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

User:   lacmarco@node424.cluster
Date:   Mon Mar 27 13:30:11 2023
Arch:   x86_64
Pid:    736
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: 255.02 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 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 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    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 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 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 13:38:30  -241.751606
iter:   2 13:41:24  -226.271859  -1.29  -1.20
iter:   3 13:44:26  -236.921572  -1.39  -1.26
iter:   4 13:47:27  -213.640404  -1.22  -1.24
iter:   5 13:50:29  -202.286813  -0.71  -1.37
iter:   6 13:53:29  -195.051049  -1.78  -1.70
iter:   7 13:56:28  -189.752725  -1.99  -1.79
iter:   8 13:59:27  -187.910219  -2.28  -1.84
iter:   9 14:02:30  -188.963642  -2.15  -1.94
iter:  10 14:05:34  -186.680401  -2.42  -2.01
iter:  11 14:08:36  -186.527313  -3.20  -2.13
iter:  12 14:11:38  -186.329645c -3.05  -2.16
iter:  13 14:14:40  -186.171199c -3.04  -2.24
iter:  14 14:17:43  -186.171900c -3.11  -2.34
iter:  15 14:20:42  -186.299400c -3.43  -2.43
iter:  16 14:23:43  -186.065050c -3.65  -2.42
iter:  17 14:26:41  -186.031453c -3.92  -2.58
iter:  18 14:29:42  -186.014646c -4.03  -2.70
iter:  19 14:32:43  -186.007745c -4.29  -2.81
iter:  20 14:35:44  -185.995476c -4.51  -2.92
iter:  21 14:38:50  -186.009937c -4.42  -3.03
iter:  22 14:41:55  -185.990208c -4.73  -3.01
iter:  23 14:45:01  -185.984872c -4.75  -3.16
iter:  24 14:48:07  -185.981798c -5.12  -3.36
iter:  25 14:51:11  -185.983203c -5.42  -3.42
iter:  26 14:54:19  -185.981617c -5.92  -3.46
iter:  27 14:57:31  -185.982760c -5.99  -3.50
iter:  28 15:00:41  -185.981465c -5.81  -3.50
iter:  29 15:03:46  -185.982131c -5.81  -3.52
iter:  30 15:06:54  -185.981396c -6.15  -3.61
iter:  31 15:10:03  -185.982424c -6.30  -3.64
iter:  32 15:13:09  -185.981731c -6.42  -3.69
iter:  33 15:16:16  -185.982372c -6.63  -3.73
iter:  34 15:19:25  -185.981943c -6.56  -3.81
iter:  35 15:22:30  -185.982361c -6.65  -3.82
iter:  36 15:25:38  -185.981837c -6.59  -3.96
iter:  37 15:28:45  -185.982285c -6.70  -4.01c
iter:  38 15:31:51  -185.981836c -6.90  -4.13c
iter:  39 15:34:58  -185.982092c -7.14  -4.12c
iter:  40 15:38:06  -185.981921c -7.69c -4.25c

Converged after 40 iterations.

Dipole moment: (-29.385971, 0.031615, 0.019818) |e|*Ang

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

Kinetic:       -322.445475
Potential:      +47.459014
External:        +0.000000
XC:             +95.219753
Entropy (-ST):   -3.572336
Local:           -4.429046
--------------------------
Free energy:   -187.768089
Extrapolated:  -185.981921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45432    1.45007
  0   478     -0.44084    1.39471
  0   479     -0.43529    1.37101
  0   480     -0.40834    1.24951

  1   477     -0.38640    1.14417
  1   478     -0.38328    1.12883
  1   479     -0.35999    1.01311
  1   480     -0.35199    0.97312


Fermi level: -0.35737

No gap

Forces in eV/Ang:
  0 Pd   -0.02194   -0.09710    0.03361
  1 Au   -0.20810    0.00539   -0.43545
  2 Au    0.00701   -0.00825   -0.44127
  3 Pd    0.30372    0.01271    0.05530
  4 Pd   -0.27647   -0.17664    0.07069
  5 Pd    0.14569    0.08086    0.28633
  6 Pd    0.11204   -0.04341    0.38294
  7 Pd   -0.12466   -0.06141    0.39155
  8 Pd    0.03046   -0.01779   -0.08730
  9 Pd   -0.00888   -0.15981   -0.33168
 10 Pd   -0.19348   -0.04246   -0.04022
 11 Pd   -0.06433    0.04815    0.09303
 12 Pd    0.12435    0.02700   -0.10191
 13 Pd   -0.02134   -0.09859    0.03873
 14 Au    0.19185    0.00844    0.42649
 15 Pd   -0.00785   -0.24968   -0.06805
 16 Au    0.10629    0.14922   -0.43183
 17 Pd    0.19034   -0.03901   -0.07371
 18 Pd   -0.10494   -0.04057   -0.05796
 19 Pd   -0.28501    0.10204   -0.09132
 20 Pd   -0.03570    0.10960    0.38128
 21 Au   -0.30037    0.29540    0.24669
 22 Pd    0.08312    0.10738    0.09695
 23 Pd    0.02717   -0.08540    0.22902
 24 Pd   -0.02434    0.15285   -0.05591
 25 Pd    0.10240   -0.04079   -0.16756
 26 Pd    0.09762    0.07541    0.11574
 27 Pd    0.00975    0.00511   -0.06886
 28 Pd   -0.03520    0.00985   -0.10588
 29 Pd    0.01486    0.00634   -0.13236
 30 Pd    0.13691    0.01358   -0.11280
 31 Pd    0.12623   -0.00734   -0.07964
 32 Pd    0.02315    0.10960    0.02374
 33 Pd   -0.20970   -0.05902   -0.08083
 34 Au    0.00040    0.11889   -0.58419
 35 Pd    0.08099   -0.05246   -0.09054
 36 Pd    0.07154    0.03718    0.20428
 37 Pd    0.31753    0.01077    0.07598
 38 Au    0.12713   -0.22752    0.03763
 39 Pd   -0.35750    0.02253    0.08128
 40 Au   -0.03051   -0.09303    0.21242
 41 Pd    0.19554    0.19088    0.13344
 42 Pd    0.18731    0.11798   -0.16487
 43 Pd   -0.12884   -0.06479   -0.22290
 44 Au   -0.19785   -0.00702    0.42559
 45 Pd    0.01240   -0.00511   -0.06614
 46 Pd   -0.11518    0.00764   -0.08610
 47 Pd    0.01508    0.16915    0.03868
 48 Au    0.02895   -0.09245   -0.77710
 49 Au    0.22177    0.01158   -0.46880
 50 Pd    0.01634    0.01694   -0.01016
 51 Pd   -0.07804   -0.04413   -0.07807
 52 Au    0.00996   -0.16555    0.21112
 53 Pd   -0.18363   -0.06545    0.26940
 54 Pd   -0.05755    0.02718    0.25838
 55 Pd    0.38932    0.08654    0.38504
 56 Pd   -0.04836   -0.00322   -0.02994
 57 Pd   -0.16940   -0.10250    0.10434
 58 Pd   -0.03225    0.05712   -0.07844
 59 Pd    0.05932   -0.16372   -0.06572
 60 Au    0.02575   -0.01375    0.42864
 61 Pd   -0.08123    0.12461   -0.01243
 62 Pd   -0.13628   -0.11339    0.02430
 63 Pd   -0.06573    0.12022   -0.09787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700078   -0.009710   10.003361    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.100226    2.457911    9.956455    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.540502   -0.000825    9.955873    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.988937    2.458643   10.005530    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.349683    3.258832   12.323901    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973134    0.827210   12.345465    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551004    3.272155   12.355126    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108570    0.812983   12.355988    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542846    1.636469   14.624936    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957677    4.079639   14.600497    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357982    1.634002   14.629644    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789661    4.100435   14.642968    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227293    4.917444   16.940307    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793960    2.447513   16.954371    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.396515    4.915588   16.993147    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957780    2.432404   16.943692    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.550430    4.929666    9.956817    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977599    7.368215    9.992629    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366835    4.910687    9.994204    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.767593    7.382320    9.990868    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211288    8.202200   12.354961    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.766056    5.763408   12.341501    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385641    8.201979   12.326528    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961282    5.725328   12.339734    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374896    6.568277   14.628074    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806334    9.006285   14.616910    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224620    6.560533   14.645239    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634597    9.010875   14.626780    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373810    0.000985   16.939910    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635109    7.372750   16.937262    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553491    0.001358   16.939217    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808717    7.371382   16.942533    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379644    0.010960   10.002374    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.775123    2.451470    9.991917    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864782    0.011889    9.941581    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291606    2.452126    9.990946    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709426    3.280214   12.337260    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.315260    0.820201   12.324430    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.227571    3.253744   12.320595    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.760344    0.821377   12.324961    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.211808    1.628946   14.654908    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653177    4.114709   14.647009    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721003    1.650046   14.617178    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108152    4.089141   14.611375    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.520016    4.914042   16.993057    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122276    2.456861   16.943884    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690753    4.915508   16.941888    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285015    2.474287   16.954366    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.217753    4.905499    9.922290    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.655799    7.373274    9.953120    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703905    4.916438    9.998984    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113232    7.367704    9.992193    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540797    8.174685   12.337945    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.102673    5.727323   12.343772    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046632    8.193959   12.342671    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.672555    5.742522   12.355337    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047551    6.552670   14.630671    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.454212    9.000114   14.644100    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536576    6.558704   14.625821    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964497    8.993993   14.627093    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.704847   -0.001375   16.993362    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950442    7.384577   16.949254    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.851115   -0.011339   16.952928    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114463    7.384138   16.940711    ( 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 15:42:37  -200.492441  -1.53
iter:   2 15:45:46  -231.535550  -1.17  -1.76
iter:   3 15:48:54  -190.427890  -1.81  -1.54
iter:   4 15:52:00  -187.064998  -2.47  -2.09
iter:   5 15:55:11  -186.580098  -3.01  -2.40
iter:   6 15:58:22  -186.386210  -3.26  -2.51
iter:   7 16:01:35  -186.362354c -3.72  -2.64
iter:   8 16:04:52  -186.412160c -3.85  -2.68
iter:   9 16:08:10  -186.321846c -3.82  -2.63
iter:  10 16:11:21  -186.281888c -3.98  -2.83
iter:  11 16:14:34  -186.278606c -4.59  -3.05
iter:  12 16:17:42  -186.274911c -5.06  -3.12
iter:  13 16:20:46  -186.276471c -4.97  -3.17
iter:  14 16:23:48  -186.278607c -4.78  -3.23
iter:  15 16:26:53  -186.275741c -5.09  -3.16
iter:  16 16:29:59  -186.270675c -5.13  -3.35
iter:  17 16:33:08  -186.270707c -5.64  -3.47
iter:  18 16:36:17  -186.270383c -5.80  -3.55
iter:  19 16:39:24  -186.270027c -5.70  -3.58
iter:  20 16:42:27  -186.269796c -5.78  -3.75
iter:  21 16:45:32  -186.272288c -5.64  -3.67
iter:  22 16:48:41  -186.269677c -6.11  -3.74
iter:  23 16:51:49  -186.269934c -6.41  -4.01c
iter:  24 16:54:55  -186.269816c -6.68  -4.10c
iter:  25 16:58:01  -186.269984c -6.89  -4.17c
iter:  26 17:01:13  -186.269844c -7.04  -4.20c
iter:  27 17:04:22  -186.270219c -7.01  -4.26c
iter:  28 17:07:31  -186.269718c -7.08  -4.26c
iter:  29 17:10:36  -186.270014c -7.04  -4.32c
iter:  30 17:13:44  -186.269965c -7.55c -4.54c

Converged after 30 iterations.

Dipole moment: (-29.802640, -0.507373, 0.033265) |e|*Ang

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

Kinetic:       -333.458275
Potential:      +56.307814
External:        +0.000000
XC:             +97.127617
Entropy (-ST):   -3.571745
Local:           -4.461249
--------------------------
Free energy:   -188.055838
Extrapolated:  -186.269965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45722    1.44096
  0   478     -0.44418    1.38698
  0   479     -0.43739    1.35772
  0   480     -0.41496    1.25626

  1   477     -0.39253    1.14884
  1   478     -0.38704    1.12190
  1   479     -0.36594    1.01704
  1   480     -0.36031    0.98888


Fermi level: -0.36254

No gap

Forces in eV/Ang:
  0 Pd    0.00715   -0.02729    0.05642
  1 Au    0.05091    0.00919   -0.08583
  2 Au    0.00761    0.02484   -0.07791
  3 Pd   -0.00403    0.00421    0.08261
  4 Pd    0.06167    0.02148    0.00402
  5 Pd   -0.12076   -0.06793   -0.02443
  6 Pd   -0.09937   -0.03097   -0.14229
  7 Pd    0.10519    0.04252   -0.07598
  8 Pd   -0.01342   -0.03764    0.04833
  9 Pd   -0.01116    0.05096    0.19251
 10 Pd   -0.01576   -0.00761    0.07085
 11 Pd   -0.02408    0.01322    0.02688
 12 Pd    0.05719    0.00592   -0.04205
 13 Pd   -0.03479   -0.05075    0.02622
 14 Au   -0.05021   -0.00775    0.16072
 15 Pd   -0.00645   -0.02706   -0.08197
 16 Au   -0.00006   -0.00661   -0.09951
 17 Pd    0.02807    0.01969    0.05061
 18 Pd    0.02885   -0.01264    0.04227
 19 Pd   -0.00787   -0.00030    0.01646
 20 Pd    0.09724    0.04950   -0.09871
 21 Au    0.18257   -0.11972   -0.13202
 22 Pd   -0.03367    0.08819   -0.00973
 23 Pd   -0.11043   -0.04881   -0.01467
 24 Pd   -0.05476    0.00697    0.19592
 25 Pd   -0.01689    0.02649    0.13956
 26 Pd    0.02504   -0.00112    0.05484
 27 Pd    0.00223    0.00350    0.02688
 28 Pd   -0.02724   -0.00629   -0.04853
 29 Pd    0.03963    0.02722   -0.07073
 30 Pd    0.04123   -0.01313   -0.11313
 31 Pd    0.05283    0.03206   -0.08004
 32 Pd   -0.00333    0.00779    0.06435
 33 Pd   -0.04081    0.02404    0.00401
 34 Au   -0.00475   -0.01130   -0.15685
 35 Pd    0.00255   -0.01126   -0.01674
 36 Pd    0.08030   -0.00891   -0.07229
 37 Pd   -0.02607   -0.07383   -0.02371
 38 Au   -0.04837    0.12480   -0.07724
 39 Pd    0.02500   -0.08125    0.00437
 40 Au    0.02343   -0.05612    0.05419
 41 Pd   -0.01450    0.01136    0.04039
 42 Pd    0.00812   -0.03377    0.13136
 43 Pd    0.05870    0.03933    0.07803
 44 Au   -0.00208   -0.01924    0.10029
 45 Pd    0.00024   -0.00849   -0.09135
 46 Pd   -0.00977    0.03480   -0.03549
 47 Pd    0.03340    0.04267   -0.00178
 48 Au   -0.04164    0.02687   -0.17848
 49 Au   -0.03643   -0.00583   -0.11278
 50 Pd    0.00696   -0.00130    0.07035
 51 Pd    0.03854    0.02796    0.07557
 52 Au   -0.02421    0.10138   -0.17995
 53 Pd    0.04820   -0.05354   -0.02411
 54 Pd   -0.05288    0.01442   -0.00510
 55 Pd   -0.08862    0.02177   -0.05522
 56 Pd    0.03940    0.04041    0.10903
 57 Pd   -0.05729   -0.01267    0.03637
 58 Pd   -0.02662   -0.12840    0.14760
 59 Pd    0.07478    0.03716    0.08299
 60 Au    0.01166    0.02666    0.13634
 61 Pd   -0.03889    0.00018   -0.03366
 62 Pd   -0.03985   -0.05675    0.02341
 63 Pd   -0.05905    0.02078   -0.06005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700493   -0.013784   10.009482    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.102465    2.458906    9.941851    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541361    0.001552    9.941982    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.992717    2.459241   10.014576    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352058    3.258553   12.325278    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963033    0.821512   12.346960    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542584    3.268452   12.346134    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117401    0.816401   12.353763    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541920    1.632450   14.628579    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956436    4.082547   14.615231    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.353736    1.632654   14.636194    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786361    4.102424   14.646945    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234741    4.918410   16.934686    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790178    2.441066   16.957533    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.394123    4.914926   17.015137    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957025    2.426251   16.934536    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.551888    4.931058    9.940891    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.983036    7.369652    9.996689    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368283    4.908861    9.997644    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.762878    7.383696    9.991260    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220547    8.208674   12.350315    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.780226    5.755473   12.331662    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383410    8.212301   12.326888    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950583    5.719257   12.341418    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369070    6.571081   14.646949    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806051    9.008380   14.628595    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228476    6.561460   14.652333    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634956    9.011297   14.628526    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370593    0.000491   16.933585    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639288    7.375567   16.928346    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.559511    0.000229   16.926319    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.815753    7.374495   16.933410    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379629    0.013251   10.009153    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.768142    2.453068    9.991206    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864311    0.012394    9.917806    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292978    2.450274    9.988019    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.718463    3.279833   12.332826    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.317020    0.812946   12.323099    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.224472    3.263124   12.313369    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.757927    0.813540   12.326519    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213737    1.622037   14.663267    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.654417    4.118477   14.652897    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.724398    1.648285   14.628079    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112264    4.092192   14.616129    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.517083    4.912015   17.008975    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122471    2.455939   16.933813    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688187    4.919103   16.937143    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288572    2.480896   16.954721    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.213976    4.906920    9.893690    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.655201    7.372849    9.935353    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704829    4.916541   10.005898    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116021    7.369899    9.998694    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.538506    8.182571   12.322810    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.104978    5.721054   12.345065    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040538    8.195779   12.345718    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.669031    5.745897   12.355103    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050835    6.556678   14.641192    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.446134    8.997432   14.649184    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533462    6.546617   14.639540    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.972811    8.995464   14.634509    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.706372    0.001108   17.012936    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.945424    7.386312   16.945708    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.845242   -0.018591   16.955610    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107637    7.387878   16.933342    ( 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 17:18:20  -188.651888  -2.41
iter:   2 17:21:24  -201.017816  -1.88  -2.14
iter:   3 17:24:31  -187.170744  -2.40  -1.79
iter:   4 17:27:36  -186.406906  -3.12  -2.45
iter:   5 17:30:41  -186.346843  -3.81  -2.92
iter:   6 17:33:46  -186.333028c -4.19  -3.06
iter:   7 17:36:53  -186.328446c -4.90  -3.15
iter:   8 17:40:02  -186.325226c -4.68  -3.23
iter:   9 17:43:12  -186.329175c -5.06  -3.32
iter:  10 17:46:23  -186.320961c -5.17  -3.28
iter:  11 17:49:31  -186.321538c -5.69  -3.58
iter:  12 17:52:41  -186.320815c -5.99  -3.62
iter:  13 17:55:49  -186.320285c -5.69  -3.72
iter:  14 17:58:55  -186.320366c -5.87  -3.80
iter:  15 18:02:01  -186.322548c -5.95  -3.80
iter:  16 18:05:09  -186.320185c -6.09  -3.72
iter:  17 18:08:12  -186.320336c -6.56  -3.92
iter:  18 18:11:14  -186.320130c -6.52  -4.06c
iter:  19 18:14:20  -186.320094c -6.70  -4.05c
iter:  20 18:17:36  -186.320083c -6.84  -4.23c
iter:  21 18:21:05  -186.320468c -6.51  -4.33c
iter:  22 18:24:35  -186.320091c -7.26  -4.39c
iter:  23 18:28:06  -186.320237c -7.68c -4.55c

Converged after 23 iterations.

Dipole moment: (-30.276349, -0.465628, 0.038614) |e|*Ang

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

Kinetic:       -335.521092
Potential:      +57.907552
External:        +0.000000
XC:             +97.561468
Entropy (-ST):   -3.571849
Local:           -4.482241
--------------------------
Free energy:   -188.106161
Extrapolated:  -186.320237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46103    1.44062
  0   478     -0.44675    1.38132
  0   479     -0.44190    1.36041
  0   480     -0.41982    1.26077

  1   477     -0.39544    1.14404
  1   478     -0.39109    1.12267
  1   479     -0.37059    1.02077
  1   480     -0.36454    0.99057


Fermi level: -0.36643

No gap

Forces in eV/Ang:
  0 Pd    0.01728    0.01743    0.01373
  1 Au    0.03927   -0.00530   -0.07087
  2 Au    0.00288    0.00912   -0.05875
  3 Pd   -0.04050    0.00315    0.04618
  4 Pd    0.01926    0.01110    0.06485
  5 Pd   -0.05661   -0.00623   -0.02331
  6 Pd   -0.01788   -0.00767   -0.07795
  7 Pd    0.04599    0.02230   -0.06196
  8 Pd   -0.00986    0.01672   -0.01900
  9 Pd   -0.00588    0.02395    0.11034
 10 Pd    0.02664    0.01532   -0.01499
 11 Pd   -0.01745    0.00317    0.02062
 12 Pd   -0.01549   -0.00688    0.01012
 13 Pd   -0.01149   -0.00941    0.02517
 14 Au   -0.01317   -0.01122    0.11617
 15 Pd   -0.01127    0.01977   -0.00864
 16 Au    0.00121   -0.00368   -0.06469
 17 Pd    0.00164   -0.00328    0.02462
 18 Pd    0.01405    0.00718    0.02768
 19 Pd    0.03584   -0.00748    0.01829
 20 Pd   -0.00002   -0.01018   -0.08507
 21 Au    0.03524    0.01947   -0.01687
 22 Pd    0.03586   -0.06001    0.06161
 23 Pd   -0.00907   -0.00212    0.02046
 24 Pd    0.01130   -0.05213    0.01109
 25 Pd   -0.02150    0.01185    0.03307
 26 Pd   -0.02634    0.00191   -0.06040
 27 Pd   -0.01702   -0.00375   -0.01886
 28 Pd   -0.01263   -0.00240    0.02359
 29 Pd    0.01700    0.02700    0.01252
 30 Pd    0.00539   -0.01127   -0.02166
 31 Pd    0.01688    0.01024   -0.00125
 32 Pd   -0.00778   -0.01287    0.03490
 33 Pd    0.02001    0.01066    0.00492
 34 Au   -0.00573    0.01567   -0.10156
 35 Pd   -0.01602    0.00134    0.00443
 36 Pd   -0.01740   -0.04141   -0.02166
 37 Pd   -0.06806    0.03914    0.00104
 38 Au    0.02133    0.00782   -0.01864
 39 Pd    0.06347   -0.00156    0.01570
 40 Au    0.01102    0.01332   -0.04771
 41 Pd   -0.02282   -0.04601   -0.07303
 42 Pd   -0.02332   -0.02506    0.04070
 43 Pd    0.04363    0.00326    0.04832
 44 Au    0.00518   -0.01698    0.10061
 45 Pd    0.00996    0.00116   -0.02362
 46 Pd    0.02568    0.02053    0.02349
 47 Pd    0.00608   -0.00074    0.01845
 48 Au   -0.00605    0.01379   -0.12095
 49 Au   -0.03270   -0.00663   -0.06076
 50 Pd   -0.01375    0.00915    0.03823
 51 Pd    0.00963    0.01189    0.04425
 52 Au   -0.01460    0.02706    0.00563
 53 Pd    0.03708    0.01739   -0.01232
 54 Pd   -0.01595   -0.03888   -0.03001
 55 Pd   -0.05410    0.00916   -0.06816
 56 Pd    0.02202   -0.00139   -0.01504
 57 Pd    0.04586   -0.00962   -0.04945
 58 Pd   -0.00584   -0.00870    0.01672
 59 Pd   -0.00843    0.01402    0.03166
 60 Au   -0.01016    0.01306    0.10959
 61 Pd   -0.02146   -0.00528    0.02797
 62 Pd   -0.00293   -0.02110    0.03577
 63 Pd   -0.01951   -0.00866    0.02321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702883   -0.013390   10.013748    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.107558    2.458574    9.924671    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.542101    0.003616    9.926681    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990134    2.459952   10.024431    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354128    3.259058   12.334963    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952403    0.819005   12.345797    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537662    3.265839   12.334216    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126232    0.820365   12.346525    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540396    1.633172   14.626873    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955139    4.086047   14.633905    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354827    1.634031   14.636331    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782458    4.103825   14.651673    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235978    4.917963   16.933499    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787131    2.436937   16.962306    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.392442    4.913202   17.041121    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955176    2.425427   16.929682    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.553126    4.931827    9.924090    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.986210    7.369529   10.001138    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370184    4.908967   10.002365    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.764581    7.383700    9.993424    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223729    8.210204   12.339002    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.788637    5.756746   12.327050    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387902    8.208441   12.335896    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.945596    5.716323   12.345984    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368363    6.565790   14.655037    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.803547    9.010546   14.636487    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226794    6.562442   14.647288    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632820    9.010966   14.626243    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367525    0.000035   16.933953    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643196    7.380297   16.926131    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.563133   -0.001645   16.918106    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.821254    7.376983   16.929516    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378684    0.012893   10.016488    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.767254    2.454798    9.991204    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.863362    0.015318    9.892355    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291711    2.449515    9.987095    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719748    3.274251   12.329311    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.310024    0.815688   12.323144    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.226897    3.266436   12.308397    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.763854    0.810593   12.329638    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.215782    1.620860   14.660902    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652762    4.114564   14.645785    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.723417    1.644838   14.636738    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119036    4.093414   14.623292    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.515709    4.908933   17.030628    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123960    2.455735   16.926599    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690160    4.923242   16.938173    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.290770    2.484063   16.957558    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.211927    4.908840    9.862859    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.651669    7.371851    9.918228    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703377    4.917910   10.013562    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117948    7.372089   10.006680    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.535738    8.188274   12.319151    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109921    5.720805   12.345237    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035857    8.191291   12.344064    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.662380    5.748814   12.347714    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054778    6.557930   14.642819    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448569    8.994623   14.644838    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531370    6.541329   14.646404    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974991    8.997070   14.641178    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.705675    0.003718   17.037157    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.940263    7.386862   16.948161    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.842010   -0.024679   16.961576    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102163    7.388674   16.933319    ( 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 18:33:09  -186.671527  -2.73
iter:   2 18:36:32  -187.468367  -2.91  -2.56
iter:   3 18:39:58  -186.612494  -3.18  -2.31
iter:   4 18:43:23  -186.358889  -4.13  -2.63
iter:   5 18:46:48  -186.353647c -4.69  -3.20
iter:   6 18:50:13  -186.349925c -4.86  -3.26
iter:   7 18:53:40  -186.347491c -5.02  -3.38
iter:   8 18:57:05  -186.347112c -5.33  -3.54
iter:   9 19:00:27  -186.346467c -5.74  -3.62
iter:  10 19:03:50  -186.349436c -5.80  -3.66
iter:  11 19:07:16  -186.346139c -5.77  -3.59
iter:  12 19:10:45  -186.346301c -6.13  -3.81
iter:  13 19:14:13  -186.346228c -6.35  -3.96
iter:  14 19:17:37  -186.346160c -6.68  -3.99
iter:  15 19:20:58  -186.346000c -6.71  -4.06c
iter:  16 19:24:23  -186.346990c -6.59  -4.06c
iter:  17 19:27:47  -186.346120c -6.73  -4.01c
iter:  18 19:31:13  -186.346116c -6.86  -4.28c
iter:  19 19:34:38  -186.346115c -7.30  -4.40c
iter:  20 19:38:06  -186.346099c -7.39  -4.49c
iter:  21 19:41:31  -186.346030c -7.58c -4.55c

Converged after 21 iterations.

Dipole moment: (-31.078380, -0.384326, 0.041887) |e|*Ang

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

Kinetic:       -339.499298
Potential:      +61.213135
External:        +0.000000
XC:             +98.209191
Entropy (-ST):   -3.567375
Local:           -4.485370
--------------------------
Free energy:   -188.129717
Extrapolated:  -186.346030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46498    1.44017
  0   478     -0.44985    1.37717
  0   479     -0.44687    1.36436
  0   480     -0.42416    1.26208

  1   477     -0.39807    1.13702
  1   478     -0.39475    1.12071
  1   479     -0.37552    1.02510
  1   480     -0.36864    0.99074


Fermi level: -0.37049

No gap

Forces in eV/Ang:
  0 Pd    0.00314    0.01539    0.01883
  1 Au   -0.01474    0.01076   -0.05059
  2 Au    0.00605   -0.01063   -0.05005
  3 Pd   -0.00363    0.00596    0.01569
  4 Pd   -0.00392    0.00743    0.05650
  5 Pd    0.03070    0.00729   -0.01166
  6 Pd    0.01322    0.04320   -0.00566
  7 Pd   -0.04102   -0.01363   -0.03056
  8 Pd    0.00121    0.02946   -0.05125
  9 Pd   -0.01218    0.01081    0.03798
 10 Pd    0.02048   -0.01204   -0.02804
 11 Pd   -0.00673    0.00592    0.03321
 12 Pd   -0.01796   -0.00269    0.00062
 13 Pd    0.01012   -0.00283    0.00729
 14 Au    0.01207    0.00960    0.06335
 15 Pd   -0.00478    0.01615    0.03319
 16 Au   -0.00047    0.01156   -0.02312
 17 Pd   -0.00342    0.00647    0.02755
 18 Pd   -0.00050    0.00220    0.02499
 19 Pd    0.02281    0.00730   -0.00830
 20 Pd   -0.02534    0.00286   -0.05301
 21 Au   -0.02796   -0.00792    0.00365
 22 Pd    0.00462   -0.02243    0.05597
 23 Pd    0.01880   -0.00363    0.02145
 24 Pd    0.01094   -0.04880    0.00134
 25 Pd   -0.02881    0.01279   -0.02212
 26 Pd   -0.00069    0.00028   -0.04963
 27 Pd    0.00139   -0.00515   -0.05025
 28 Pd    0.01121    0.00607    0.01639
 29 Pd   -0.00768   -0.00247    0.01451
 30 Pd   -0.01948    0.00226    0.02050
 31 Pd   -0.01153   -0.01048    0.02496
 32 Pd   -0.00309   -0.00641    0.01991
 33 Pd    0.01387    0.00271    0.01212
 34 Au    0.00265    0.00218   -0.03409
 35 Pd    0.00531    0.01087   -0.01308
 36 Pd    0.00154   -0.01920   -0.00078
 37 Pd   -0.00327   -0.00689   -0.01974
 38 Au   -0.00655    0.02346   -0.03118
 39 Pd    0.00789    0.02115   -0.02834
 40 Au   -0.01265    0.02735    0.01558
 41 Pd    0.01013   -0.00948   -0.04595
 42 Pd   -0.01082   -0.02783   -0.01266
 43 Pd    0.00525   -0.00669   -0.00645
 44 Au    0.00781    0.01203    0.07757
 45 Pd    0.00549   -0.00317    0.02474
 46 Pd    0.00278    0.00231    0.01393
 47 Pd   -0.01496   -0.00677    0.01027
 48 Au    0.00265   -0.01214   -0.05950
 49 Au   -0.00070    0.00264   -0.03534
 50 Pd   -0.00690    0.00101    0.00891
 51 Pd   -0.01014    0.00178    0.00707
 52 Au    0.04409    0.00217    0.03176
 53 Pd    0.00583   -0.00638   -0.00149
 54 Pd   -0.01115   -0.02531   -0.03051
 55 Pd    0.00513   -0.01001   -0.05947
 56 Pd   -0.02307   -0.03723   -0.05877
 57 Pd    0.03082    0.00368   -0.02137
 58 Pd    0.01523    0.02246    0.00398
 59 Pd   -0.00733   -0.00874    0.02429
 60 Au   -0.01370   -0.00738    0.05923
 61 Pd    0.00117   -0.01493    0.04296
 62 Pd    0.00105    0.01317    0.01330
 63 Pd    0.00932   -0.01459    0.04222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704457   -0.011896   10.019903    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.107966    2.460320    9.906164    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543543    0.003442    9.909213    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.989469    2.461304   10.033161    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354948    3.260311   12.347950    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950175    0.817677   12.343936    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535563    3.270410   12.326215    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125828    0.820776   12.338352    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539721    1.636966   14.619247    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952437    4.089850   14.651063    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357333    1.632436   14.633728    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778986    4.105804   14.659688    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235608    4.917609   16.931703    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786468    2.433187   16.966188    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.393012    4.913783   17.067059    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953491    2.426000   16.930450    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.553941    4.934268    9.909597    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.988371    7.370813   10.008179    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371245    4.908892   10.008978    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.767571    7.385164    9.993149    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223474    8.212883   12.325114    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.791341    5.754150   12.323288    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389938    8.205971   12.348272    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.943749    5.713044   12.351594    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368297    6.556862   14.663253    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798058    9.013908   14.639268    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226948    6.563131   14.639388    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632231    9.010147   14.618064    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367157    0.000648   16.935033    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.644687    7.382587   16.925207    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.563175   -0.002359   16.914614    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.823539    7.377190   16.929437    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377819    0.012345   10.024249    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.767254    2.456319    9.992864    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.863254    0.017007    9.870637    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292339    2.450392    9.983988    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.722752    3.268910   12.326658    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307079    0.813996   12.319839    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.226161    3.273673   12.299803    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.766891    0.810657   12.327016    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.215180    1.622823   14.664370    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653942    4.112439   14.637289    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.722218    1.638744   14.641086    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123657    4.093649   14.626442    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.515582    4.908979   17.055429    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125466    2.454940   16.924872    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690760    4.926206   16.939546    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.290285    2.485998   16.960396    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.210549    4.908132    9.833820    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.649967    7.371733    9.901283    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701951    4.918660   10.019815    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117885    7.373809   10.012677    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540733    8.192905   12.318757    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113416    5.718179   12.345431    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.030701    8.186018   12.339509    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.659566    5.749346   12.335566    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053713    6.553771   14.637137    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452269    8.993341   14.641036    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532047    6.539575   14.653241    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.976838    8.996751   14.649473    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703677    0.004292   17.061137    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.937045    7.385259   16.954849    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.839361   -0.027010   16.966752    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.099613    7.387719   16.937913    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:46:33  -186.534208  -2.78
iter:   2 19:50:02  -186.454659  -3.28  -2.67
iter:   3 19:53:27  -186.486708c -3.85  -2.86
iter:   4 19:56:55  -186.370262c -4.25  -2.76
iter:   5 20:00:22  -186.363548c -4.88  -3.14
iter:   6 20:03:46  -186.359981c -4.76  -3.34
iter:   7 20:07:10  -186.359134c -5.13  -3.50
iter:   8 20:10:34  -186.359236c -5.67  -3.60
iter:   9 20:13:57  -186.359858c -5.81  -3.65
iter:  10 20:17:20  -186.359434c -5.68  -3.68
iter:  11 20:20:43  -186.359124c -5.72  -3.53
iter:  12 20:24:05  -186.358657c -6.22  -3.89
iter:  13 20:27:28  -186.358530c -6.64  -4.02c
iter:  14 20:30:50  -186.358583c -6.68  -4.07c
iter:  15 20:34:11  -186.358654c -6.49  -4.16c
iter:  16 20:37:33  -186.358033c -6.63  -4.19c
iter:  17 20:41:07  -186.358434c -6.97  -4.09c
iter:  18 20:44:43  -186.358347c -7.39  -4.43c
iter:  19 20:48:14  -186.358316c -7.56c -4.52c

Converged after 19 iterations.

Dipole moment: (-31.758032, -0.442107, 0.042207) |e|*Ang

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

Kinetic:       -343.850817
Potential:      +64.824166
External:        +0.000000
XC:             +98.939928
Entropy (-ST):   -3.561182
Local:           -4.491001
--------------------------
Free energy:   -188.138907
Extrapolated:  -186.358316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46870    1.43974
  0   478     -0.45311    1.37476
  0   479     -0.45155    1.36802
  0   480     -0.42827    1.26342

  1   477     -0.40053    1.13031
  1   478     -0.39755    1.11565
  1   479     -0.38026    1.02970
  1   480     -0.37244    0.99060


Fermi level: -0.37432

No gap

Forces in eV/Ang:
  0 Pd   -0.00453    0.00264    0.00298
  1 Au   -0.01139    0.00714   -0.00565
  2 Au    0.00076    0.01290   -0.01745
  3 Pd    0.00609    0.00831   -0.00304
  4 Pd   -0.02225   -0.00004    0.02750
  5 Pd    0.03808    0.02410   -0.01390
  6 Pd    0.02559    0.03155    0.02574
  7 Pd   -0.03725   -0.00913   -0.01271
  8 Pd    0.00952    0.01277   -0.03468
  9 Pd   -0.00761   -0.00864    0.00313
 10 Pd   -0.00375   -0.01862    0.00130
 11 Pd    0.00857    0.00115    0.02625
 12 Pd   -0.00705    0.00337   -0.00781
 13 Pd    0.00376    0.01897    0.00808
 14 Au    0.02094    0.00219    0.01091
 15 Pd    0.00623    0.00639    0.03353
 16 Au    0.00130    0.01606    0.01922
 17 Pd   -0.00262    0.00776    0.02322
 18 Pd   -0.01197    0.00108    0.01416
 19 Pd   -0.00223    0.00068   -0.00896
 20 Pd   -0.04380   -0.00314   -0.01184
 21 Au   -0.04482    0.01493    0.01708
 22 Pd    0.00240   -0.03036    0.01936
 23 Pd    0.02697    0.00910    0.01551
 24 Pd    0.01749   -0.01934    0.00085
 25 Pd    0.00375   -0.00256   -0.02316
 26 Pd   -0.00019    0.01100   -0.02861
 27 Pd   -0.00221   -0.00338   -0.01938
 28 Pd    0.00948   -0.00102   -0.00850
 29 Pd   -0.02070   -0.01352   -0.01098
 30 Pd   -0.02417    0.00903    0.01024
 31 Pd   -0.02125   -0.01265    0.02106
 32 Pd    0.00547   -0.00151   -0.01424
 33 Pd    0.00498   -0.00399    0.00641
 34 Au    0.00454   -0.00849    0.02493
 35 Pd    0.00597    0.00750   -0.01311
 36 Pd   -0.00546   -0.01252    0.00859
 37 Pd   -0.00776    0.01615    0.00238
 38 Au    0.00634   -0.02008    0.00942
 39 Pd    0.01225    0.02538   -0.02346
 40 Au   -0.00135    0.03053   -0.02348
 41 Pd    0.01479   -0.00383   -0.01239
 42 Pd   -0.00824   -0.00971   -0.02425
 43 Pd   -0.01737   -0.01239   -0.00323
 44 Au   -0.00358    0.01415    0.02068
 45 Pd   -0.00490   -0.00280    0.02889
 46 Pd   -0.01000   -0.01697   -0.00938
 47 Pd   -0.00886   -0.00606    0.00063
 48 Au    0.00225   -0.00723   -0.00376
 49 Au    0.01413   -0.00427   -0.01293
 50 Pd    0.00291    0.00049   -0.02548
 51 Pd   -0.00677   -0.00271   -0.00851
 52 Au    0.01337   -0.02517    0.04039
 53 Pd    0.00151    0.01206    0.00262
 54 Pd    0.03405   -0.01083   -0.01728
 55 Pd    0.01758   -0.01723   -0.04302
 56 Pd   -0.02006   -0.02240   -0.03796
 57 Pd    0.00473   -0.00902    0.00178
 58 Pd    0.00362    0.03350    0.00293
 59 Pd   -0.01413   -0.01102    0.03171
 60 Au   -0.00871   -0.01437   -0.00507
 61 Pd    0.02225   -0.00851    0.04170
 62 Pd    0.00944    0.02276    0.00122
 63 Pd    0.01218   -0.01064    0.01832

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704309   -0.011438   10.021610    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.107457    2.461442    9.902252    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543905    0.005145    9.904210    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.989613    2.462491   10.034866    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.353312    3.260857   12.353226    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952926    0.819627   12.341528    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537249    3.274467   12.326246    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122608    0.820265   12.334510    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540547    1.638769   14.614533    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951065    4.090045   14.656168    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357414    1.630099   14.634039    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779267    4.106299   14.664086    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235025    4.917941   16.930340    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786501    2.434476   16.967956    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.394887    4.914004   17.073436    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953876    2.426902   16.933798    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.554120    4.936273    9.909045    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.988445    7.372069   10.012437    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370397    4.908970   10.012063    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.768078    7.385332    9.992361    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.219194    8.213165   12.320282    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.788423    5.754365   12.323380    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.390314    8.202479   12.352377    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.945652    5.713297   12.353957    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369935    6.553055   14.666187    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797387    9.014392   14.638390    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226956    6.564431   14.635041    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631832    9.009647   14.614848    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367959    0.000551   16.934012    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642887    7.381680   16.923413    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.560626   -0.001584   16.914402    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.821798    7.376065   16.931281    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378247    0.012005   10.024361    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.767768    2.456364    9.993964    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.863701    0.016142    9.869228    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293002    2.451344    9.981993    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.723061    3.266426   12.326424    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304999    0.815174   12.319386    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.226376    3.273627   12.298926    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.769509    0.812919   12.323961    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.215194    1.626314   14.662217    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.655438    4.111428   14.634543    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720901    1.636272   14.640272    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123079    4.092637   14.627536    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.515328    4.910400   17.062226    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125150    2.454444   16.927188    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689822    4.925031   16.938552    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.289472    2.485767   16.960905    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.210229    4.907547    9.827966    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.650735    7.371142    9.896614    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702066    4.918837   10.018504    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117509    7.374054   10.013409    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.542735    8.191733   12.321763    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114789    5.718892   12.345283    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.033445    8.183943   12.336472    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.659921    5.747572   12.327804    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051692    6.550908   14.632773    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453226    8.992066   14.640689    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532356    6.542076   14.655874    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975984    8.995931   14.655169    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702415    0.002995   17.065168    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938819    7.383919   16.960476    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.839857   -0.025161   16.967949    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100158    7.386381   16.940389    ( 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 20:53:19  -186.418253  -3.47
iter:   2 20:56:46  -186.772433  -3.52  -2.90
iter:   3 21:00:12  -186.391046c -3.83  -2.54
iter:   4 21:03:39  -186.363692c -4.82  -3.07
iter:   5 21:07:07  -186.363237c -5.44  -3.59
iter:   6 21:10:32  -186.362995c -5.77  -3.64
iter:   7 21:13:57  -186.362623c -5.67  -3.76
iter:   8 21:17:19  -186.362653c -6.15  -3.95
iter:   9 21:20:43  -186.362747c -6.41  -4.05c
iter:  10 21:24:08  -186.362274c -6.52  -4.14c
iter:  11 21:27:32  -186.362666c -6.49  -4.01c
iter:  12 21:30:58  -186.362522c -7.04  -4.29c
iter:  13 21:34:23  -186.362525c -7.28  -4.41c
iter:  14 21:37:49  -186.362531c -7.43c -4.46c

Converged after 14 iterations.

Dipole moment: (-31.764799, -0.521557, 0.040902) |e|*Ang

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

Kinetic:       -344.933445
Potential:      +65.708612
External:        +0.000000
XC:             +99.128587
Entropy (-ST):   -3.559221
Local:           -4.486675
--------------------------
Free energy:   -188.142142
Extrapolated:  -186.362531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46967    1.44009
  0   478     -0.45412    1.37533
  0   479     -0.45262    1.36886
  0   480     -0.42887    1.26212

  1   477     -0.40132    1.12985
  1   478     -0.39803    1.11364
  1   479     -0.38099    1.02897
  1   480     -0.37312    0.98962


Fermi level: -0.37520

No gap

Forces in eV/Ang:
  0 Pd   -0.00500   -0.00243   -0.00475
  1 Au    0.00346    0.00831    0.01075
  2 Au    0.00398    0.00656    0.00233
  3 Pd   -0.00083    0.01111   -0.01029
  4 Pd   -0.00178   -0.00443    0.00547
  5 Pd    0.01335   -0.00575   -0.00573
  6 Pd    0.00486    0.00199    0.02831
  7 Pd   -0.00303   -0.00376    0.01066
  8 Pd   -0.00021   -0.00689    0.00143
  9 Pd   -0.00628   -0.00822   -0.00209
 10 Pd   -0.00708   -0.01212    0.01597
 11 Pd    0.00484   -0.00145   -0.00369
 12 Pd    0.00564    0.00951   -0.00734
 13 Pd    0.00138    0.00764   -0.00122
 14 Au    0.00016   -0.00602   -0.00069
 15 Pd   -0.00096    0.00022    0.01089
 16 Au    0.00167    0.00475    0.02305
 17 Pd   -0.00515    0.00561    0.00704
 18 Pd   -0.00425   -0.00442   -0.00026
 19 Pd    0.00168   -0.00048   -0.00942
 20 Pd    0.00485    0.00664    0.00499
 21 Au   -0.00114   -0.00993    0.01620
 22 Pd   -0.01182    0.01171    0.00194
 23 Pd    0.00605    0.00501    0.02118
 24 Pd    0.00002    0.00466    0.01132
 25 Pd    0.01842    0.00170   -0.01131
 26 Pd    0.00689    0.00535   -0.01384
 27 Pd   -0.00348    0.00034   -0.00843
 28 Pd   -0.00211   -0.01200   -0.01867
 29 Pd   -0.00869   -0.00242   -0.02152
 30 Pd   -0.01014    0.00739   -0.01008
 31 Pd   -0.00307   -0.00102    0.00806
 32 Pd    0.00009   -0.00382   -0.02026
 33 Pd    0.00547    0.00408    0.00346
 34 Au    0.00615   -0.00635    0.03318
 35 Pd   -0.00269   -0.00122   -0.00820
 36 Pd    0.00603    0.00781    0.00095
 37 Pd    0.00903   -0.01241    0.01285
 38 Au   -0.00625    0.01104    0.00125
 39 Pd   -0.01002   -0.00224    0.00123
 40 Au   -0.01271   -0.00577    0.00339
 41 Pd    0.00445    0.01393    0.00400
 42 Pd    0.01451   -0.00402   -0.00905
 43 Pd   -0.00394   -0.00791   -0.00074
 44 Au   -0.00266    0.00286   -0.00728
 45 Pd   -0.00077   -0.00731    0.00622
 46 Pd   -0.00299   -0.00707   -0.01329
 47 Pd   -0.00205   -0.01181   -0.00630
 48 Au   -0.00851   -0.00253    0.01964
 49 Au   -0.00422    0.01039   -0.00012
 50 Pd    0.01126   -0.00796   -0.02914
 51 Pd    0.00715    0.00182   -0.01279
 52 Au    0.00323   -0.00666    0.03124
 53 Pd   -0.00864   -0.00176    0.00983
 54 Pd    0.00346    0.01301    0.00185
 55 Pd    0.00105   -0.00377   -0.00540
 56 Pd   -0.00916    0.00308   -0.00499
 57 Pd   -0.01102    0.00515    0.01283
 58 Pd    0.00101    0.00340    0.01195
 59 Pd   -0.00977   -0.00360    0.00521
 60 Au    0.00435    0.00035   -0.02206
 61 Pd    0.01345   -0.00900    0.02346
 62 Pd    0.00110    0.02042   -0.01397
 63 Pd   -0.00508   -0.00309   -0.00355

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.533    55.533   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    325.572   325.572   1.1% |
Hamiltonian:                                33.560     0.137   0.0% |
 Atomic:                                     5.169     2.845   0.0% |
  XC Correction:                             2.324     2.324   0.0% |
 Calculate atomic Hamiltonians:             20.903    20.903   0.1% |
 Communicate:                                0.048     0.048   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.120     0.120   0.0% |
 XC 3D grid:                                 7.181     7.181   0.0% |
LCAO initialization:                       290.947     0.433   0.0% |
 LCAO eigensolver:                          11.442     0.002   0.0% |
  Calculate projections:                     0.287     0.287   0.0% |
  DenseAtomicCorrection:                     0.158     0.158   0.0% |
  Distribute overlap matrix:                 0.443     0.443   0.0% |
  Orbital Layouts:                           1.504     1.504   0.0% |
  Potential matrix:                          8.984     8.984   0.0% |
  Sum over cells:                            0.064     0.064   0.0% |
 LCAO to grid:                             276.198   276.198   0.9% |
 Set positions (LCAO WFS):                   2.875     0.698   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.518     1.518   0.0% |
  ST tci:                                    0.530     0.530   0.0% |
  mktci:                                     0.124     0.124   0.0% |
PWDescriptor:                                0.710     0.710   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                               28486.582   920.364   3.1% ||
 Davidson:                               25181.899  5923.087  20.2% |-------|
  Apply H:                                1739.111  1718.527   5.9% |-|
   HMM T:                                   20.584    20.584   0.1% |
  Subspace diag:                          3955.257     0.037   0.0% |
   calc_h_matrix:                         2518.943   790.513   2.7% ||
    Apply H:                              1728.429  1708.299   5.8% |-|
     HMM T:                                 20.131    20.131   0.1% |
   diagonalize:                            112.946   112.946   0.4% |
   rotate_psi:                            1323.331  1323.331   4.5% |-|
  calc. matrices:                         8898.969  5476.878  18.7% |------|
   Apply H:                               3422.091  3380.933  11.5% |----|
    HMM T:                                  41.159    41.159   0.1% |
  diagonalize:                            1942.513  1942.513   6.6% |--|
  rotate_psi:                             2722.961  2722.961   9.3% |---|
 Density:                                 1498.838     0.007   0.0% |
  Atomic density matrices:                   3.609     3.609   0.0% |
  Mix:                                     542.437   542.437   1.9% ||
  Multipole moments:                         0.236     0.236   0.0% |
  Pseudo density:                          952.549   952.543   3.2% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              780.949     2.886   0.0% |
  Atomic:                                  123.602    68.184   0.2% |
   XC Correction:                           55.418    55.418   0.2% |
  Calculate atomic Hamiltonians:           488.257   488.257   1.7% ||
  Communicate:                               1.661     1.661   0.0% |
  Poisson:                                   2.121     2.121   0.0% |
  XC 3D grid:                              162.422   162.422   0.6% |
 Orthonormalize:                           104.532     0.003   0.0% |
  calc_s_matrix:                            16.420    16.420   0.1% |
  inverse-cholesky:                          2.568     2.568   0.0% |
  projections:                              58.913    58.913   0.2% |
  rotate_psi_s:                             26.629    26.629   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                     122.657   122.657   0.4% |
-------------------------------------------------------------------
Total:                                             29315.613 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 21:38:47 2023
