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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 18:24:20 2023
Arch:   x86_64
Pid:    96960
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: -13335619.218556

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.37 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 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: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    PPd    PPd    Pd     Pd       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Pd     Au                 
                          Pd     Pd     Au     Pd           
               Pd    APd    PAu    PAu    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Au    PAu    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Au     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 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    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 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 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 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 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 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 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 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 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 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 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:32:27  -240.636406
iter:   2 18:35:02  -223.693169  -1.33  -1.20
iter:   3 18:37:34  -208.017663  -1.26  -1.27
iter:   4 18:40:00  -204.949612  -0.68  -1.37
iter:   5 18:42:28  -198.380941  -1.48  -1.64
iter:   6 18:44:51  -190.144285  -2.10  -1.74
iter:   7 18:47:21  -188.139162  -2.32  -1.84
iter:   8 18:49:54  -187.342240  -2.47  -1.90
iter:   9 18:52:25  -186.501123  -2.33  -1.98
iter:  10 18:54:57  -186.208447  -2.72  -2.10
iter:  11 18:57:27  -186.086683c -3.08  -2.18
iter:  12 18:59:58  -185.854247c -3.20  -2.24
iter:  13 19:02:27  -185.572611  -2.83  -2.33
iter:  14 19:04:46  -185.573305c -3.41  -2.51
iter:  15 19:07:01  -185.540802c -3.96  -2.58
iter:  16 19:09:21  -185.535044c -4.11  -2.63
iter:  17 19:11:43  -185.532972c -4.00  -2.66
iter:  18 19:14:02  -185.496988c -4.09  -2.73
iter:  19 19:16:23  -185.480610c -4.42  -2.90
iter:  20 19:18:41  -185.477621c -4.88  -3.06
iter:  21 19:21:01  -185.481350c -4.76  -3.14
iter:  22 19:23:19  -185.477131c -4.73  -3.13
iter:  23 19:25:37  -185.470666c -4.95  -3.24
iter:  24 19:27:40  -185.469795c -5.47  -3.43
iter:  25 19:29:44  -185.469044c -6.03  -3.51
iter:  26 19:31:48  -185.469067c -6.06  -3.55
iter:  27 19:33:46  -185.469534c -5.86  -3.59
iter:  28 19:36:01  -185.469436c -6.01  -3.61
iter:  29 19:38:26  -185.469275c -6.38  -3.64
iter:  30 19:40:49  -185.469511c -6.61  -3.70
iter:  31 19:43:15  -185.469359c -6.46  -3.75
iter:  32 19:45:39  -185.469546c -6.49  -3.80
iter:  33 19:48:06  -185.469611c -6.75  -3.94
iter:  34 19:50:31  -185.469545c -6.91  -4.01c
iter:  35 19:52:55  -185.469515c -6.97  -4.05c
iter:  36 19:55:21  -185.469443c -6.66  -4.10c
iter:  37 19:57:48  -185.469296c -7.02  -4.23c
iter:  38 20:00:13  -185.469260c -7.34  -4.34c
iter:  39 20:02:40  -185.469237c -7.85c -4.43c

Converged after 39 iterations.

Dipole moment: (-31.041976, -2.755543, -0.008751) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -312.560746
Potential:      +36.635423
External:        +0.000000
XC:             +96.952702
Entropy (-ST):   -3.607358
Local:           -4.692938
--------------------------
Free energy:   -187.272916
Extrapolated:  -185.469237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45161    1.41116
  0   481     -0.43190    1.32612
  0   482     -0.41944    1.26934
  0   483     -0.40436    1.19809

  1   480     -0.39101    1.13320
  1   481     -0.37028    1.03036
  1   482     -0.36073    0.98261
  1   483     -0.34833    0.92080


Fermi level: -0.36421

No gap

Forces in eV/Ang:
  0 Pd   -0.00697   -0.09547   -0.17227
  1 Pd   -0.10120    0.06569   -0.08635
  2 Pd   -0.13210   -0.07677   -0.21794
  3 Au   -0.08796    0.17485   -0.46532
  4 Pd    0.09439    0.20393    0.06381
  5 Pd    0.03978    0.02492    0.17671
  6 Pd    0.05066    0.08633    0.19462
  7 Au    0.10175    0.18616    0.02095
  8 Pd    0.04736    0.03157   -0.04952
  9 Pd   -0.04650    0.15980   -0.07996
 10 Au   -0.23224    0.00880   -0.00616
 11 Pd   -0.18056    0.30988   -0.05959
 12 Pd   -0.15692   -0.06618    0.06674
 13 Pd   -0.01701    0.08775    0.16626
 14 Pd    0.01313    0.02359   -0.10683
 15 Pd    0.07271    0.05742    0.03905
 16 Pd    0.02126    0.06505   -0.02861
 17 Pd    0.03959   -0.00393    0.08448
 18 Pd    0.06758    0.15044    0.09265
 19 Pd   -0.08106   -0.06287   -0.04311
 20 Au    0.09395   -0.21017    0.01421
 21 Pd   -0.10970   -0.13190    0.03924
 22 Pd   -0.17760   -0.32245    0.07017
 23 Pd    0.17429    0.02706    0.09863
 24 Pd   -0.02553   -0.04452   -0.08215
 25 Pd    0.02517   -0.13160    0.06184
 26 Pd   -0.20277   -0.02074   -0.06646
 27 Pd    0.01381   -0.00632   -0.03304
 28 Pd    0.05728    0.02175    0.05886
 29 Au   -0.01697    0.03377    0.42765
 30 Pd    0.10915   -0.02156   -0.02182
 31 Pd   -0.07466   -0.13727   -0.07036
 32 Au    0.11219   -0.16388   -0.46623
 33 Pd    0.18788    0.13040    0.05215
 34 Pd    0.07017   -0.06017   -0.04675
 35 Pd   -0.02869    0.10978   -0.03133
 36 Pd    0.00515    0.13982   -0.12304
 37 Au   -0.12151   -0.08756   -0.22669
 38 Pd   -0.14111    0.22479   -0.25803
 39 Pd   -0.02995   -0.05250   -0.08122
 40 Au   -0.01675   -0.11733    0.18614
 41 Au    0.07264    0.18680    0.00564
 42 Pd    0.12763    0.02335   -0.03841
 43 Pd    0.17007    0.05668   -0.03878
 44 Pd    0.06807    0.11845   -0.10125
 45 Au    0.11786    0.15187    0.45191
 46 Pd    0.08202    0.04266    0.06131
 47 Pd   -0.13496    0.07085    0.19614
 48 Pd   -0.00478   -0.01831    0.09495
 49 Pd   -0.01737   -0.13014   -0.06196
 50 Pd   -0.08120   -0.04970   -0.02026
 51 Pd    0.06538   -0.01744   -0.03363
 52 Pd    0.00784   -0.03781    0.05286
 53 Au    0.01470    0.01281   -0.03612
 54 Pd    0.09839   -0.00017    0.18837
 55 Pd   -0.08205   -0.06703   -0.09361
 56 Pd    0.13757    0.10731   -0.03360
 57 Pd    0.01778   -0.28452   -0.06158
 58 Pd    0.07733    0.04703    0.06854
 59 Pd   -0.04810   -0.33299   -0.03906
 60 Au   -0.09000   -0.17176    0.45210
 61 Pd   -0.05767   -0.11655   -0.09036
 62 Pd   -0.11990   -0.10560    0.06502
 63 Pd    0.15633    0.00429   -0.09821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701575   -0.009547    9.982773    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110916    2.463941    9.991365    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.526591   -0.007677    9.978206    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949769    2.474857    9.953468    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386769    3.296890   12.323214    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962543    0.821616   12.334504    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544867    3.285129   12.336294    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131211    0.837740   12.318927    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544536    1.641405   14.628713    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953915    4.111600   14.625670    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.354105    1.639128   14.633049    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778038    4.126609   14.627706    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.199166    4.908126   16.957171    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794393    2.466147   16.967123    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378642    4.917104   16.939815    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965836    2.463115   16.954403    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541927    4.921250    9.997139    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962524    7.371723   10.008448    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384088    4.929788   10.009265    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787988    7.365829    9.995689    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.224253    8.170223   12.318254    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785123    5.720678   12.320757    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.359570    8.158996   12.323849    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975994    5.736574   12.326696    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374777    6.548540   14.625450    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798611    8.997204   14.639849    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.194581    6.550918   14.627019    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635003    9.009732   14.630361    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383057    0.002175   16.956384    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.631926    7.375493   16.993262    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550715   -0.002156   16.948316    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788628    7.358389   16.943462    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.388548   -0.016388    9.953377    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.814882    2.470412   10.005215    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871760   -0.006017    9.995325    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280639    2.468350    9.996867    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702786    3.290478   12.304528    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.271356    0.810368   12.294164    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200747    3.298975   12.291029    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793099    0.813874   12.308710    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213183    1.626515   14.652279    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.640886    4.114300   14.634229    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715035    1.640583   14.629824    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.138044    4.101288   14.629787    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546608    4.926589   16.940372    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.132822    2.472559   16.995688    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710474    4.919010   16.956629    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270012    2.464457   16.970112    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214380    4.912913   10.009495    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631886    7.359102    9.993804    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.694151    4.909775    9.997974    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127574    7.370372    9.996637    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540585    8.187459   12.322118    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.122506    5.735149   12.313221    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062226    8.191223   12.335670    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625418    5.727165   12.307472    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.066144    6.563723   14.630305    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472929    8.981912   14.627507    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547534    6.557696   14.640520    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953755    8.977065   14.629759    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.693271   -0.017176   16.995707    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.952798    7.360461   16.941462    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.852753   -0.010560   16.957000    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136669    7.372545   16.940677    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:06:11  -191.748902  -1.74
iter:   2 20:08:37  -188.368969  -1.80  -1.96
iter:   3 20:11:03  -186.486083  -2.66  -2.22
iter:   4 20:13:30  -186.794323  -3.01  -2.34
iter:   5 20:15:58  -185.782796  -3.44  -2.26
iter:   6 20:18:21  -185.725833  -3.64  -2.72
iter:   7 20:20:43  -185.690233c -4.09  -2.79
iter:   8 20:22:58  -185.671703c -3.91  -2.93
iter:   9 20:25:19  -185.668047c -4.28  -3.06
iter:  10 20:27:44  -185.672580c -4.76  -3.18
iter:  11 20:29:51  -185.666614c -5.13  -3.13
iter:  12 20:32:09  -185.663424c -5.35  -3.23
iter:  13 20:34:32  -185.662161c -4.96  -3.34
iter:  14 20:36:55  -185.662063c -5.49  -3.46
iter:  15 20:39:20  -185.662062c -5.62  -3.55
iter:  16 20:41:42  -185.662813c -5.88  -3.60
iter:  17 20:44:05  -185.662654c -5.74  -3.52
iter:  18 20:46:28  -185.661377c -5.85  -3.56
iter:  19 20:48:53  -185.660862c -5.86  -3.78
iter:  20 20:51:11  -185.660910c -6.07  -3.92
iter:  21 20:53:36  -185.660774c -6.35  -4.01c
iter:  22 20:56:01  -185.661032c -6.30  -4.14c
iter:  23 20:58:26  -185.660923c -6.53  -3.97
iter:  24 21:00:50  -185.660821c -7.08  -4.17c
iter:  25 21:03:13  -185.660864c -7.27  -4.34c
iter:  26 21:05:35  -185.660918c -7.39  -4.41c
iter:  27 21:07:59  -185.660958c -7.49c -4.47c

Converged after 27 iterations.

Dipole moment: (-31.378091, -0.246318, -0.010719) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -320.428677
Potential:      +42.962138
External:        +0.000000
XC:             +98.343841
Entropy (-ST):   -3.605768
Local:           -4.735376
--------------------------
Free energy:   -187.463842
Extrapolated:  -185.660958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45399    1.40174
  0   481     -0.43790    1.33217
  0   482     -0.42127    1.25626
  0   483     -0.41077    1.20660

  1   480     -0.39469    1.12849
  1   481     -0.37646    1.03805
  1   482     -0.36600    0.98573
  1   483     -0.35399    0.92584


Fermi level: -0.36885

No gap

Forces in eV/Ang:
  0 Pd    0.02244   -0.05464   -0.05045
  1 Pd   -0.04514    0.03584   -0.03764
  2 Pd   -0.02562   -0.03238   -0.05138
  3 Au    0.00815    0.00773   -0.16299
  4 Pd   -0.03875   -0.00535   -0.05638
  5 Pd    0.05652    0.02197   -0.20030
  6 Pd    0.11700    0.06242   -0.03471
  7 Au   -0.01469   -0.07756   -0.06985
  8 Pd   -0.06467    0.03848    0.12093
  9 Pd   -0.01848    0.07365   -0.00435
 10 Au    0.07448    0.04298    0.04493
 11 Pd   -0.02162   -0.00161    0.00310
 12 Pd   -0.06180   -0.02000    0.01970
 13 Pd   -0.03890    0.04782    0.04855
 14 Pd   -0.02515    0.00538   -0.05433
 15 Pd    0.04059    0.06512    0.01763
 16 Pd    0.01544    0.04871    0.02424
 17 Pd    0.00150   -0.00848    0.04563
 18 Pd    0.02691    0.07197    0.04463
 19 Pd   -0.02869   -0.02771    0.00428
 20 Au   -0.03816   -0.00047   -0.07931
 21 Pd   -0.01689    0.01566   -0.01822
 22 Pd    0.03597   -0.03086    0.01309
 23 Pd   -0.02320   -0.01670    0.02950
 24 Pd   -0.03215   -0.00292   -0.00273
 25 Pd   -0.04906   -0.00344    0.03439
 26 Pd    0.00333    0.00908    0.06022
 27 Pd   -0.00916   -0.10027    0.08489
 28 Pd    0.05324    0.00916    0.00022
 29 Au    0.00045   -0.03202    0.17961
 30 Pd    0.02403    0.01754   -0.04573
 31 Pd   -0.04388   -0.08622   -0.04689
 32 Au   -0.02802   -0.01169   -0.20829
 33 Pd    0.01576    0.02478    0.01568
 34 Pd    0.02900   -0.04704   -0.07813
 35 Pd    0.00932    0.03717   -0.05908
 36 Pd   -0.04606    0.02869   -0.02606
 37 Au    0.01827    0.02058   -0.00254
 38 Pd   -0.01710    0.00819    0.06360
 39 Pd   -0.06197    0.00349   -0.03823
 40 Au   -0.02370    0.02283   -0.00167
 41 Au   -0.00900    0.00906    0.00989
 42 Pd    0.02175   -0.02675    0.11188
 43 Pd    0.05087    0.00968    0.05764
 44 Pd    0.05715    0.05231   -0.04517
 45 Au    0.01594    0.01062    0.21611
 46 Pd    0.03823    0.05319    0.00969
 47 Pd   -0.01604    0.01945    0.08161
 48 Pd   -0.01680    0.05139   -0.01692
 49 Pd    0.00894   -0.05837   -0.02395
 50 Pd   -0.02802    0.00051   -0.05016
 51 Pd    0.03433   -0.02851   -0.00131
 52 Pd   -0.02411   -0.05986   -0.00884
 53 Au    0.04485    0.02696   -0.04055
 54 Pd    0.02842    0.03033   -0.04201
 55 Pd   -0.00235   -0.00916   -0.01458
 56 Pd   -0.02892    0.02390    0.06631
 57 Pd    0.00504   -0.01995   -0.01383
 58 Pd    0.03679   -0.03986   -0.04268
 59 Pd    0.04612   -0.05130    0.02773
 60 Au   -0.04046   -0.00667    0.19514
 61 Pd   -0.00114   -0.07159   -0.01961
 62 Pd   -0.06044   -0.07033    0.03997
 63 Pd    0.04985   -0.00412   -0.02646

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704214   -0.018176    9.973158    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.103350    2.469661    9.985018    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520834   -0.013186    9.967583    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949054    2.479238    9.924192    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383824    3.300223   12.317490    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970313    0.824821   12.313189    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560332    3.294541   12.335813    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131386    0.831793   12.310697    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537465    1.646783   14.642701    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950718    4.123840   14.623565    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.358769    1.644617   14.638487    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771827    4.132479   14.626923    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188448    4.904355   16.960915    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789248    2.473780   16.976386    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.375788    4.918232   16.931003    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.972282    2.472295   16.957348    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544253    4.928549    9.999577    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963484    7.370597   10.015746    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.388740    4.941637   10.016600    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782851    7.361171    9.995374    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.221373    8.166048   12.308722    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.780885    5.720031   12.319272    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360540    8.148862   12.326842    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.976539    5.735038   12.332276    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370300    6.547308   14.623503    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793035    8.994201   14.645315    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.191022    6.551635   14.633167    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634140    8.997205   14.640213    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390765    0.003733   16.957564    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.631649    7.372193   17.023856    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.555826   -0.000409   16.942232    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781738    7.345036   16.936284    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.387280   -0.021044    9.918481    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.820512    2.476031   10.008177    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876721   -0.013014    9.984744    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281230    2.475097    9.988946    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697189    3.296766   12.298895    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.271236    0.811198   12.289409    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.195868    3.304390   12.293842    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784846    0.813277   12.302391    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.209924    1.627040   14.655718    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.641196    4.119080   14.635562    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720225    1.637732   14.642910    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.147668    4.103595   14.636157    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.555010    4.935379   16.932802    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.137102    2.476848   17.031271    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716810    4.926425   16.959029    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.265384    2.468251   16.984049    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212208    4.918911   10.009262    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632651    7.349333    9.989628    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689095    4.908864    9.991373    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133101    7.366503    9.995815    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537755    8.179314   12.322060    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128342    5.738735   12.307497    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.067668    8.194972   12.334164    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623519    5.724719   12.303835    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065261    6.568782   14.637850    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473900    8.973871   14.624590    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553598    6.553687   14.636583    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958517    8.964197   14.632423    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.686504   -0.021365   17.028700    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951527    7.349322   16.937266    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.842928   -0.021328   16.963217    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.145897    7.372119   16.935480    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:11:27  -188.112329  -2.20
iter:   2 21:13:50  -186.736375  -2.21  -2.16
iter:   3 21:16:15  -186.435569  -3.02  -2.42
iter:   4 21:18:37  -185.831823  -3.54  -2.36
iter:   5 21:21:04  -185.738144  -4.24  -2.71
iter:   6 21:23:29  -185.720507c -4.06  -2.97
iter:   7 21:25:52  -185.714678c -4.74  -3.09
iter:   8 21:28:18  -185.709420c -4.56  -3.18
iter:   9 21:30:41  -185.709811c -5.03  -3.34
iter:  10 21:33:07  -185.709171c -5.22  -3.38
iter:  11 21:35:32  -185.708342c -5.59  -3.44
iter:  12 21:37:56  -185.707349c -5.92  -3.49
iter:  13 21:40:22  -185.707009c -5.63  -3.59
iter:  14 21:42:45  -185.706894c -5.57  -3.68
iter:  15 21:45:05  -185.707135c -6.18  -3.79
iter:  16 21:47:31  -185.706857c -6.22  -3.83
iter:  17 21:49:54  -185.706883c -6.24  -3.84
iter:  18 21:52:17  -185.706595c -6.30  -3.87
iter:  19 21:54:40  -185.706379c -6.58  -4.05c
iter:  20 21:57:04  -185.706298c -6.70  -4.18c
iter:  21 21:59:26  -185.706436c -6.48  -4.33c
iter:  22 22:01:49  -185.706315c -7.28  -4.51c
iter:  23 22:04:12  -185.706370c -7.49c -4.51c

Converged after 23 iterations.

Dipole moment: (-30.348521, 1.184311, -0.013415) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -325.404590
Potential:      +47.059000
External:        +0.000000
XC:             +99.205665
Entropy (-ST):   -3.601803
Local:           -4.765544
--------------------------
Free energy:   -187.507272
Extrapolated:  -185.706370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45668    1.39785
  0   481     -0.44319    1.33957
  0   482     -0.42339    1.24927
  0   483     -0.41457    1.20749

  1   480     -0.39893    1.13155
  1   481     -0.38163    1.04581
  1   482     -0.37078    0.99158
  1   483     -0.35755    0.92558


Fermi level: -0.37246

No gap

Forces in eV/Ang:
  0 Pd    0.00601   -0.01500   -0.00943
  1 Pd    0.00763    0.00832    0.00404
  2 Pd    0.01261   -0.00379   -0.04021
  3 Au    0.00756   -0.00872   -0.08309
  4 Pd   -0.03434   -0.06203   -0.04839
  5 Pd   -0.00665    0.00109   -0.09629
  6 Pd    0.00720   -0.06510   -0.06602
  7 Au    0.00764    0.00954    0.00209
  8 Pd   -0.00266   -0.00190    0.01194
  9 Pd    0.02512   -0.05754    0.00278
 10 Au   -0.02304   -0.01294   -0.03176
 11 Pd    0.02931   -0.05405   -0.00159
 12 Pd    0.01022   -0.00967    0.01387
 13 Pd    0.00090    0.00633    0.02594
 14 Pd   -0.01632   -0.01469    0.01046
 15 Pd    0.00566    0.03291    0.01623
 16 Pd    0.01931   -0.00203   -0.00957
 17 Pd   -0.00591    0.00031    0.00918
 18 Pd   -0.01632   -0.00405   -0.00665
 19 Pd    0.00405    0.01359   -0.02822
 20 Au    0.02054    0.05141    0.00262
 21 Pd    0.03389    0.02680    0.02444
 22 Pd    0.02855    0.07081   -0.00126
 23 Pd   -0.02283   -0.00304   -0.01555
 24 Pd    0.02198    0.00731   -0.00658
 25 Pd   -0.02847    0.04294    0.02013
 26 Pd    0.04758    0.01816    0.03537
 27 Pd   -0.01930   -0.00527    0.00189
 28 Pd    0.00969   -0.00291   -0.00443
 29 Au   -0.00515   -0.02258    0.09629
 30 Pd   -0.01496    0.00353   -0.01017
 31 Pd   -0.01014   -0.00204   -0.00095
 32 Au   -0.01713    0.00702   -0.10722
 33 Pd   -0.02274   -0.01957   -0.00011
 34 Pd    0.00077   -0.00516   -0.02768
 35 Pd   -0.00635   -0.01188   -0.02727
 36 Pd    0.02790   -0.03526    0.04455
 37 Au    0.00929    0.00780    0.03806
 38 Pd    0.00733   -0.05053    0.07939
 39 Pd   -0.00366    0.00004   -0.05041
 40 Au    0.04043   -0.00218    0.00463
 41 Au    0.01092   -0.04521    0.04479
 42 Pd   -0.01888   -0.01319    0.10342
 43 Pd   -0.05019   -0.02946    0.03182
 44 Pd    0.00368   -0.01375    0.02633
 45 Au   -0.02236   -0.00344    0.11351
 46 Pd    0.00691    0.00933    0.00377
 47 Pd    0.00979   -0.00281    0.01545
 48 Pd   -0.01215    0.02333   -0.03573
 49 Pd    0.02128    0.00322   -0.01940
 50 Pd    0.01024    0.02053   -0.04250
 51 Pd   -0.00887    0.00155   -0.03000
 52 Pd    0.02021    0.04854   -0.01275
 53 Au   -0.05918   -0.03300    0.02497
 54 Pd   -0.05053    0.02837   -0.08151
 55 Pd    0.03032    0.03526    0.03505
 56 Pd   -0.04218   -0.02561    0.02848
 57 Pd    0.01442    0.06449   -0.01675
 58 Pd   -0.03872   -0.00802   -0.05426
 59 Pd    0.02499    0.09391    0.04003
 60 Au   -0.01135    0.01747    0.08218
 61 Pd    0.02336    0.00470    0.03280
 62 Pd    0.00490    0.00013    0.00356
 63 Pd   -0.00728   -0.01159    0.01020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705616   -0.023012    9.968194    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101502    2.472687    9.983171    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519869   -0.015684    9.958304    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949163    2.480592    9.902911    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379519    3.295047   12.310514    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971911    0.826003   12.296935    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565786    3.289844   12.329046    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133063    0.832607   12.308842    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535535    1.648244   14.647630    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952559    4.121339   14.622772    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.355652    1.644615   14.636092    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772421    4.129695   14.626104    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.185664    4.901695   16.964079    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787831    2.477242   16.983208    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.373124    4.916928   16.929116    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.975234    2.479185   16.960387    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547372    4.930752    9.998889    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963306    7.370299   10.019438    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.388508    4.945433   10.018445    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.781373    7.361104    9.991576    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.223718    8.169667   12.306528    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783063    5.722182   12.322093    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363029    8.152418   12.327995    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975135    5.734438   12.332606    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371556    6.547546   14.621606    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788241    8.997659   14.649673    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.194398    6.553884   14.638667    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631666    8.993095   14.642910    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.394443    0.003959   16.957760    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.630834    7.368793   17.046832    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556170    0.000347   16.939186    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778110    7.340184   16.933718    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.385638   -0.022605    9.892738    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.820604    2.476105   10.009335    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878658   -0.015969    9.978178    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280426    2.476268    9.983264    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699066    3.295191   12.301888    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.271486    0.811762   12.291141    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.194442    3.301319   12.302425    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781938    0.812755   12.294004    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213805    1.626108   14.658508    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.643104    4.116215   14.641382    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720246    1.635518   14.658732    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.145411    4.101056   14.641480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.558225    4.936942   16.933213    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.136386    2.478656   17.057865    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719947    4.929878   16.960566    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.264367    2.469440   16.991089    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210112    4.923247   10.005535    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635314    7.346147    9.985710    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688387    4.910753    9.984287    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133994    7.365511    9.991730    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539479    8.182692   12.320868    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.122885    5.735815   12.308699    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063729    8.199427   12.325199    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626098    5.727850   12.306429    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060871    6.567813   14.643126    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.476033    8.977498   14.621341    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.551112    6.551945   14.629419    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962510    8.969725   14.637723    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.682656   -0.021588   17.050798    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953605    7.346036   16.939458    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.840001   -0.024991   16.965799    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.148625    7.370631   16.934612    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:07:40  -186.176881  -2.80
iter:   2 22:10:04  -187.444832  -2.80  -2.48
iter:   3 22:12:26  -186.148010  -3.05  -2.22
iter:   4 22:14:49  -185.740319  -3.98  -2.51
iter:   5 22:17:13  -185.735570c -4.61  -3.19
iter:   6 22:19:35  -185.732692c -4.93  -3.26
iter:   7 22:21:57  -185.729627c -5.07  -3.39
iter:   8 22:24:18  -185.729001c -5.30  -3.53
iter:   9 22:26:42  -185.728750c -5.82  -3.66
iter:  10 22:29:06  -185.728313c -5.75  -3.76
iter:  11 22:31:29  -185.728481c -5.91  -3.90
iter:  12 22:33:54  -185.728205c -6.49  -4.05c
iter:  13 22:36:11  -185.728390c -6.59  -4.05c
iter:  14 22:38:15  -185.727936c -6.49  -4.08c
iter:  15 22:40:38  -185.727933c -6.73  -4.34c
iter:  16 22:43:02  -185.727852c -7.12  -4.45c
iter:  17 22:45:25  -185.727885c -7.45c -4.53c

Converged after 17 iterations.

Dipole moment: (-30.032060, 2.201929, -0.013457) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -329.880316
Potential:      +50.747367
External:        +0.000000
XC:             +99.958772
Entropy (-ST):   -3.596400
Local:           -4.755507
--------------------------
Free energy:   -187.526085
Extrapolated:  -185.727885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46080    1.40051
  0   481     -0.44684    1.34033
  0   482     -0.42656    1.24779
  0   483     -0.41780    1.20625

  1   480     -0.40253    1.13214
  1   481     -0.38539    1.04714
  1   482     -0.37405    0.99048
  1   483     -0.36050    0.92289


Fermi level: -0.37595

No gap

Forces in eV/Ang:
  0 Pd   -0.00484    0.01772    0.00913
  1 Pd    0.01327   -0.00643    0.00302
  2 Pd    0.01254    0.00899   -0.03046
  3 Au    0.00420   -0.01481   -0.05049
  4 Pd   -0.00565   -0.02412   -0.03058
  5 Pd   -0.01394   -0.01136   -0.04241
  6 Pd   -0.02931   -0.03722   -0.03342
  7 Au   -0.00573    0.01374    0.02374
  8 Pd   -0.00455   -0.00446   -0.01000
  9 Pd    0.00141   -0.04219   -0.01839
 10 Au   -0.00395   -0.03829   -0.03658
 11 Pd    0.02564   -0.04403    0.00154
 12 Pd    0.02548    0.00398    0.01487
 13 Pd    0.01085   -0.02369   -0.00565
 14 Pd    0.00605   -0.00523    0.02080
 15 Pd   -0.01677   -0.01272    0.00877
 16 Pd   -0.00328   -0.00864   -0.00757
 17 Pd   -0.00605    0.00539   -0.01105
 18 Pd   -0.01159   -0.02365   -0.01533
 19 Pd    0.01994    0.01640   -0.01472
 20 Au   -0.00385    0.03634    0.01287
 21 Pd    0.03127    0.01262    0.00981
 22 Pd    0.02198    0.05531   -0.00227
 23 Pd   -0.01722    0.00249   -0.00924
 24 Pd    0.00530    0.00704   -0.00944
 25 Pd   -0.00235    0.03262    0.00814
 26 Pd    0.03709    0.01074    0.02079
 27 Pd    0.00136    0.01839   -0.01087
 28 Pd   -0.01854   -0.00818   -0.01257
 29 Au   -0.00498    0.00550    0.03242
 30 Pd   -0.01590   -0.00093    0.01231
 31 Pd    0.00963    0.02862    0.01844
 32 Au    0.00028    0.01319   -0.05485
 33 Pd   -0.01371   -0.01491   -0.01527
 34 Pd   -0.00529    0.01284   -0.00955
 35 Pd   -0.00816   -0.01519    0.01436
 36 Pd    0.00790   -0.03717    0.03108
 37 Au    0.02135    0.01820    0.00825
 38 Pd    0.02507   -0.01771    0.01115
 39 Pd    0.00922   -0.01133   -0.03239
 40 Au   -0.01342   -0.00335    0.01514
 41 Au   -0.00180   -0.02657    0.02238
 42 Pd    0.01280   -0.00484    0.06204
 43 Pd   -0.01702   -0.04511    0.01623
 44 Pd   -0.01925   -0.02133    0.02205
 45 Au   -0.00941   -0.00925    0.04290
 46 Pd   -0.00618   -0.01236    0.02465
 47 Pd    0.00991   -0.00963    0.02578
 48 Pd   -0.00251   -0.01070    0.00483
 49 Pd    0.00414    0.02028   -0.01724
 50 Pd    0.01551    0.00574   -0.00841
 51 Pd   -0.00832    0.00302   -0.01353
 52 Pd   -0.00507    0.02250   -0.00705
 53 Au   -0.02691   -0.00963    0.00457
 54 Pd   -0.00739    0.01470   -0.04388
 55 Pd    0.00208   -0.00137    0.02111
 56 Pd   -0.01941    0.01587    0.00648
 57 Pd   -0.01195    0.03481   -0.02674
 58 Pd   -0.02130    0.01649   -0.01560
 59 Pd    0.00500    0.04719    0.03771
 60 Au    0.00839    0.01263    0.03992
 61 Pd    0.00706    0.02394    0.01126
 62 Pd    0.02196    0.02087    0.00533
 63 Pd   -0.01677   -0.00240    0.00361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705644   -0.023105    9.966409    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101695    2.473540    9.981971    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520416   -0.015976    9.948842    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949570    2.479663    9.883556    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377156    3.290731   12.302990    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971456    0.825094   12.282746    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565210    3.284324   12.322208    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132852    0.834426   12.310815    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533265    1.648852   14.649521    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952699    4.116233   14.619171    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.354443    1.639465   14.630509    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775296    4.123514   14.625881    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.186916    4.900863   16.968015    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788305    2.475842   16.985989    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.372914    4.915966   16.930276    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974565    2.480647   16.963149    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548128    4.931275    9.997833    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962532    7.370880   10.020032    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387480    4.944914   10.017874    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.783139    7.362815    9.988071    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.223493    8.175330   12.306478    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787713    5.724407   12.324264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366987    8.159897   12.328564    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972458    5.734475   12.332311    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371987    6.548441   14.619129    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785714    9.003029   14.653143    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200221    6.556272   14.644302    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631084    8.992871   14.643429    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393866    0.003021   16.956134    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.629746    7.368264   17.063947    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.554777    0.000644   16.939282    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777392    7.340982   16.934646    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.385245   -0.022010    9.870574    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.819720    2.474913   10.007817    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879277   -0.015983    9.973100    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.278954    2.475473    9.982643    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699964    3.290159   12.306490    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.274661    0.814744   12.291735    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196953    3.298965   12.306503    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781229    0.810630   12.285426    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.212225    1.625176   14.662568    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.643540    4.112349   14.646742    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.723329    1.633740   14.674869    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143945    4.093720   14.646437    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.557537    4.935627   16.935415    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.135607    2.478671   17.078463    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720999    4.930137   16.965369    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.264655    2.468988   16.999669    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208785    4.923671   10.005408    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636792    7.346670    9.981132    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689681    4.911942    9.979920    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133926    7.365070    9.988272    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538731    8.185821   12.319522    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118078    5.734076   12.308784    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062517    8.203565   12.315932    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626683    5.727990   12.309719    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056724    6.571045   14.646730    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474931    8.982172   14.615650    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548169    6.553521   14.624490    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965059    8.976024   14.645473    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.681673   -0.020652   17.069272    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954981    7.346918   16.941005    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.840871   -0.024618   16.968457    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.148494    7.369782   16.933933    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:48:48  -186.129405  -2.86
iter:   2 22:51:09  -186.614156  -2.90  -2.52
iter:   3 22:53:30  -186.321303  -3.18  -2.38
iter:   4 22:55:51  -185.749636  -3.93  -2.42
iter:   5 22:58:09  -185.746672  -4.80  -3.22
iter:   6 23:00:31  -185.742841c -4.95  -3.32
iter:   7 23:02:53  -185.740658c -5.04  -3.43
iter:   8 23:05:15  -185.740504c -5.45  -3.60
iter:   9 23:07:36  -185.740222c -6.01  -3.67
iter:  10 23:09:57  -185.740347c -5.89  -3.74
iter:  11 23:12:18  -185.740794c -5.88  -3.72
iter:  12 23:14:40  -185.739887c -6.26  -3.79
iter:  13 23:16:56  -185.739654c -6.66  -4.05c
iter:  14 23:19:10  -185.739685c -7.01  -4.10c
iter:  15 23:21:30  -185.739585c -6.94  -4.17c
iter:  16 23:23:52  -185.739464c -6.96  -4.18c
iter:  17 23:26:14  -185.739529c -7.03  -4.28c
iter:  18 23:28:34  -185.739428c -7.18  -4.26c
iter:  19 23:30:54  -185.739423c -7.51c -4.44c

Converged after 19 iterations.

Dipole moment: (-29.352499, 2.481949, -0.013935) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -334.333385
Potential:      +54.513886
External:        +0.000000
XC:            +100.642147
Entropy (-ST):   -3.592285
Local:           -4.765928
--------------------------
Free energy:   -187.535565
Extrapolated:  -185.739423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46290    1.40507
  0   481     -0.44786    1.34036
  0   482     -0.42748    1.24736
  0   483     -0.41873    1.20588

  1   480     -0.40320    1.13048
  1   481     -0.38622    1.04628
  1   482     -0.37470    0.98872
  1   483     -0.36119    0.92130


Fermi level: -0.37696

No gap

Forces in eV/Ang:
  0 Pd   -0.00132    0.01878    0.01136
  1 Pd    0.00701   -0.00683    0.00269
  2 Pd    0.00357    0.01388   -0.01561
  3 Au   -0.00045   -0.00311   -0.00832
  4 Pd    0.00166    0.00073   -0.02409
  5 Pd   -0.00466    0.00083   -0.04736
  6 Pd   -0.01128   -0.01052   -0.02710
  7 Au    0.00431    0.00943    0.00707
  8 Pd    0.01327   -0.00204    0.00639
  9 Pd    0.00607   -0.01496   -0.01441
 10 Au   -0.02142   -0.00421   -0.02514
 11 Pd   -0.00689   -0.00404    0.00060
 12 Pd    0.00949    0.01127    0.00636
 13 Pd   -0.00959   -0.01799   -0.01524
 14 Pd    0.00771    0.00003   -0.00948
 15 Pd   -0.00724   -0.01959   -0.01846
 16 Pd   -0.00086   -0.01168   -0.00022
 17 Pd    0.00738    0.00149    0.00094
 18 Pd   -0.00376   -0.01084    0.00085
 19 Pd    0.01092    0.00062    0.00523
 20 Au    0.00381   -0.00432    0.00628
 21 Pd    0.00199    0.00322    0.00913
 22 Pd   -0.00743    0.00810    0.00230
 23 Pd    0.00719    0.00726   -0.00392
 24 Pd    0.00728   -0.00979   -0.00527
 25 Pd    0.00421    0.00268    0.02902
 26 Pd    0.00704    0.00411    0.01881
 27 Pd   -0.00691    0.01081   -0.00512
 28 Pd   -0.01744   -0.00806   -0.01616
 29 Au    0.00084    0.01447   -0.01616
 30 Pd   -0.01042   -0.00026    0.01385
 31 Pd    0.00603    0.01940    0.00655
 32 Au    0.00991    0.00833   -0.00781
 33 Pd   -0.00670   -0.00275   -0.01624
 34 Pd   -0.00405    0.01177    0.00136
 35 Pd   -0.00118    0.00275    0.01656
 36 Pd    0.00097   -0.00027    0.02036
 37 Au   -0.01049   -0.00246    0.02747
 38 Pd    0.00590   -0.00509   -0.00644
 39 Pd    0.01290   -0.00221   -0.04223
 40 Au    0.00290   -0.00552   -0.00863
 41 Au    0.00605   -0.00332    0.01198
 42 Pd   -0.00243   -0.00309    0.05915
 43 Pd   -0.00228   -0.00948    0.01742
 44 Pd   -0.00739   -0.00931   -0.00811
 45 Au    0.00616   -0.00799   -0.00452
 46 Pd   -0.00449   -0.00671    0.01551
 47 Pd    0.00708   -0.00703    0.02765
 48 Pd    0.00343   -0.01232    0.02357
 49 Pd   -0.00499    0.00968    0.00073
 50 Pd   -0.00067   -0.00795    0.01365
 51 Pd   -0.00606    0.00635   -0.00662
 52 Pd    0.01407    0.01250   -0.00371
 53 Au   -0.00768   -0.00886    0.01533
 54 Pd   -0.00993    0.00516   -0.03978
 55 Pd   -0.00595    0.00034    0.00884
 56 Pd   -0.00330    0.00333    0.00655
 57 Pd   -0.00437   -0.00227   -0.01182
 58 Pd   -0.00709    0.00226    0.00847
 59 Pd   -0.00151    0.01885    0.01856
 60 Au    0.01903   -0.00023    0.00752
 61 Pd   -0.00107    0.00576   -0.01132
 62 Pd    0.00684    0.00565    0.00859
 63 Pd   -0.01087    0.00519   -0.01376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705693   -0.021186    9.966487    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102311    2.473400    9.981437    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520825   -0.014521    9.941404    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949642    2.479147    9.871276    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375944    3.288781   12.295543    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971055    0.825081   12.267720    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.564446    3.280515   12.314855    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133559    0.836395   12.312157    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533817    1.649157   14.652237    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953665    4.112261   14.615420    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.350716    1.636964   14.624561    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775242    4.120424   14.625766    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188112    4.901774   16.970999    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786759    2.473265   16.985898    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.373608    4.915512   16.928824    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.973765    2.479369   16.961975    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548682    4.930284    9.997406    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963323    7.371264   10.021047    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.386689    4.943956   10.018240    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785109    7.363400    9.987050    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.224051    8.177139   12.306789    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789912    5.725936   12.326676    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367761    8.164002   12.329366    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972330    5.735439   12.331890    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373146    6.547342   14.617086    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784648    9.005784   14.659422    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203763    6.558075   14.650090    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629586    8.993481   14.643534    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391725    0.001544   16.953177    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.629338    7.369734   17.071924    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552937    0.000864   16.940826    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777369    7.343153   16.935456    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.386350   -0.020896    9.856595    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.818642    2.474277   10.005050    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879321   -0.014822    9.970198    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.278130    2.475943    9.983984    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700402    3.288196   12.311366    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.274436    0.815682   12.295920    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.198505    3.297239   12.308066    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.782224    0.809358   12.274732    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.212197    1.623915   14.663380    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.644788    4.110250   14.651253    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.724474    1.632250   14.692053    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143236    4.089204   14.651742    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.556811    4.934241   16.934842    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.136318    2.477861   17.090097    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.721318    4.929875   16.969850    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.265512    2.468043   17.008447    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208470    4.922667   10.008481    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636930    7.347602    9.978839    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689834    4.911387    9.979232    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133327    7.365567    9.985493    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540512    8.188881   12.318326    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.114755    5.731966   12.310921    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060465    8.206561   12.305494    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626188    5.728257   12.312425    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054137    6.572999   14.649934    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474067    8.983706   14.611177    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545972    6.554186   14.622928    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966424    8.981269   14.651936    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.683426   -0.020515   17.081297    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955510    7.347361   16.939990    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.841552   -0.024416   16.971295    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.147489    7.370046   16.931341    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:34:20  -185.985181  -3.01
iter:   2 23:36:39  -185.960248  -3.17  -2.62
iter:   3 23:39:00  -186.050850c -3.62  -2.71
iter:   4 23:41:22  -185.751999c -4.13  -2.55
iter:   5 23:43:40  -185.747704c -4.96  -3.28
iter:   6 23:46:01  -185.744603c -5.03  -3.44
iter:   7 23:48:22  -185.743775c -5.16  -3.56
iter:   8 23:50:44  -185.743481c -5.77  -3.71
iter:   9 23:53:06  -185.743652c -6.14  -3.77
iter:  10 23:55:29  -185.746280c -5.79  -3.78
iter:  11 23:57:51  -185.743481c -5.89  -3.54
iter:  12 00:00:13  -185.743191c -6.38  -4.03c
iter:  13 00:02:34  -185.743309c -6.82  -4.14c
iter:  14 00:04:55  -185.743267c -7.11  -4.19c
iter:  15 00:07:16  -185.743194c -6.81  -4.26c
iter:  16 00:09:36  -185.743354c -6.80  -4.31c
iter:  17 00:11:59  -185.743192c -7.17  -4.16c
iter:  18 00:14:21  -185.743128c -7.54c -4.57c

Converged after 18 iterations.

Dipole moment: (-29.277765, 2.435051, -0.013895) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -335.846211
Potential:      +55.722667
External:        +0.000000
XC:            +100.949211
Entropy (-ST):   -3.589873
Local:           -4.773860
--------------------------
Free energy:   -187.538065
Extrapolated:  -185.743128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46564    1.41002
  0   481     -0.44951    1.34078
  0   482     -0.42896    1.24703
  0   483     -0.41995    1.20425

  1   480     -0.40463    1.12987
  1   481     -0.38792    1.04702
  1   482     -0.37597    0.98727
  1   483     -0.36276    0.92139


Fermi level: -0.37851

No gap

Forces in eV/Ang:
  0 Pd   -0.00262    0.01798    0.02085
  1 Pd   -0.00337   -0.00676   -0.00427
  2 Pd   -0.00320    0.00453   -0.00508
  3 Au   -0.00023    0.00211   -0.01010
  4 Pd    0.01214    0.00784   -0.00199
  5 Pd    0.00036   -0.00106   -0.00140
  6 Pd   -0.00581    0.01429    0.00879
  7 Au   -0.01030   -0.00743    0.02543
  8 Pd    0.00320   -0.00788   -0.02161
  9 Pd   -0.00971    0.01025   -0.01549
 10 Au    0.01140   -0.00717   -0.03841
 11 Pd    0.00170    0.00248   -0.00064
 12 Pd    0.00483    0.00211    0.00405
 13 Pd   -0.00366   -0.01245   -0.02771
 14 Pd    0.00539   -0.00004   -0.01034
 15 Pd   -0.00107   -0.01602   -0.01492
 16 Pd   -0.00897   -0.00079   -0.00032
 17 Pd    0.00660    0.00438   -0.00329
 18 Pd    0.00232   -0.00078   -0.00777
 19 Pd    0.00508    0.00067    0.01297
 20 Au   -0.00850   -0.00290    0.00891
 21 Pd   -0.00806   -0.00542    0.00235
 22 Pd   -0.00572   -0.00213    0.00995
 23 Pd   -0.00061    0.00387   -0.00415
 24 Pd   -0.00030    0.00315    0.00621
 25 Pd    0.00914   -0.01003   -0.00437
 26 Pd   -0.01152   -0.00738   -0.00007
 27 Pd   -0.00079    0.01213   -0.02848
 28 Pd   -0.00505   -0.00161   -0.01400
 29 Au    0.00471    0.00708   -0.02510
 30 Pd   -0.00078   -0.00049    0.02978
 31 Pd    0.00245    0.00653    0.01727
 32 Au    0.00564    0.00078   -0.01004
 33 Pd    0.00131    0.00534   -0.03033
 34 Pd    0.00745    0.00711    0.00052
 35 Pd    0.00667   -0.00099    0.02228
 36 Pd   -0.00309   -0.00078    0.01701
 37 Au    0.01172   -0.00027    0.01582
 38 Pd   -0.00617    0.00187   -0.00712
 39 Pd   -0.00068    0.00630    0.00007
 40 Au   -0.01441    0.00665    0.00332
 41 Au   -0.00498    0.00102    0.01007
 42 Pd   -0.00524    0.00188   -0.00086
 43 Pd    0.00805    0.00885   -0.00406
 44 Pd    0.00148   -0.00398   -0.00944
 45 Au    0.00896    0.00211   -0.00570
 46 Pd   -0.00957   -0.00640    0.01855
 47 Pd   -0.00686   -0.00360    0.01801
 48 Pd    0.00651   -0.00658    0.01875
 49 Pd   -0.00892    0.00529   -0.00083
 50 Pd   -0.00153   -0.00609    0.02627
 51 Pd    0.00150   -0.00228    0.00092
 52 Pd   -0.00032   -0.01486    0.00017
 53 Au    0.01260    0.01242    0.00426
 54 Pd    0.00707   -0.00997    0.00409
 55 Pd   -0.00210   -0.00062    0.00675
 56 Pd    0.00881   -0.00018   -0.01395
 57 Pd   -0.00773   -0.00668   -0.01420
 58 Pd    0.00704   -0.00059    0.01341
 59 Pd   -0.00571   -0.01397    0.00152
 60 Au    0.00424   -0.00648    0.01211
 61 Pd   -0.00461    0.00014   -0.01005
 62 Pd    0.00053    0.00620    0.00453
 63 Pd   -0.00584    0.00909   -0.00647

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.697    50.697   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    241.078   241.078   1.1% |
Hamiltonian:                                30.777     0.162   0.0% |
 Atomic:                                     3.881     2.259   0.0% |
  XC Correction:                             1.621     1.621   0.0% |
 Calculate atomic Hamiltonians:             19.539    19.539   0.1% |
 Communicate:                                0.043     0.043   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 7.063     7.063   0.0% |
LCAO initialization:                       258.244     0.353   0.0% |
 LCAO eigensolver:                           9.581     0.006   0.0% |
  Calculate projections:                     0.153     0.153   0.0% |
  DenseAtomicCorrection:                     0.106     0.106   0.0% |
  Distribute overlap matrix:                 0.030     0.030   0.0% |
  Orbital Layouts:                           1.616     1.616   0.0% |
  Potential matrix:                          7.529     7.529   0.0% |
  Sum over cells:                            0.141     0.141   0.0% |
 LCAO to grid:                             246.236   246.236   1.2% |
 Set positions (LCAO WFS):                   2.074     0.435   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.210     1.210   0.0% |
  ST tci:                                    0.345     0.345   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                1.093     1.093   0.0% |
Redistribute:                                0.069     0.069   0.0% |
SCF-cycle:                               20366.593   545.548   2.6% ||
 Davidson:                               17706.020  3303.847  15.7% |-----|
  Apply H:                                1454.720  1424.473   6.8% |--|
   HMM T:                                   30.246    30.246   0.1% |
  Subspace diag:                          2757.334     0.042   0.0% |
   calc_h_matrix:                         1960.372   527.651   2.5% ||
    Apply H:                              1432.721  1400.893   6.7% |--|
     HMM T:                                 31.828    31.828   0.2% |
   diagonalize:                             61.634    61.634   0.3% |
   rotate_psi:                             735.286   735.286   3.5% ||
  calc. matrices:                         6128.995  3237.691  15.4% |-----|
   Apply H:                               2891.303  2830.065  13.4% |----|
    HMM T:                                  61.238    61.238   0.3% |
  diagonalize:                            2568.338  2568.338  12.2% |----|
  rotate_psi:                             1492.787  1492.787   7.1% |--|
 Density:                                 1395.899     0.008   0.0% |
  Atomic density matrices:                   2.706     2.706   0.0% |
  Mix:                                     553.779   553.779   2.6% ||
  Multipole moments:                         0.158     0.158   0.0% |
  Pseudo density:                          839.247   839.240   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              658.114     3.091   0.0% |
  Atomic:                                   76.779    40.254   0.2% |
   XC Correction:                           36.525    36.525   0.2% |
  Calculate atomic Hamiltonians:           432.044   432.044   2.1% ||
  Communicate:                               0.311     0.311   0.0% |
  Poisson:                                   1.551     1.551   0.0% |
  XC 3D grid:                              144.337   144.337   0.7% |
 Orthonormalize:                            61.013     0.004   0.0% |
  calc_s_matrix:                            11.122    11.122   0.1% |
  inverse-cholesky:                          1.254     1.254   0.0% |
  projections:                              33.219    33.219   0.2% |
  rotate_psi_s:                             15.414    15.414   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      93.272    93.272   0.4% |
-------------------------------------------------------------------
Total:                                             21041.824 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:15:02 2023
