -7.52c -4.66c

Converged after 21 iterations.

Dipole moment: (-27.990627, 2.051041, 0.012710) |e|*Ang

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

Kinetic:       -333.024001
Potential:      +56.841447
External:        +0.000000
XC:             +97.264725
Entropy (-ST):   -3.551849
Local:           -4.540740
--------------------------
Free energy:   -187.010417
Extrapolated:  -185.234493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46796    1.45788
  0   478     -0.45363    1.39942
  0   479     -0.44311    1.35432
  0   480     -0.42767    1.28508

  1   477     -0.39795    1.14359
  1   478     -0.38156    1.06257
  1   479     -0.36653    0.98749
  1   480     -0.35111    0.91063


Fermi level: -0.36903

No gap

Forces in eV/Ang:
  0 Pd   -0.00529    0.01016   -0.02658
  1 Pd    0.00455   -0.00321   -0.00938
  2 Pd    0.02008    0.01638   -0.03001
  3 Pd    0.02859   -0.00351   -0.02065
  4 Au    0.01400   -0.00078   -0.00072
  5 Pd    0.02713    0.03367    0.00540
  6 Pd    0.05038   -0.03958    0.05835
  7 Pd    0.01892    0.01709    0.02413
  8 Au    0.04082    0.02471    0.02782
  9 Pd    0.03799   -0.07037    0.00523
 10 Pd    0.01494    0.04035   -0.04826
 11 Au   -0.02632   -0.00586    0.03038
 12 Pd   -0.01339   -0.01472    0.01349
 13 Pd    0.00184    0.01431    0.01723
 14 Au    0.01329   -0.01522    0.06473
 15 Pd    0.00116   -0.00256    0.01751
 16 Pd    0.01740    0.00231   -0.00965
 17 Pd    0.00358   -0.01638   -0.02410
 18 Au    0.00990   -0.00391   -0.05040
 19 Pd   -0.01033   -0.01986   -0.01871
 20 Pd   -0.00729   -0.01495    0.03769
 21 Pd   -0.01349   -0.03663    0.00689
 22 Pd    0.01657   -0.00216    0.05661
 23 Pd    0.03265   -0.04221   -0.01080
 24 Pd    0.04871    0.01339    0.03035
 25 Au   -0.02056   -0.02125    0.05166
 26 Pd   -0.03915   -0.05141    0.00298
 27 Pd    0.01480    0.02470   -0.00459
 28 Pd   -0.01972    0.00592    0.01588
 29 Pd   -0.01590    0.01026    0.02151
 30 Au   -0.00963    0.00351    0.05942
 31 Pd    0.00150   -0.00319   -0.00037
 32 Au    0.00797    0.03042   -0.07777
 33 Au    0.01628    0.00299   -0.05202
 34 Pd   -0.01839    0.02781   -0.01729
 35 Pd   -0.02741   -0.00646    0.00689
 36 Pd   -0.01310   -0.00275    0.01439
 37 Pd   -0.03083    0.00510    0.00652
 38 Pd   -0.04573   -0.01503   -0.01399
 39 Pd   -0.01007    0.06131   -0.02870
 40 Au   -0.05255   -0.01889   -0.00109
 41 Au   -0.04139    0.00266    0.04371
 42 Au   -0.00013    0.00019    0.05662
 43 Pd    0.00780   -0.04082    0.01390
 44 Pd    0.02454   -0.00551    0.02987
 45 Pd   -0.00405   -0.01690    0.00474
 46 Pd   -0.02386   -0.01924    0.01499
 47 Pd    0.00243   -0.00117    0.00667
 48 Pd   -0.01805   -0.01896    0.00450
 49 Pd    0.01093    0.01396   -0.02519
 50 Pd    0.00200    0.00113    0.00285
 51 Au   -0.00009    0.01369   -0.08047
 52 Pd    0.01293    0.00960   -0.03379
 53 Pd    0.01757   -0.01298   -0.02915
 54 Pd   -0.03251    0.05600   -0.02476
 55 Pd   -0.04506   -0.02977    0.03543
 56 Pd   -0.05156   -0.01397   -0.01521
 57 Pd   -0.00953    0.10505   -0.05617
 58 Pd    0.03571   -0.02430   -0.04275
 59 Pd    0.01941    0.03146   -0.00703
 60 Pd    0.01157    0.00848   -0.00266
 61 Pd    0.01557   -0.02011    0.01190
 62 Pd    0.00390    0.02903   -0.00619
 63 Pd   -0.00639   -0.00148    0.04184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706188   -0.005332    9.994686    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123945    2.456967    9.991562    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517154   -0.004970    9.999445    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.912213    2.451735    9.977390    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.356109    3.266477   12.294999    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950907    0.784208   12.305689    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510915    3.286304   12.304433    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118995    0.816328   12.281620    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.568493    1.656730   14.643781    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940684    4.127371   14.651403    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374426    1.614204   14.648077    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.778914    4.117977   14.660109    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236385    4.929459   16.996696    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796041    2.434633   16.998753    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.359600    4.924985   17.104156    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966881    2.464748   16.983047    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526500    4.906925   10.015213    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964836    7.391241   10.012041    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.370750    4.953195    9.874514    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808382    7.404166   10.004425    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224823    8.187294   12.313180    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.803052    5.766015   12.307795    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368595    8.193348   12.299520    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.942477    5.754799   12.322097    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.347880    6.549488   14.626197    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794570    8.977726   14.638468    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.233090    6.565251   14.629509    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.660123    8.992488   14.637338    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.402474   -0.018999   16.946322    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.652270    7.351482   16.938894    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.550337   -0.009242   17.108494    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792837    7.356749   16.966240    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.354091   -0.006130    9.883545    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.833170    2.456522    9.860890    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896436   -0.006507   10.004045    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.327381    2.448542   10.002657    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.715241    3.283712   12.297993    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289025    0.804206   12.298577    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.236147    3.276116   12.278892    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795877    0.786660   12.295820    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.193484    1.604916   14.644135    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.655591    4.130169   14.648710    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.706454    1.636021   14.647113    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137487    4.135919   14.629105    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.513045    4.931329   16.949287    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114377    2.491657   16.984356    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719326    4.930348   16.976053    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.280580    2.459230   17.005108    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.243562    4.940875   10.005495    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613696    7.364340   10.005953    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691816    4.906347   10.017992    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131715    7.350998    9.906643    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536476    8.184418   12.326056    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119662    5.741421   12.327246    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052602    8.180663   12.309496    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641941    5.749744   12.317696    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.070668    6.569568   14.624516    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463630    8.984467   14.621273    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529382    6.556628   14.623933    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.933225    8.975184   14.618564    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.668017   -0.015625   16.980660    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938028    7.384907   16.934771    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860676   -0.023980   16.973043    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121166    7.369577   16.927758    ( 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 11:30:43  -185.701851  -2.80
iter:   2 11:33:07  -185.484564  -2.90  -2.47
iter:   3 11:35:30  -185.305922c -3.75  -2.72
iter:   4 11:37:43  -185.283664c -4.36  -2.87
iter:   5 11:40:01  -185.257568c -4.83  -2.98
iter:   6 11:42:22  -185.252828c -4.67  -3.25
iter:   7 11:44:44  -185.251720c -5.19  -3.47
iter:   8 11:47:05  -185.251376c -5.65  -3.59
iter:   9 11:49:23  -185.251094c -5.96  -3.66
iter:  10 11:51:35  -185.251974c -5.74  -3.74
iter:  11 11:53:56  -185.251069c -5.89  -3.65
iter:  12 11:56:18  -185.250702c -6.51  -3.93
iter:  13 11:58:40  -185.250684c -6.77  -4.06c
iter:  14 12:00:59  -185.250531c -6.69  -4.09c
iter:  15 12:03:18  -185.250403c -6.79  -4.23c
iter:  16 12:05:29  -185.250362c -7.03  -4.35c
iter:  17 12:07:47  -185.250369c -7.34  -4.33c
iter:  18 12:10:07  -185.250303c -7.43c -4.46c

Converged after 18 iterations.

Dipole moment: (-27.105360, 2.276113, 0.014301) |e|*Ang

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

Kinetic:       -338.598952
Potential:      +61.533374
External:        +0.000000
XC:             +98.133112
Entropy (-ST):   -3.545722
Local:           -4.544976
--------------------------
Free energy:   -187.023164
Extrapolated:  -185.250303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47181    1.45911
  0   478     -0.45722    1.39961
  0   479     -0.44697    1.35570
  0   480     -0.43009    1.27987

  1   477     -0.40010    1.13676
  1   478     -0.38364    1.05527
  1   479     -0.36903    0.98226
  1   480     -0.35511    0.91288


Fermi level: -0.37258

No gap

Forces in eV/Ang:
  0 Pd   -0.00270    0.00572    0.02088
  1 Pd    0.00964    0.00739    0.03246
  2 Pd    0.01606    0.01068    0.00707
  3 Pd    0.01320    0.00604   -0.01709
  4 Au    0.00101    0.01274    0.01261
  5 Pd   -0.00248    0.02839   -0.00549
  6 Pd    0.02713   -0.02836    0.02018
  7 Pd    0.01052    0.00646    0.00294
  8 Au    0.04091    0.01121    0.00431
  9 Pd    0.01313   -0.03847    0.01044
 10 Pd   -0.01282    0.02360   -0.01615
 11 Au   -0.02349   -0.00453    0.00542
 12 Pd   -0.01852   -0.00318    0.02577
 13 Pd   -0.01058   -0.00229    0.01199
 14 Au    0.00471   -0.01175    0.00497
 15 Pd    0.00789   -0.01027    0.01304
 16 Pd    0.01320   -0.01214   -0.01215
 17 Pd    0.01122   -0.01103   -0.01403
 18 Au   -0.00098    0.00003   -0.01949
 19 Pd   -0.00502   -0.01630    0.01176
 20 Pd   -0.02367   -0.01158    0.01270
 21 Pd   -0.00376   -0.00957    0.00622
 22 Pd    0.01841   -0.00289    0.02553
 23 Pd    0.02586   -0.01795    0.01387
 24 Pd    0.01590    0.01085    0.01453
 25 Au    0.00720   -0.03272    0.00194
 26 Pd   -0.03536   -0.00643    0.00654
 27 Pd    0.02130   -0.00149   -0.01473
 28 Pd   -0.02169    0.02094   -0.00610
 29 Pd   -0.02092    0.01704    0.01189
 30 Au    0.00585   -0.00072    0.01968
 31 Pd    0.00775   -0.00583    0.02263
 32 Au    0.00261    0.02607   -0.03232
 33 Au    0.01577    0.00137   -0.02413
 34 Pd   -0.00473    0.02268   -0.02425
 35 Pd   -0.02932    0.00973    0.01875
 36 Pd   -0.01333   -0.00767    0.00562
 37 Pd   -0.00453    0.00866   -0.00813
 38 Pd   -0.00577   -0.00464    0.00065
 39 Pd    0.00795    0.04081   -0.03021
 40 Au   -0.00684   -0.01131   -0.00918
 41 Au   -0.00765   -0.01696    0.00391
 42 Au   -0.02963    0.02030   -0.00274
 43 Pd    0.00323    0.00116    0.01134
 44 Pd    0.02190   -0.01381    0.00073
 45 Pd    0.00490   -0.00869    0.02948
 46 Pd   -0.00920   -0.01422   -0.00591
 47 Pd    0.00094   -0.01254    0.01545
 48 Pd    0.00503   -0.01003    0.00357
 49 Pd   -0.00626    0.00071   -0.00571
 50 Pd   -0.00359   -0.00542    0.00612
 51 Au    0.00259    0.00925   -0.04139
 52 Pd    0.02470    0.00650   -0.01904
 53 Pd    0.01193   -0.02463   -0.00694
 54 Pd   -0.02982    0.03023    0.00307
 55 Pd   -0.03812   -0.02778   -0.00103
 56 Pd   -0.00450    0.01489   -0.01153
 57 Pd   -0.01306    0.01728   -0.03191
 58 Pd    0.01316   -0.00488   -0.03018
 59 Pd   -0.01528    0.00187    0.00096
 60 Pd    0.00195    0.00258    0.03278
 61 Pd    0.00905   -0.00935   -0.00032
 62 Pd    0.00232    0.01627   -0.02633
 63 Pd   -0.00263    0.00721   -0.01446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706276   -0.004557    9.994328    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125180    2.457645    9.992925    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518615   -0.003516    9.998124    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.913907    2.452504    9.973251    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.358053    3.268615   12.290758    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952061    0.786724   12.302743    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.515146    3.281489   12.308893    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120736    0.817227   12.284132    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.573880    1.655924   14.648892    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.945007    4.122420   14.655795    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373479    1.618808   14.645221    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.774103    4.117324   14.665114    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234159    4.928616   17.003532    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795191    2.434508   17.003929    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.360037    4.923419   17.116765    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968159    2.463728   16.987745    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528255    4.905469   10.014545    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.966409    7.390332   10.010076    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.371467    4.953391    9.863994    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.807955    7.403494   10.004740    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221852    8.186168   12.316687    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800349    5.762863   12.306967    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371633    8.193589   12.304026    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947621    5.750577   12.321129    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.350284    6.549108   14.630903    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.797017    8.975583   14.643551    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227850    6.563048   14.631052    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.661170    8.993801   14.638448    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.400245   -0.017905   16.946149    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.650222    7.353175   16.940384    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.550295   -0.009259   17.120573    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793457    7.355008   16.969797    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.354528   -0.002268    9.869962    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.835850    2.457792    9.848393    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.895808   -0.003615   10.000328    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.326099    2.448782   10.004018    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713360    3.282490   12.301164    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288268    0.805453   12.299300    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.232627    3.274251   12.277701    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794811    0.793422   12.285232    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.192043    1.605006   14.643631    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.652920    4.126084   14.651695    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.703081    1.638408   14.649532    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137841    4.135373   14.631011    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515518    4.931006   16.950978    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114833    2.491061   16.989489    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718414    4.928957   16.978241    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.280049    2.457898   17.009661    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.244115    4.940275   10.006031    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613428    7.365203   10.004502    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691276    4.905901   10.019654    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131816    7.352347    9.893960    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537486    8.184245   12.320360    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121066    5.740598   12.323819    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049649    8.185768   12.303172    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636888    5.745931   12.319727    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.069819    6.571424   14.621966    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461721    8.988152   14.614653    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531075    6.555709   14.618620    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.931495    8.976139   14.617583    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.667551   -0.015888   16.985595    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938354    7.382987   16.934222    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860711   -0.022581   16.971563    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120826    7.370274   16.926040    ( 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 12:13:34  -185.452062  -3.10
iter:   2 12:15:43  -185.574424  -3.22  -2.66
iter:   3 12:17:50  -185.612555c -3.51  -2.60
iter:   4 12:19:57  -185.261992c -4.14  -2.53
iter:   5 12:21:52  -185.260024c -5.04  -3.34
iter:   6 12:24:04  -185.257960c -5.06  -3.44
iter:   7 12:26:17  -185.257139c -5.34  -3.59
iter:   8 12:28:31  -185.257054c -5.84  -3.73
iter:   9 12:30:35  -185.257924c -6.09  -3.79
iter:  10 12:32:48  -185.256816c -6.21  -3.66
iter:  11 12:35:03  -185.256710c -6.05  -3.84
iter:  12 12:37:08  -185.256556c -6.45  -4.01c
iter:  13 12:39:18  -185.256529c -6.88  -4.12c
iter:  14 12:41:33  -185.256510c -6.94  -4.16c
iter:  15 12:43:38  -185.256817c -6.50  -4.25c
iter:  16 12:45:41  -185.256411c -6.72  -3.99
iter:  17 12:47:50  -185.256382c -7.22  -4.26c
iter:  18 12:49:51  -185.256336c -7.43c -4.55c

Converged after 18 iterations.

Dipole moment: (-27.256634, 1.943411, 0.014257) |e|*Ang

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

Kinetic:       -340.773820
Potential:      +63.284118
External:        +0.000000
XC:             +98.560469
Entropy (-ST):   -3.541777
Local:           -4.556214
--------------------------
Free energy:   -187.027225
Extrapolated:  -185.256336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47413    1.46066
  0   478     -0.45911    1.39948
  0   479     -0.44917    1.35693
  0   480     -0.43130    1.27661

  1   477     -0.40170    1.13519
  1   478     -0.38509    1.05289
  1   479     -0.37080    0.98152
  1   480     -0.35743    0.91486


Fermi level: -0.37450

No gap

Forces in eV/Ang:
  0 Pd    0.00259    0.00334    0.03780
  1 Pd    0.00362    0.00501    0.04278
  2 Pd    0.01010   -0.00063    0.01816
  3 Pd    0.01552    0.00995   -0.01217
  4 Au    0.00105    0.00441    0.00344
  5 Pd    0.00038    0.01043   -0.00270
  6 Pd    0.00477    0.00476   -0.00017
  7 Pd    0.00122   -0.00214    0.01040
  8 Au   -0.02455   -0.00598    0.00785
  9 Pd   -0.01584    0.00236    0.00262
 10 Pd    0.01395   -0.00831   -0.00934
 11 Au    0.01690   -0.00444    0.00087
 12 Pd   -0.00592   -0.00445    0.00320
 13 Pd   -0.00512   -0.00753   -0.00460
 14 Au    0.00262   -0.00514   -0.01317
 15 Pd    0.00509   -0.01041    0.02077
 16 Pd    0.00561   -0.00320   -0.00340
 17 Pd    0.00766   -0.00453   -0.00080
 18 Au    0.00405   -0.00609   -0.00226
 19 Pd   -0.00243   -0.00882    0.01764
 20 Pd    0.00280   -0.00878   -0.00849
 21 Pd    0.00564   -0.00176    0.01082
 22 Pd   -0.00757   -0.00502    0.00252
 23 Pd    0.00242    0.00509    0.01901
 24 Pd   -0.00892    0.00704    0.00318
 25 Au   -0.01373    0.02018    0.01421
 26 Pd    0.00547   -0.01783    0.01612
 27 Pd    0.01504   -0.01420   -0.02679
 28 Pd   -0.00661    0.01868   -0.01263
 29 Pd   -0.01112    0.00132    0.00344
 30 Au   -0.00295   -0.00043   -0.00789
 31 Pd    0.00433    0.00092    0.03221
 32 Au   -0.00011    0.00706   -0.01136
 33 Au   -0.00206    0.01256   -0.01177
 34 Pd    0.00292    0.00561   -0.02628
 35 Pd   -0.01583    0.00962    0.01260
 36 Pd    0.00714    0.00720   -0.00914
 37 Pd   -0.00326   -0.01187   -0.01825
 38 Pd   -0.00310    0.00546    0.01006
 39 Pd    0.01087    0.00891    0.00295
 40 Au   -0.03045   -0.00757   -0.00550
 41 Au   -0.01567    0.03386    0.01579
 42 Au    0.02942   -0.02390    0.01234
 43 Pd    0.00568    0.00733    0.01113
 44 Pd    0.00877   -0.00996   -0.00707
 45 Pd    0.00466   -0.01194    0.01233
 46 Pd   -0.00739   -0.00101   -0.02297
 47 Pd   -0.00213   -0.00756    0.00997
 48 Pd   -0.00157   -0.00548   -0.00428
 49 Pd   -0.00238    0.00543    0.00755
 50 Pd    0.00396    0.00283    0.00789
 51 Au    0.00034    0.00578   -0.00270
 52 Pd    0.01434    0.00935   -0.01624
 53 Pd    0.00140   -0.01571   -0.00341
 54 Pd   -0.01383    0.00126    0.00691
 55 Pd   -0.01143    0.00103   -0.00281
 56 Pd   -0.01383   -0.00198   -0.01049
 57 Pd   -0.00780    0.00327   -0.02619
 58 Pd    0.00754   -0.00347   -0.01347
 59 Pd   -0.00100   -0.00712    0.01065
 60 Pd    0.00932    0.00128    0.01079
 61 Pd    0.00381   -0.00190   -0.00054
 62 Pd   -0.00568    0.00412   -0.03075
 63 Pd   -0.00425    0.00565   -0.03227

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.614    42.614   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    251.097   251.097   1.2% |
Hamiltonian:                                42.080     0.102   0.0% |
 Atomic:                                    13.571    12.192   0.1% |
  XC Correction:                             1.380     1.380   0.0% |
 Calculate atomic Hamiltonians:             22.416    22.416   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 5.923     5.923   0.0% |
LCAO initialization:                       215.857     0.353   0.0% |
 LCAO eigensolver:                           9.282     0.003   0.0% |
  Calculate projections:                     0.110     0.110   0.0% |
  DenseAtomicCorrection:                     0.085     0.085   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           0.932     0.932   0.0% |
  Potential matrix:                          8.061     8.061   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             204.152   204.152   0.9% |
 Set positions (LCAO WFS):                   2.070     0.487   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.148     1.148   0.0% |
  ST tci:                                    0.351     0.351   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.867     0.867   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               21019.329  1205.388   5.6% |-|
 Davidson:                               17757.510  3672.498  17.0% |------|
  Apply H:                                1500.396  1476.711   6.8% |--|
   HMM T:                                   23.685    23.685   0.1% |
  Subspace diag:                          2900.993     0.038   0.0% |
   calc_h_matrix:                         1995.520   531.159   2.5% ||
    Apply H:                              1464.361  1439.939   6.6% |--|
     HMM T:                                 24.422    24.422   0.1% |
   diagonalize:                            122.784   122.784   0.6% |
   rotate_psi:                             782.651   782.651   3.6% ||
  calc. matrices:                         6420.383  3510.161  16.2% |-----|
   Apply H:                               2910.222  2863.342  13.2% |----|
    HMM T:                                  46.879    46.879   0.2% |
  diagonalize:                            1770.198  1770.198   8.2% |--|
  rotate_psi:                             1493.042  1493.042   6.9% |--|
 Density:                                 1290.791     0.007   0.0% |
  Atomic density matrices:                   3.575     3.575   0.0% |
  Mix:                                     507.953   507.953   2.3% ||
  Multipole moments:                         0.169     0.169   0.0% |
  Pseudo density:                          779.087   779.080   3.6% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              702.661     2.745   0.0% |
  Atomic:                                  169.918   136.956   0.6% |
   XC Correction:                           32.962    32.962   0.2% |
  Calculate atomic Hamiltonians:           378.441   378.441   1.7% ||
  Communicate:                               0.112     0.112   0.0% |
  Poisson:                                   1.518     1.518   0.0% |
  XC 3D grid:                              149.927   149.927   0.7% |
 Orthonormalize:                            62.979     0.003   0.0% |
  calc_s_matrix:                            10.402    10.402   0.0% |
  inverse-cholesky:                          1.332     1.332   0.0% |
  projections:                              35.740    35.740   0.2% |
  rotate_psi_s:                             15.502    15.502   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      86.188    86.188   0.4% |
-------------------------------------------------------------------
Total:                                             21658.079 100.0%

Memory usage: 2.09 GiB
Date: Wed Mar 29 12:50:35 2023
