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

User:   lacmarco@node501.cluster
Date:   Wed Mar 29 07:47:34 2023
Arch:   x86_64
Pid:    6114
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: 252.18 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Au     Pd    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Au     Au    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    APd    PPd    APd    Au                
                                                            
                Pd    PPd    PPd    APd    Pd               
           Au    PPd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Au     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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 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 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 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 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 Au    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 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 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 Au    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 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     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 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 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 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     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 07:55:36  -241.589150
iter:   2 07:58:40  -224.021803  -1.29  -1.20
iter:   3 08:01:46  -218.943756  -1.39  -1.27
iter:   4 08:04:53  -238.948661  -0.83  -1.31
iter:   5 08:07:59  -204.459288  -0.90  -1.35
iter:   6 08:11:04  -192.483929  -1.86  -1.75
iter:   7 08:14:11  -188.611523  -2.03  -1.80
iter:   8 08:17:22  -188.019585  -2.45  -1.85
iter:   9 08:20:26  -187.410977  -2.10  -1.94
iter:  10 08:23:31  -186.635043  -2.75  -2.06
iter:  11 08:26:35  -186.298066  -3.00  -2.14
iter:  12 08:29:35  -186.109575  -2.98  -2.22
iter:  13 08:33:25  -185.984614c -3.05  -2.30
iter:  14 08:36:50  -185.952667c -3.54  -2.41
iter:  15 08:40:10  -185.925225c -3.74  -2.47
iter:  16 08:43:08  -186.066514c -3.44  -2.58
iter:  17 08:46:08  -185.994742c -3.76  -2.51
iter:  18 08:49:06  -185.886258c -3.93  -2.57
iter:  19 08:52:06  -185.875620c -4.25  -2.83
iter:  20 08:55:06  -185.870316c -4.66  -2.92
iter:  21 08:58:09  -185.862863c -4.50  -3.03
iter:  22 09:01:20  -185.867826c -4.67  -3.14
iter:  23 09:04:20  -185.881914c -4.70  -3.18
iter:  24 09:07:57  -185.858388c -5.05  -3.08
iter:  25 09:10:57  -185.857428c -5.42  -3.45
iter:  26 09:14:25  -185.857693c -5.44  -3.55
iter:  27 09:17:31  -185.857170c -5.96  -3.65
iter:  28 09:20:48  -185.857314c -6.10  -3.69
iter:  29 09:24:03  -185.858523c -6.06  -3.71
iter:  30 09:27:41  -185.857235c -6.29  -3.64
iter:  31 09:30:45  -185.857253c -6.28  -3.77
iter:  32 09:34:28  -185.857401c -6.40  -3.86
iter:  33 09:37:32  -185.857202c -6.67  -4.01c
iter:  34 09:41:12  -185.857300c -6.88  -4.09c
iter:  35 09:44:10  -185.857460c -6.58  -4.18c
iter:  36 09:47:20  -185.857252c -6.92  -4.20c
iter:  37 09:50:56  -185.857233c -7.30  -4.29c
iter:  38 09:54:39  -185.857244c -7.51c -4.49c

Converged after 38 iterations.

Dipole moment: (-33.475709, -1.266896, -0.004978) |e|*Ang

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

Kinetic:       -317.132968
Potential:      +42.499859
External:        +0.000000
XC:             +95.006540
Entropy (-ST):   -3.582287
Local:           -4.439531
--------------------------
Free energy:   -187.648388
Extrapolated:  -185.857244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45091    1.45147
  0   478     -0.43924    1.40382
  0   479     -0.42471    1.34131
  0   480     -0.41465    1.29612

  1   477     -0.38100    1.13615
  1   478     -0.35677    1.01588
  1   479     -0.35534    1.00871
  1   480     -0.33631    0.91379


Fermi level: -0.35360

No gap

Forces in eV/Ang:
  0 Pd   -0.11906    0.06514   -0.03894
  1 Pd   -0.19509    0.11647    0.05550
  2 Au   -0.00515   -0.01002   -0.46449
  3 Au    0.09723    0.17857   -0.42036
  4 Pd   -0.01003   -0.10464    0.25391
  5 Pd    0.12035   -0.07025    0.37562
  6 Pd   -0.01636   -0.04882    0.23525
  7 Pd    0.03598    0.07514    0.25433
  8 Pd    0.02311    0.01515   -0.10176
  9 Pd    0.00153   -0.01826   -0.05925
 10 Pd   -0.01430    0.01358   -0.07393
 11 Pd   -0.02252   -0.12606    0.10704
 12 Pd   -0.08208   -0.11055   -0.10053
 13 Pd   -0.09056    0.11214   -0.10254
 14 Pd   -0.07707   -0.11470   -0.11722
 15 Pd   -0.00783   -0.00332   -0.15957
 16 Pd    0.03036    0.07290   -0.01710
 17 Pd   -0.13376   -0.01669    0.05180
 18 Pd   -0.21027   -0.04617   -0.10787
 19 Au   -0.21048    0.15428   -0.66440
 20 Pd    0.12754    0.27944    0.38881
 21 Au   -0.38800   -0.09149    0.44388
 22 Pd   -0.12311    0.06502    0.21625
 23 Pd   -0.03787    0.00325    0.07478
 24 Pd   -0.19671   -0.06107   -0.08533
 25 Pd    0.12886    0.08493   -0.36111
 26 Pd    0.07721    0.03511    0.06889
 27 Pd    0.00594    0.05114   -0.06436
 28 Pd   -0.20275    0.11571   -0.08915
 29 Pd   -0.07545    0.13622   -0.03682
 30 Pd    0.20115    0.11317   -0.09578
 31 Au    0.08800   -0.17279    0.42613
 32 Pd    0.21711   -0.11797    0.08440
 33 Pd    0.04598   -0.12218    0.04024
 34 Pd   -0.08844   -0.04691    0.00119
 35 Pd    0.06694   -0.03526   -0.04437
 36 Pd    0.09743   -0.16036    0.06708
 37 Au    0.00335    0.01245    0.00266
 38 Pd   -0.06508   -0.27795    0.18429
 39 Pd   -0.15183   -0.01420    0.07202
 40 Pd   -0.10688    0.18745   -0.06837
 41 Pd   -0.11084   -0.16648   -0.02208
 42 Pd    0.09421    0.16758   -0.09348
 43 Pd    0.12624   -0.19690   -0.05918
 44 Pd    0.21058   -0.12393   -0.08618
 45 Pd    0.14549   -0.01590   -0.07353
 46 Au   -0.09259   -0.16931    0.41913
 47 Pd   -0.04772    0.08012   -0.04253
 48 Au    0.10561   -0.32822   -0.81767
 49 Pd    0.26365    0.11468   -0.12053
 50 Pd    0.13439   -0.10982   -0.16032
 51 Pd    0.01093    0.11686   -0.01060
 52 Pd   -0.00770    0.00113    0.05351
 53 Au    0.23133   -0.00245   -0.01065
 54 Pd    0.02594    0.29570    0.06133
 55 Au    0.18939    0.07208    0.21825
 56 Pd   -0.11185    0.17349   -0.06434
 57 Pd   -0.14031    0.08015   -0.33177
 58 Pd    0.22447   -0.03151   -0.12143
 59 Pd   -0.01212   -0.19693   -0.25326
 60 Au    0.09459    0.18211    0.45481
 61 Pd   -0.00176   -0.22319    0.00063
 62 Au   -0.09673    0.16114    0.45024
 63 Au    0.01575    0.00237    0.44979

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690366    0.006514    9.996106    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101528    2.469019   10.005550    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539286   -0.001002    9.953551    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.968288    2.475229    9.957964    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376326    3.266033   12.342223    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970600    0.812099   12.354394    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538165    3.271614   12.340357    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124634    0.826638   12.342265    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542112    1.639763   14.623489    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958718    4.093794   14.627740    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375899    1.639606   14.626273    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793841    4.083014   14.644369    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206650    4.903689   16.940445    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787038    2.468586   16.940244    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369623    4.903274   16.938775    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957782    2.457040   16.934540    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542837    4.922034    9.998290    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.945189    7.370447   10.005180    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356302    4.910127    9.989213    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.775046    7.387544    9.933560    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227613    8.219184   12.355713    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.757293    5.724719   12.361221    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365019    8.197742   12.338457    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954778    5.734193   12.324310    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.357658    6.546885   14.625132    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.808980    9.018857   14.597555    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222580    6.556503   14.640554    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634216    9.015478   14.627229    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357054    0.011571   16.941583    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626078    7.385738   16.946816    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.559916    0.011317   16.940920    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.804894    7.354837   16.993111    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.399041   -0.011797   10.008440    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800692    2.445154   10.004024    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855899   -0.004691   10.000119    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290201    2.453846    9.995563    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712014    3.260460   12.323540    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283842    0.820369   12.317098    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208350    3.248701   12.335261    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780911    0.817704   12.324035    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204170    1.656993   14.626828    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622539    4.078972   14.631457    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711692    1.655006   14.624317    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.133660    4.075930   14.627748    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.560858    4.902351   16.941880    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135585    2.455782   16.943145    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.693013    4.897813   16.992411    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.278735    2.465384   16.946245    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.225419    4.881922    9.918233    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.659988    7.383584    9.987947    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715711    4.903762    9.983968    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.122129    7.383802    9.998940    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539030    8.191353   12.322183    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.144169    5.733623   12.315767    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054981    8.220810   12.322965    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.652562    5.741076   12.338658    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041202    6.570341   14.627231    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457121    9.018379   14.600488    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.562248    6.549841   14.621522    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957353    8.990671   14.608339    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.711731    0.018211   16.995978    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958389    7.349797   16.950561    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.855070    0.016114   16.995522    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122612    7.372353   16.995477    ( 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 10:00:10  -195.139040  -1.53
iter:   2 10:03:51  -208.125109  -1.46  -1.87
iter:   3 10:06:48  -191.281710  -1.89  -1.69
iter:   4 10:09:45  -187.586132  -2.55  -2.02
iter:   5 10:12:48  -186.565269  -2.97  -2.26
iter:   6 10:15:46  -186.320983  -3.31  -2.47
iter:   7 10:19:08  -186.225691c -3.43  -2.60
iter:   8 10:22:18  -186.184346c -3.88  -2.72
iter:   9 10:25:27  -186.162660c -3.71  -2.85
iter:  10 10:28:30  -186.159067c -4.35  -3.01
iter:  11 10:31:36  -186.163441c -4.79  -3.09
iter:  12 10:34:59  -186.154577c -5.07  -3.06
iter:  13 10:38:45  -186.151563c -4.94  -3.16
iter:  14 10:41:49  -186.150205c -4.87  -3.27
iter:  15 10:45:46  -186.149436c -5.36  -3.35
iter:  16 10:48:45  -186.149265c -5.56  -3.46
iter:  17 10:51:57  -186.150596c -5.59  -3.49
iter:  18 10:55:33  -186.149770c -5.57  -3.47
iter:  19 10:58:32  -186.148138c -5.74  -3.51
iter:  20 11:02:28  -186.148008c -6.01  -3.74
iter:  21 11:05:44  -186.148071c -6.09  -3.79
iter:  22 11:08:59  -186.147931c -6.15  -3.88
iter:  23 11:12:52  -186.148590c -5.99  -3.97
iter:  24 11:16:39  -186.148017c -6.44  -3.85
iter:  25 11:20:19  -186.148002c -6.92  -4.10c
iter:  26 11:24:12  -186.147995c -7.04  -4.19c
iter:  27 11:27:29  -186.148045c -7.15  -4.24c
iter:  28 11:31:16  -186.148039c -7.20  -4.29c
iter:  29 11:34:20  -186.148112c -7.45c -4.37c

Converged after 29 iterations.

Dipole moment: (-31.582751, -3.607534, -0.002878) |e|*Ang

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

Kinetic:       -333.706025
Potential:      +56.660036
External:        +0.000000
XC:             +97.133985
Entropy (-ST):   -3.583416
Local:           -4.444400
--------------------------
Free energy:   -187.939820
Extrapolated:  -186.148112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45571    1.44812
  0   478     -0.44543    1.40610
  0   479     -0.42972    1.33849
  0   480     -0.41840    1.28745

  1   477     -0.38578    1.13191
  1   478     -0.36317    1.01966
  1   479     -0.35950    1.00129
  1   480     -0.34276    0.91778


Fermi level: -0.35924

No gap

Forces in eV/Ang:
  0 Pd   -0.05465    0.03885    0.03356
  1 Pd   -0.01888    0.02072    0.08425
  2 Au    0.04272    0.07468   -0.12760
  3 Au   -0.01324   -0.03513   -0.10277
  4 Pd   -0.07706   -0.09044    0.00944
  5 Pd   -0.02299    0.07789   -0.08292
  6 Pd    0.10047   -0.08467   -0.04284
  7 Pd    0.08492    0.01281   -0.07689
  8 Pd    0.05136   -0.00554    0.01387
  9 Pd    0.01937   -0.03679   -0.03218
 10 Pd   -0.00410    0.01054    0.04329
 11 Pd   -0.03494   -0.02786    0.10035
 12 Pd   -0.04103   -0.05341   -0.06021
 13 Pd   -0.07697    0.03122   -0.04578
 14 Pd   -0.03557   -0.06238   -0.07342
 15 Pd    0.00229    0.00045   -0.11596
 16 Pd   -0.00010    0.02129    0.00035
 17 Pd   -0.07604    0.01171    0.07684
 18 Pd    0.01202    0.03367    0.02583
 19 Au   -0.00005   -0.08692   -0.14242
 20 Pd   -0.02065    0.00382   -0.12343
 21 Au    0.14339    0.01814   -0.23296
 22 Pd    0.05059   -0.00266   -0.09805
 23 Pd   -0.03356   -0.04750   -0.04887
 24 Pd   -0.00062    0.02239    0.18295
 25 Pd   -0.04501   -0.00295    0.14059
 26 Pd   -0.05051    0.00880    0.12372
 27 Pd    0.02425    0.04134    0.08227
 28 Pd   -0.04150    0.04844   -0.10770
 29 Pd    0.00845    0.04570   -0.02849
 30 Pd    0.02781    0.02968   -0.10919
 31 Au   -0.03022    0.01534    0.14206
 32 Pd    0.03718    0.01877    0.06902
 33 Pd    0.01801   -0.06879    0.07919
 34 Pd   -0.02343   -0.01743    0.03229
 35 Pd    0.02246   -0.04492   -0.00790
 36 Pd    0.00710    0.02645   -0.00246
 37 Au   -0.04130   -0.01831   -0.01592
 38 Pd   -0.03107    0.06731   -0.07861
 39 Pd   -0.00960    0.01816   -0.00239
 40 Pd   -0.02482   -0.08616    0.08260
 41 Pd    0.02997   -0.00875    0.03346
 42 Pd   -0.02046   -0.03827    0.09610
 43 Pd   -0.02210    0.04963    0.08427
 44 Pd    0.04920   -0.05974   -0.08424
 45 Pd    0.09649   -0.00024   -0.05060
 46 Au    0.01061   -0.00969    0.13360
 47 Pd   -0.02817   -0.00370   -0.03858
 48 Au   -0.02018    0.02147   -0.18917
 49 Pd    0.03742   -0.01810    0.04724
 50 Pd    0.05364   -0.01262   -0.01665
 51 Pd    0.01248    0.02934    0.02013
 52 Pd   -0.03624    0.03391   -0.03216
 53 Au    0.00207    0.01595   -0.01870
 54 Pd    0.03014    0.04063   -0.03395
 55 Au   -0.12611   -0.04876   -0.20838
 56 Pd    0.10119    0.01696    0.17103
 57 Pd    0.03399    0.01761    0.08559
 58 Pd   -0.06203    0.00180    0.07471
 59 Pd   -0.03014    0.05912    0.17136
 60 Au    0.04798   -0.01586    0.10666
 61 Pd    0.02701   -0.01766   -0.02698
 62 Au   -0.03576    0.02528    0.10102
 63 Au   -0.00294   -0.00582    0.12472

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682961    0.011492    9.999007    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096707    2.472875   10.015084    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543632    0.006579    9.933520    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.968346    2.474217    9.941152    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368204    3.255135   12.346931    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969990    0.819128   12.351331    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548323    3.262134   12.339380    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133952    0.829068   12.338045    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547767    1.639413   14.623429    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960746    4.089719   14.623539    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375264    1.640896   14.629666    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789894    4.078278   14.656328    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201197    4.896537   16.932737    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.777742    2.473465   16.933999    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.364809    4.895132   16.929455    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957904    2.457038   16.920195    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543273    4.925309    9.998075    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.935354    7.371414   10.013893    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.354456    4.912934    9.990302    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.771949    7.380815    9.909058    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227350    8.223685   12.348651    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.766433    5.725252   12.343633    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368446    8.198422   12.331487    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950749    5.729325   12.320351    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.354703    6.548306   14.642812    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806215    9.019799   14.606800    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218486    6.557930   14.654371    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.636814    9.020508   14.634798    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.349781    0.018284   16.929126    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.625844    7.392470   16.943326    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.565749    0.016051   16.928212    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.803059    7.353886   17.014075    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.406078   -0.011587   10.016823    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803232    2.436240   10.012811    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852175   -0.007184   10.003478    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293509    2.448679    9.994093    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714180    3.260841   12.324271    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.279618    0.818657   12.315490    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.204178    3.251584   12.329833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.777687    0.819375   12.324846    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200030    1.650831   14.634373    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624012    4.075620   14.634596    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.710959    1.653508   14.632889    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.133228    4.078174   14.635600    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.569045    4.894348   16.931895    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.147709    2.455523   16.936828    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.692750    4.894323   17.012396    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275119    2.466178   16.941627    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.224883    4.879322    9.886641    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.667734    7.383395    9.991065    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.723237    4.900842    9.979890    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123580    7.388556   10.000868    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535167    8.194879   12.319641    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.147782    5.735238   12.313676    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058481    8.229360   12.320353    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.642293    5.737089   12.320299    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050031    6.574646   14.643987    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458577    9.021379   14.604471    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.559126    6.549565   14.627470    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954055    8.993895   14.622352    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.718087    0.019246   17.013700    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961158    7.344690   16.947778    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.849947    0.021098   17.012593    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122539    7.371786   17.014994    ( 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 11:38:46  -187.651493  -2.35
iter:   2 11:41:52  -188.458148  -2.33  -2.28
iter:   3 11:45:25  -188.013859  -2.65  -2.21
iter:   4 11:48:58  -186.282887  -3.32  -2.20
iter:   5 11:52:32  -186.226550  -4.13  -2.91
iter:   6 11:55:27  -186.215040c -4.21  -3.08
iter:   7 11:58:26  -186.210539c -4.81  -3.13
iter:   8 12:01:22  -186.205331c -4.67  -3.25
iter:   9 12:04:22  -186.207074c -5.01  -3.37
iter:  10 12:07:21  -186.203903c -5.34  -3.37
iter:  11 12:10:20  -186.203434c -5.75  -3.53
iter:  12 12:13:19  -186.203029c -6.05  -3.58
iter:  13 12:16:15  -186.202931c -5.50  -3.67
iter:  14 12:19:14  -186.202960c -5.98  -3.79
iter:  15 12:22:10  -186.203079c -6.34  -3.87
iter:  16 12:25:04  -186.203009c -6.39  -3.86
iter:  17 12:28:51  -186.202793c -6.45  -3.89
iter:  18 12:31:52  -186.202763c -6.51  -4.05c
iter:  19 12:34:48  -186.202693c -6.79  -4.14c
iter:  20 12:37:45  -186.202605c -6.72  -4.24c
iter:  21 12:40:43  -186.202669c -6.78  -4.34c
iter:  22 12:43:40  -186.202596c -7.22  -4.36c
iter:  23 12:46:37  -186.202578c -7.34  -4.41c
iter:  24 12:49:34  -186.202563c -7.80c -4.59c

Converged after 24 iterations.

Dipole moment: (-33.022093, -4.761732, 0.000569) |e|*Ang

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

Kinetic:       -335.432738
Potential:      +57.963004
External:        +0.000000
XC:             +97.536084
Entropy (-ST):   -3.582876
Local:           -4.477475
--------------------------
Free energy:   -187.994001
Extrapolated:  -186.202563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45978    1.44755
  0   478     -0.45081    1.41096
  0   479     -0.43413    1.33937
  0   480     -0.41994    1.27519

  1   477     -0.39015    1.13272
  1   478     -0.36669    1.01619
  1   479     -0.36403    1.00291
  1   480     -0.34659    0.91588


Fermi level: -0.36345

No gap

Forces in eV/Ang:
  0 Pd    0.01166   -0.01272    0.00651
  1 Pd    0.02559    0.00378    0.03445
  2 Au    0.00035   -0.00089   -0.07591
  3 Au   -0.00333   -0.00848   -0.07291
  4 Pd   -0.00068    0.01152   -0.04637
  5 Pd   -0.03269    0.00984   -0.11256
  6 Pd    0.02481   -0.00889   -0.05634
  7 Pd    0.02139   -0.02514   -0.05106
  8 Pd   -0.00741   -0.00265   -0.03832
  9 Pd   -0.00610    0.01134   -0.07319
 10 Pd    0.01504   -0.01311   -0.01714
 11 Pd   -0.00198    0.03761   -0.08868
 12 Pd   -0.00638   -0.00588    0.00269
 13 Pd   -0.03931   -0.02210    0.03285
 14 Pd   -0.01933   -0.01464    0.01475
 15 Pd    0.00172    0.00188   -0.02335
 16 Pd   -0.00049   -0.01418   -0.02215
 17 Pd   -0.01781    0.01416    0.03096
 18 Pd    0.02651   -0.00572    0.01406
 19 Au    0.02909   -0.00698   -0.08472
 20 Pd   -0.02449   -0.01705   -0.11353
 21 Au    0.04712    0.01282   -0.08451
 22 Pd    0.05207   -0.03108   -0.03376
 23 Pd    0.04904   -0.01171    0.02051
 24 Pd    0.05719    0.01563   -0.00549
 25 Pd   -0.05602   -0.02219    0.09198
 26 Pd   -0.03010   -0.00079   -0.01901
 27 Pd    0.00267   -0.01620   -0.04780
 28 Pd    0.03085    0.01351   -0.02405
 29 Pd    0.00941   -0.00089    0.02158
 30 Pd   -0.02891   -0.00241   -0.02493
 31 Au   -0.01242    0.01784    0.11651
 32 Pd   -0.02051    0.03157    0.00572
 33 Pd    0.00271   -0.00317    0.04071
 34 Pd    0.00257   -0.00140   -0.01221
 35 Pd   -0.00503   -0.00160   -0.01433
 36 Pd   -0.00598    0.03801    0.03359
 37 Au    0.00116    0.00670    0.06718
 38 Pd   -0.01740    0.07289   -0.05115
 39 Pd    0.02554    0.02569    0.04635
 40 Pd    0.00286   -0.06726    0.02613
 41 Pd    0.03792    0.05326   -0.03018
 42 Pd   -0.01014   -0.06183    0.04088
 43 Pd   -0.03842    0.05142    0.01793
 44 Pd   -0.00452   -0.00979   -0.02858
 45 Pd    0.03317   -0.00122   -0.00802
 46 Au    0.01100    0.01017    0.08447
 47 Pd   -0.00120   -0.02837    0.00390
 48 Au   -0.00730    0.01119   -0.13320
 49 Pd   -0.02009   -0.01138    0.01308
 50 Pd    0.01298    0.00843   -0.01654
 51 Pd   -0.00554   -0.00827   -0.01764
 52 Pd    0.00488    0.01776    0.05160
 53 Au   -0.08615   -0.00965    0.04036
 54 Pd   -0.02263   -0.06016    0.04313
 55 Au   -0.02715   -0.00163   -0.04019
 56 Pd    0.02587   -0.03767    0.03384
 57 Pd    0.05412   -0.01377    0.11056
 58 Pd   -0.05768    0.02353    0.04104
 59 Pd   -0.00805    0.05421    0.12079
 60 Au    0.00302   -0.01451    0.07781
 61 Pd   -0.00859    0.03326    0.02894
 62 Au   -0.01139   -0.01419    0.07663
 63 Au    0.01680    0.00238    0.08929

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.680621    0.012257   10.000905    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096932    2.475894   10.024500    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.545504    0.009622    9.910758    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.968584    2.473837    9.920510    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364562    3.251386   12.344093    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965893    0.823047   12.336537    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556111    3.256457   12.332549    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.141262    0.827032   12.330720    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549286    1.638990   14.617180    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960748    4.089474   14.610818    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377050    1.639663   14.628132    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787762    4.080754   14.649474    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.197367    4.891849   16.929112    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.767481    2.473176   16.935316    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.359429    4.888733   16.926752    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958147    2.457283   16.909575    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543605    4.925193    9.994684    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.927641    7.373741   10.022430    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.355977    4.912984    9.992018    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.773303    7.378033    9.881700    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224630    8.225149   12.332103    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.774345    5.726669   12.327139    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376509    8.194714   12.325199    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955794    5.725586   12.322134    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360250    6.550722   14.648978    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797909    9.017621   14.621386    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212966    6.558675   14.658041    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.638350    9.020697   14.630716    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.349656    0.023917   16.919715    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626557    7.396188   16.944669    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.565524    0.018534   16.918518    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.801117    7.354812   17.042789    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.407687   -0.007805   10.021828    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805033    2.431104   10.022697    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.850322   -0.008785   10.003171    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294678    2.445989    9.991093    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714941    3.265320   12.329881    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.278001    0.818975   12.324463    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.199434    3.261302   12.321481    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778895    0.823676   12.332356    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.197910    1.639874   14.640863    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629296    4.080647   14.631450    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709860    1.645185   14.641757    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128426    4.085113   14.641110    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.573393    4.888639   16.922912    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.158688    2.455124   16.932453    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.693559    4.893086   17.036045    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273062    2.463016   16.939911    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.224356    4.877483    9.848203    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.670037    7.382496    9.993419    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.729273    4.900022    9.974632    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123484    7.390232    9.999084    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534160    8.198944   12.326341    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.138607    5.734526   12.318498    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056914    8.226484   12.325861    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.635352    5.735663   12.308232    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056724    6.572314   14.655550    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465969    9.021256   14.619683    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.551109    6.552600   14.635041    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951403    9.001654   14.643880    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.721910    0.018901   17.035678    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961096    7.345694   16.950746    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.845434    0.022338   17.034090    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.125031    7.371902   17.039351    ( 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 12:53:51  -186.816279  -2.50
iter:   2 12:56:45  -187.788915  -2.67  -2.43
iter:   3 12:59:41  -186.840945  -2.96  -2.26
iter:   4 13:02:55  -186.262290  -3.78  -2.45
iter:   5 13:06:01  -186.248215  -4.45  -3.06
iter:   6 13:09:04  -186.243049c -4.54  -3.16
iter:   7 13:12:03  -186.239795c -4.80  -3.25
iter:   8 13:15:01  -186.237594c -5.00  -3.39
iter:   9 13:17:59  -186.237359c -5.55  -3.51
iter:  10 13:21:07  -186.239471c -5.52  -3.56
iter:  11 13:24:07  -186.237437c -5.58  -3.49
iter:  12 13:27:06  -186.236370c -5.83  -3.59
iter:  13 13:30:18  -186.236385c -6.05  -3.83
iter:  14 13:33:46  -186.236289c -6.37  -3.86
iter:  15 13:37:12  -186.236341c -6.48  -3.95
iter:  16 13:40:15  -186.236444c -6.50  -3.97
iter:  17 13:43:20  -186.236274c -6.62  -3.99
iter:  18 13:46:34  -186.236181c -6.74  -4.05c
iter:  19 13:50:09  -186.236150c -7.11  -4.24c
iter:  20 13:53:23  -186.236084c -6.97  -4.31c
iter:  21 13:56:39  -186.236055c -7.06  -4.39c
iter:  22 13:59:47  -186.236104c -7.28  -4.50c
iter:  23 14:02:46  -186.236046c -7.53c -4.42c

Converged after 23 iterations.

Dipole moment: (-34.799974, -5.432840, 0.001785) |e|*Ang

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

Kinetic:       -339.454411
Potential:      +61.243610
External:        +0.000000
XC:             +98.256931
Entropy (-ST):   -3.575879
Local:           -4.494237
--------------------------
Free energy:   -188.023985
Extrapolated:  -186.236046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46343    1.44716
  0   478     -0.45567    1.41558
  0   479     -0.43807    1.34022
  0   480     -0.42040    1.25989

  1   477     -0.39446    1.13547
  1   478     -0.36981    1.01306
  1   479     -0.36821    1.00504
  1   480     -0.34967    0.91258


Fermi level: -0.36720

No gap

Forces in eV/Ang:
  0 Pd    0.02943   -0.02338    0.00955
  1 Pd    0.02532   -0.01052   -0.00711
  2 Au   -0.02108   -0.02779   -0.04970
  3 Au    0.00770    0.01184   -0.04462
  4 Pd    0.02882    0.03508   -0.07103
  5 Pd    0.00114   -0.04104   -0.07608
  6 Pd   -0.04033    0.05757   -0.04317
  7 Pd   -0.04394   -0.04115    0.00046
  8 Pd   -0.02860   -0.00466   -0.07181
  9 Pd   -0.01679    0.03271   -0.04168
 10 Pd   -0.00462   -0.01116   -0.06314
 11 Pd    0.02721    0.01396   -0.09188
 12 Pd    0.00736    0.01128    0.00261
 13 Pd    0.01458   -0.01891    0.02339
 14 Pd    0.00764    0.02934    0.01181
 15 Pd   -0.00225   -0.00099   -0.00417
 16 Pd    0.00235   -0.00805    0.01008
 17 Pd    0.02820   -0.00334    0.01453
 18 Pd    0.01619   -0.01474   -0.01884
 19 Au    0.01392    0.01952   -0.04541
 20 Pd   -0.02613   -0.00593   -0.03921
 21 Au   -0.00128    0.02607   -0.03138
 22 Pd    0.00966   -0.00324    0.03278
 23 Pd   -0.00291    0.03651    0.03430
 24 Pd    0.03006    0.02003   -0.04823
 25 Pd   -0.01351   -0.03228    0.00032
 26 Pd   -0.00367    0.02680   -0.05060
 27 Pd   -0.02364   -0.03835   -0.09508
 28 Pd    0.02812   -0.02779    0.02533
 29 Pd    0.00363   -0.01790    0.01852
 30 Pd   -0.02158   -0.02424    0.01101
 31 Au    0.00543   -0.01673    0.04740
 32 Pd   -0.03011    0.00654   -0.00545
 33 Pd   -0.00505    0.03049   -0.00691
 34 Pd    0.01725    0.01335    0.01620
 35 Pd   -0.00662    0.01580    0.01711
 36 Pd   -0.01615   -0.01835    0.02849
 37 Au    0.03755    0.01894    0.03530
 38 Pd    0.03108    0.01993   -0.01632
 39 Pd    0.01674   -0.02279    0.04750
 40 Pd    0.01301    0.04134    0.01708
 41 Pd    0.00402    0.02397   -0.00437
 42 Pd    0.01556   -0.01814    0.00523
 43 Pd   -0.02294   -0.00847   -0.00926
 44 Pd   -0.02776    0.02979    0.00450
 45 Pd   -0.02783   -0.00095    0.00916
 46 Au   -0.00298    0.00439    0.02429
 47 Pd    0.00900   -0.01108    0.01022
 48 Au    0.01486    0.00371   -0.07010
 49 Pd   -0.02688   -0.00023   -0.03224
 50 Pd   -0.02260    0.01188   -0.01131
 51 Pd   -0.01771   -0.02011    0.01262
 52 Pd    0.01690   -0.01454    0.08003
 53 Au    0.00974   -0.00042    0.00417
 54 Pd   -0.00802   -0.03579    0.05584
 55 Au   -0.00226    0.01654    0.02003
 56 Pd   -0.04382   -0.02070    0.01598
 57 Pd    0.01228   -0.04178    0.06886
 58 Pd    0.01254    0.03130    0.00865
 59 Pd    0.02702   -0.00952    0.04138
 60 Au   -0.02646    0.00316    0.06689
 61 Pd   -0.00854    0.02550    0.05095
 62 Au    0.01623   -0.01050    0.07351
 63 Au   -0.00045   -0.01077    0.05297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681817    0.010683   10.003863    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099297    2.476506   10.029605    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.544501    0.009082    9.890153    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969683    2.474901    9.902314    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364898    3.251797   12.334228    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964367    0.820794   12.319356    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556193    3.259827   12.323544    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.140349    0.821163   12.326736    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547476    1.638056   14.604910    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958991    4.092793   14.599326    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376803    1.638050   14.619745    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789707    4.082208   14.637724    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.195492    4.889736   16.925932    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.763271    2.471809   16.937227    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.357270    4.888318   16.924703    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957955    2.457226   16.901038    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544159    4.924967    9.994935    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.926105    7.374368   10.030075    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358429    4.911831    9.990356    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.774979    7.377604    9.858953    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.219772    8.225934   12.318323    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.780100    5.731129   12.311110    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381803    8.193156   12.325347    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955835    5.728003   12.326304    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365668    6.554905   14.649835    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792187    9.012493   14.629616    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209216    6.563169   14.656344    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.636305    9.016821   14.618223    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.351535    0.023845   16.916325    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.627316    7.396871   16.946700    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.564008    0.017288   16.912915    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.800572    7.352606   17.065396    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.405933   -0.005416   10.025295    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805673    2.431039   10.027766    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851075   -0.008156   10.006443    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295104    2.445745    9.992111    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713476    3.264484   12.335997    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.281482    0.821233   12.332006    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201027    3.268602   12.314445    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780824    0.822407   12.341846    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.197856    1.639965   14.647936    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632221    4.084867   14.630784    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711387    1.639159   14.648284    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123275    4.087141   14.644179    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.573263    4.888572   16.917468    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.162085    2.454789   16.930370    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.693415    4.892365   17.053349    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272561    2.460541   16.939378    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.226025    4.876904    9.816123    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.669154    7.381987    9.990712    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.730315    4.900630    9.970125    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121371    7.389307   10.000909    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535022    8.199346   12.339162    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.137828    5.734741   12.320060    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056323    8.222811   12.334797    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.629261    5.736213   12.301017    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055615    6.569761   14.667077    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470807    9.016114   14.636218    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548996    6.558033   14.640821    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953342    9.004116   14.661703    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.721329    0.019380   17.057755    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960732    7.348283   16.958140    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.844714    0.022667   17.056749    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.125764    7.370220   17.060811    ( 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 14:07:09  -186.453896  -2.67
iter:   2 14:10:10  -186.389412  -3.26  -2.65
iter:   3 14:13:09  -186.477103c -3.65  -2.79
iter:   4 14:16:06  -186.276487c -4.07  -2.64
iter:   5 14:19:16  -186.262828c -4.73  -3.06
iter:   6 14:22:14  -186.258008c -4.66  -3.27
iter:   7 14:25:13  -186.256837c -5.03  -3.42
iter:   8 14:28:16  -186.256652c -5.57  -3.53
iter:   9 14:32:13  -186.257743c -5.55  -3.58
iter:  10 14:35:21  -186.258329c -5.49  -3.55
iter:  11 14:38:21  -186.256027c -5.63  -3.50
iter:  12 14:41:19  -186.255644c -6.09  -3.83
iter:  13 14:44:17  -186.255579c -6.53  -3.94
iter:  14 14:47:17  -186.255603c -6.65  -3.99
iter:  15 14:50:13  -186.255637c -6.38  -4.07c
iter:  16 14:53:51  -186.255519c -6.48  -4.04c
iter:  17 14:56:50  -186.255444c -6.88  -4.07c
iter:  18 14:59:46  -186.255368c -7.25  -4.35c
iter:  19 15:02:40  -186.255335c -7.35  -4.44c
iter:  20 15:05:46  -186.255340c -7.34  -4.51c
iter:  21 15:08:47  -186.255326c -7.59c -4.59c

Converged after 21 iterations.

Dipole moment: (-35.521766, -5.809966, 0.000162) |e|*Ang

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

Kinetic:       -343.326427
Potential:      +64.431677
External:        +0.000000
XC:             +98.928766
Entropy (-ST):   -3.566778
Local:           -4.505953
--------------------------
Free energy:   -188.038715
Extrapolated:  -186.255326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46719    1.44973
  0   478     -0.45918    1.41724
  0   479     -0.44127    1.34062
  0   480     -0.42148    1.25037

  1   477     -0.39776    1.13636
  1   478     -0.37298    1.01331
  1   479     -0.37148    1.00583
  1   480     -0.35259    0.91158


Fermi level: -0.37032

No gap

Forces in eV/Ang:
  0 Pd    0.02372   -0.02016    0.00850
  1 Pd    0.01025   -0.01648   -0.02785
  2 Au   -0.02342   -0.01913   -0.01888
  3 Au   -0.00150    0.00854   -0.01444
  4 Pd    0.01914    0.03865   -0.05509
  5 Pd   -0.00570   -0.02322   -0.03883
  6 Pd   -0.04550    0.03621   -0.01872
  7 Pd   -0.03532   -0.02203    0.01565
  8 Pd   -0.01853   -0.00725   -0.05815
  9 Pd   -0.00820    0.02399   -0.00040
 10 Pd   -0.02724   -0.00645   -0.04873
 11 Pd    0.01287    0.01414   -0.05445
 12 Pd    0.01132    0.01714   -0.00673
 13 Pd    0.03229   -0.00368   -0.00428
 14 Pd    0.02121    0.03406   -0.01571
 15 Pd   -0.00568   -0.00340   -0.02034
 16 Pd    0.00812    0.00230    0.01040
 17 Pd    0.03956   -0.00893    0.01318
 18 Pd    0.00333    0.00036   -0.03475
 19 Au   -0.00423    0.01845   -0.01059
 20 Pd   -0.01658    0.00445   -0.01060
 21 Au   -0.04648    0.01518    0.00508
 22 Pd   -0.02771    0.00657    0.04729
 23 Pd    0.01292    0.04875    0.01794
 24 Pd    0.01181   -0.00550   -0.04080
 25 Pd    0.01529   -0.01259   -0.02223
 26 Pd    0.00059    0.01674   -0.04247
 27 Pd   -0.03151   -0.01097   -0.04656
 28 Pd    0.00326   -0.03867    0.02512
 29 Pd   -0.01190   -0.01991    0.00871
 30 Pd   -0.00865   -0.02790    0.00142
 31 Au    0.01174   -0.01875   -0.01557
 32 Pd   -0.01197   -0.01668   -0.00727
 33 Pd    0.00026    0.02860   -0.03280
 34 Pd    0.01474    0.00757    0.05224
 35 Pd    0.00151    0.01967    0.02697
 36 Pd   -0.00127   -0.01118    0.00496
 37 Au    0.00833   -0.00590    0.02738
 38 Pd    0.03969   -0.02023    0.00454
 39 Pd    0.02774   -0.03739    0.02349
 40 Pd    0.01915    0.05160    0.00923
 41 Pd   -0.01155    0.00944    0.01589
 42 Pd    0.01930    0.00029    0.00417
 43 Pd   -0.00224   -0.02187   -0.02127
 44 Pd   -0.02775    0.03690    0.01968
 45 Pd   -0.04739   -0.00577    0.01257
 46 Au   -0.01169   -0.00534   -0.01450
 47 Pd    0.01302    0.01036    0.02162
 48 Au    0.01886    0.00183   -0.01427
 49 Pd   -0.02018    0.00781   -0.04048
 50 Pd   -0.03148    0.00275    0.01339
 51 Pd   -0.00834   -0.00461    0.03964
 52 Pd    0.02779    0.00065    0.05503
 53 Au   -0.00886    0.00052    0.01709
 54 Pd    0.00843   -0.03073    0.02451
 55 Au    0.05262    0.01804    0.04100
 56 Pd   -0.04614   -0.02237   -0.01103
 57 Pd   -0.00876   -0.02476    0.04428
 58 Pd    0.03056    0.00708    0.01639
 59 Pd    0.02937   -0.00876   -0.00003
 60 Au   -0.01484    0.00262    0.03442
 61 Pd   -0.00030    0.00850    0.05234
 62 Au    0.01787   -0.00548    0.04262
 63 Au   -0.00461   -0.01366    0.02038

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.684798    0.007738   10.006948    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101624    2.474778   10.029546    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541549    0.007583    9.876174    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969521    2.475710    9.890408    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366244    3.256007   12.322085    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961968    0.818343   12.304106    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551939    3.264438   12.315871    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136920    0.815724   12.325300    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545041    1.636492   14.591613    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957468    4.096935   14.593396    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372800    1.636530   14.610181    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791515    4.084864   14.626160    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.195554    4.890332   16.922590    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.764352    2.471100   16.936808    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.358610    4.891681   16.920322    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957111    2.456737   16.892184    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545566    4.925460    9.996189    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.929568    7.373730   10.036823    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360408    4.912091    9.985331    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.775352    7.378324    9.844962    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214816    8.226741   12.307592    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.778782    5.735493   12.300204    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381371    8.193031   12.329908    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957946    5.734937   12.329762    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370207    6.556214   14.647729    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790656    9.008447   14.633530    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206464    6.567381   14.651687    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631440    9.014471   14.607886    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.352260    0.019309   16.916226    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626103    7.395104   16.948463    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.562339    0.013296   16.908457    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.801325    7.349629   17.075884    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.404038   -0.006202   10.026957    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.806372    2.433766   10.026951    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.853065   -0.007216   10.015868    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295883    2.447631    9.996072    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712870    3.263705   12.339369    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283052    0.820841   12.339524    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206543    3.270643   12.310250    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785847    0.817194   12.349370    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200207    1.644797   14.653891    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632739    4.088414   14.633112    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714222    1.635321   14.653836    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120096    4.086433   14.644094    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.570078    4.892619   16.916276    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.158781    2.453777   16.930322    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.691998    4.891238   17.061462    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273718    2.460711   16.941690    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.228903    4.877526    9.796534    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.666346    7.382443    9.984904    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.727341    4.901093    9.969922    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119574    7.388816   10.007593    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538810    8.200614   12.352009    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.134817    5.735055   12.323478    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057635    8.216841   12.341560    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.632043    5.738076   12.299710    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050867    6.565283   14.673492    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472752    9.010816   14.652108    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.550618    6.561372   14.647501    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957626    9.005778   14.673382    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.720003    0.019404   17.074154    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960983    7.350575   16.968444    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.846167    0.022290   17.074436    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.125561    7.367520   17.075476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:13:30  -186.597269  -2.74
iter:   2 15:16:29  -187.902652  -2.84  -2.57
iter:   3 15:19:27  -186.446789  -3.17  -2.24
iter:   4 15:22:29  -186.279863  -4.12  -2.70
iter:   5 15:26:02  -186.274866c -4.66  -3.16
iter:   6 15:29:43  -186.270636c -4.98  -3.23
iter:   7 15:33:19  -186.268221c -4.91  -3.37
iter:   8 15:37:01  -186.267879c -5.36  -3.53
iter:   9 15:40:40  -186.267615c -5.70  -3.62
iter:  10 15:43:31  -186.267885c -5.67  -3.70
iter:  11 15:46:18  -186.267075c -5.80  -3.69
iter:  12 15:49:06  -186.267062c -6.26  -3.90
iter:  13 15:51:53  -186.266840c -6.63  -4.00c
iter:  14 15:54:41  -186.266925c -6.66  -4.07c
iter:  15 15:57:28  -186.266725c -6.58  -4.13c
iter:  16 16:00:15  -186.266708c -6.73  -4.28c
iter:  17 16:03:02  -186.266584c -7.00  -4.18c
iter:  18 16:05:49  -186.266589c -7.45c -4.47c

Converged after 18 iterations.

Dipole moment: (-35.109017, -5.503423, -0.000115) |e|*Ang

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

Kinetic:       -346.058324
Potential:      +66.709114
External:        +0.000000
XC:             +99.360430
Entropy (-ST):   -3.559232
Local:           -4.498193
--------------------------
Free energy:   -188.046205
Extrapolated:  -186.266589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46995    1.45289
  0   478     -0.46106    1.41685
  0   479     -0.44308    1.33990
  0   480     -0.42271    1.24693

  1   477     -0.39956    1.13551
  1   478     -0.37521    1.01462
  1   479     -0.37329    1.00500
  1   480     -0.35485    0.91302


Fermi level: -0.37229

No gap

Forces in eV/Ang:
  0 Pd   -0.00598   -0.00308    0.00622
  1 Pd   -0.00660   -0.00961   -0.03343
  2 Au   -0.00803   -0.00104    0.00162
  3 Au   -0.00228   -0.00174    0.00932
  4 Pd   -0.00161   -0.00049   -0.01468
  5 Pd    0.00874    0.00577   -0.00576
  6 Pd   -0.00567    0.01111    0.00294
  7 Pd   -0.01505    0.00783    0.00418
  8 Pd    0.00154    0.00755   -0.01120
  9 Pd   -0.00189   -0.00793    0.01064
 10 Pd   -0.01513    0.00211   -0.02531
 11 Pd   -0.01142   -0.00836   -0.01979
 12 Pd    0.00018    0.01116   -0.00845
 13 Pd    0.00821    0.00456   -0.03340
 14 Pd    0.01360    0.00132   -0.02680
 15 Pd   -0.00659   -0.00328   -0.03248
 16 Pd   -0.00330    0.01699    0.01398
 17 Pd    0.01631    0.00101   -0.00546
 18 Pd   -0.00604    0.00724   -0.04224
 19 Au   -0.01190    0.00562    0.01015
 20 Pd    0.00509   -0.00031   -0.00163
 21 Au   -0.00040   -0.01062    0.01005
 22 Pd   -0.02576    0.01816    0.02919
 23 Pd   -0.01954    0.01103   -0.00175
 24 Pd   -0.01052   -0.01371   -0.00251
 25 Pd    0.01962    0.01059   -0.01828
 26 Pd    0.00323   -0.00262   -0.03477
 27 Pd   -0.00419    0.01522   -0.00269
 28 Pd   -0.01609   -0.01151    0.00773
 29 Pd   -0.01318   -0.01244   -0.00439
 30 Pd    0.00231   -0.00221   -0.00812
 31 Au    0.00519   -0.00464   -0.04731
 32 Pd    0.01372   -0.01727   -0.00357
 33 Pd    0.00495    0.00126   -0.03069
 34 Pd    0.00540   -0.00139    0.04625
 35 Pd    0.00571   -0.00259    0.02228
 36 Pd    0.00731   -0.01940   -0.00774
 37 Au    0.00477    0.00246    0.01289
 38 Pd    0.00993   -0.01795    0.01394
 39 Pd   -0.00901   -0.01121    0.00381
 40 Pd   -0.00557    0.01826    0.00681
 41 Pd   -0.01537   -0.00988    0.00762
 42 Pd    0.01050    0.01224    0.00446
 43 Pd    0.02343   -0.02270   -0.00800
 44 Pd   -0.00951    0.00242    0.02060
 45 Pd   -0.01342   -0.00741    0.00384
 46 Au   -0.00377   -0.00309   -0.02798
 47 Pd    0.00390    0.01143    0.02481
 48 Au    0.00765    0.00420    0.03519
 49 Pd   -0.00342    0.00884   -0.02500
 50 Pd   -0.00696   -0.00164    0.01763
 51 Pd    0.01267    0.00712    0.04008
 52 Pd    0.00236   -0.00962    0.02716
 53 Au    0.03947    0.00330    0.01825
 54 Pd    0.01244    0.01892   -0.00056
 55 Au   -0.00172    0.00867    0.02614
 56 Pd   -0.01314    0.00155   -0.00262
 57 Pd   -0.01874    0.00767    0.01081
 58 Pd    0.01760   -0.01121    0.01677
 59 Pd    0.00768   -0.00091    0.00885
 60 Au    0.00744   -0.00478   -0.00116
 61 Pd    0.01105   -0.00724    0.02409
 62 Au    0.00203    0.00501   -0.00193
 63 Au   -0.01224   -0.00841   -0.00952

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.560    60.559   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    289.637   289.637   1.0% |
Hamiltonian:                                36.541     0.124   0.0% |
 Atomic:                                    10.891     8.775   0.0% |
  XC Correction:                             2.116     2.116   0.0% |
 Calculate atomic Hamiltonians:             18.768    18.768   0.1% |
 Communicate:                                0.159     0.159   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.100     0.100   0.0% |
 XC 3D grid:                                 6.498     6.498   0.0% |
LCAO initialization:                       262.392     0.419   0.0% |
 LCAO eigensolver:                          11.387     0.003   0.0% |
  Calculate projections:                     0.232     0.232   0.0% |
  DenseAtomicCorrection:                     0.195     0.195   0.0% |
  Distribute overlap matrix:                 0.174     0.174   0.0% |
  Orbital Layouts:                           1.531     1.531   0.0% |
  Potential matrix:                          9.178     9.178   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             247.635   247.635   0.8% |
 Set positions (LCAO WFS):                   2.951     0.669   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.659     1.659   0.0% |
  ST tci:                                    0.505     0.505   0.0% |
  mktci:                                     0.114     0.114   0.0% |
PWDescriptor:                                1.014     1.014   0.0% |
Redistribute:                                0.068     0.068   0.0% |
SCF-cycle:                               29182.676  1870.313   6.2% |-|
 Davidson:                               24849.571  5783.766  19.3% |-------|
  Apply H:                                1640.841  1612.898   5.4% |-|
   HMM T:                                   27.943    27.943   0.1% |
  Subspace diag:                          3863.252     0.044   0.0% |
   calc_h_matrix:                         2444.045   811.053   2.7% ||
    Apply H:                              1632.992  1603.913   5.4% |-|
     HMM T:                                 29.079    29.079   0.1% |
   diagonalize:                             76.967    76.967   0.3% |
   rotate_psi:                            1342.195  1342.195   4.5% |-|
  calc. matrices:                         8576.715  5351.339  17.9% |------|
   Apply H:                               3225.375  3169.865  10.6% |---|
    HMM T:                                  55.511    55.511   0.2% |
  diagonalize:                            2223.155  2223.155   7.4% |--|
  rotate_psi:                             2761.841  2761.841   9.2% |---|
 Density:                                 1530.018     0.008   0.0% |
  Atomic density matrices:                   7.920     7.920   0.0% |
  Mix:                                     561.231   561.231   1.9% ||
  Multipole moments:                         0.225     0.225   0.0% |
  Pseudo density:                          960.633   960.625   3.2% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              836.804     3.292   0.0% |
  Atomic:                                  166.622   110.676   0.4% |
   XC Correction:                           55.946    55.946   0.2% |
  Calculate atomic Hamiltonians:           494.250   494.250   1.7% ||
  Communicate:                               2.728     2.728   0.0% |
  Poisson:                                   2.056     2.056   0.0% |
  XC 3D grid:                              167.857   167.857   0.6% |
 Orthonormalize:                            95.971     0.003   0.0% |
  calc_s_matrix:                            15.732    15.732   0.1% |
  inverse-cholesky:                          1.160     1.160   0.0% |
  projections:                              52.545    52.545   0.2% |
  rotate_psi_s:                             26.530    26.530   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     107.115   107.115   0.4% |
-------------------------------------------------------------------
Total:                                             29940.006 100.0%

Memory usage: 2.07 GiB
Date: Wed Mar 29 16:06:34 2023
