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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 12:38:15 2023
Arch:   x86_64
Pid:    91032
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: -13577760.494947

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: 254.40 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 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: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 12:44:02  -235.161662
iter:   2 12:45:58  -219.421894  -1.32  -1.20
iter:   3 12:47:55  -236.632335  -1.28  -1.26
iter:   4 12:49:49  -203.329907  -1.12  -1.24
iter:   5 12:51:43  -195.469172  -0.78  -1.42
iter:   6 12:53:40  -187.743636  -1.93  -1.74
iter:   7 12:55:36  -184.063304  -2.17  -1.80
iter:   8 12:57:36  -183.373382  -2.26  -1.86
iter:   9 13:00:16  -185.849363  -2.15  -1.92
iter:  10 13:03:02  -181.681652  -2.53  -1.90
iter:  11 13:05:48  -181.612304  -2.96  -2.06
iter:  12 13:08:35  -181.573277c -3.02  -2.12
iter:  13 13:11:18  -181.453572c -3.17  -2.18
iter:  14 13:14:03  -181.453156c -3.30  -2.33
iter:  15 13:16:54  -182.075028  -3.20  -2.42
iter:  16 13:19:42  -181.284956  -3.50  -2.30
iter:  17 13:22:29  -181.252067  -3.65  -2.64
iter:  18 13:25:21  -181.217055c -4.15  -2.80
iter:  19 13:28:10  -181.198841c -3.98  -2.89
iter:  20 13:31:02  -181.195482c -4.51  -3.04
iter:  21 13:33:47  -181.199588c -4.44  -3.10
iter:  22 13:36:34  -181.198126c -4.93  -3.06
iter:  23 13:39:20  -181.190093c -4.79  -3.13
iter:  24 13:42:08  -181.189334c -5.09  -3.30
iter:  25 13:44:57  -181.188524c -5.18  -3.32
iter:  26 13:47:43  -181.188624c -5.75  -3.46
iter:  27 13:50:35  -181.188473c -5.99  -3.51
iter:  28 13:53:27  -181.194984c -5.36  -3.56
iter:  29 13:56:19  -181.188494c -5.62  -3.37
iter:  30 13:59:10  -181.188203c -6.06  -3.88
iter:  31 14:02:01  -181.188302c -6.58  -3.91
iter:  32 14:04:52  -181.188208c -6.54  -4.02c
iter:  33 14:07:43  -181.188001c -6.66  -4.13c
iter:  34 14:10:33  -181.188148c -6.73  -4.22c
iter:  35 14:13:22  -181.187896c -7.18  -4.17c
iter:  36 14:16:12  -181.187757c -7.29  -4.33c
iter:  37 14:19:03  -181.187784c -7.35  -4.40c
iter:  38 14:21:52  -181.187637c -7.35  -4.50c
iter:  39 14:24:41  -181.187562c -7.97c -4.65c

Converged after 39 iterations.

Dipole moment: (-31.472994, 1.263956, 0.041760) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -307.072711
Potential:      +40.095427
External:        +0.000000
XC:             +91.985246
Entropy (-ST):   -3.508745
Local:           -4.441151
--------------------------
Free energy:   -182.941934
Extrapolated:  -181.187562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50528    1.42578
  0   470     -0.49706    1.39156
  0   471     -0.48878    1.35596
  0   472     -0.47526    1.29554

  1   469     -0.45599    1.20535
  1   470     -0.44623    1.15815
  1   471     -0.42455    1.05103
  1   472     -0.40474    0.95207


Fermi level: -0.41433

No gap

Forces in eV/Ang:
  0 Pd   -0.03572    0.10307   -0.04809
  1 Pd    0.08700   -0.12430    0.11280
  2 Pd    0.03470    0.11674   -0.03078
  3 Pd   -0.07602   -0.13127    0.09335
  4 Pd   -0.00728   -0.08954    0.23673
  5 Pd    0.13385    0.12093   -0.12780
  6 Pd    0.06004   -0.00985   -0.23883
  7 Pd   -0.07425    0.23738   -0.09982
  8 Au    0.28563   -0.26088   -0.20520
  9 Pd    0.39421    0.22340    0.07696
 10 Pd   -0.19965    0.17172   -0.16310
 11 Pd   -0.28734    0.18771    0.01421
 12 Pd    0.10918    0.01289   -0.10284
 13 Au   -0.18583    0.16621    0.46291
 14 Pd    0.10469   -0.00665   -0.03543
 15 Pd    0.07571   -0.11158    0.03248
 16 Pd   -0.00153    0.05689   -0.06680
 17 Au    0.00556   -0.00918   -0.45762
 18 Pd    0.07959    0.00681   -0.18029
 19 Au    0.23197    0.11282   -0.21140
 20 Pd    0.02101   -0.29415    0.07995
 21 Au   -0.25555    0.05471   -0.03251
 22 Pd   -0.14339   -0.09931    0.27667
 23 Pd   -0.09129   -0.28337    0.19062
 24 Pd   -0.14482    0.04461    0.23236
 25 Au   -0.05245   -0.17787    0.27435
 26 Pd    0.07577    0.03429    0.10829
 27 Pd   -0.14648   -0.06406    0.07744
 28 Pd    0.03938    0.03052    0.00761
 29 Pd    0.06560   -0.16915    0.07758
 30 Pd    0.05674    0.10124   -0.12143
 31 Pd   -0.04260    0.12826    0.07219
 32 Pd    0.08190   -0.10989    0.11056
 33 Pd    0.04774    0.14131    0.07682
 34 Pd   -0.08574   -0.13350    0.09764
 35 Pd   -0.08972   -0.15164    0.04108
 36 Pd    0.00563    0.12251   -0.13385
 37 Pd    0.01923    0.02493   -0.12634
 38 Pd   -0.06823    0.06031   -0.22907
 39 Au    0.27357    0.13012   -0.23988
 40 Pd   -0.03869    0.02280   -0.09032
 41 Pd   -0.20069   -0.18538   -0.19160
 42 Au   -0.10163    0.38700   -0.22914
 43 Pd    0.03455    0.07631   -0.04724
 44 Au   -0.11719   -0.06167    0.78690
 45 Pd   -0.13095    0.12323    0.07261
 46 Pd    0.03000    0.05224    0.10584
 47 Pd   -0.00421   -0.00383    0.04312
 48 Pd   -0.15075    0.06363   -0.07512
 49 Au   -0.09426   -0.16936   -0.42813
 50 Au    0.10485    0.19117   -0.44939
 51 Pd    0.01541    0.00937    0.04469
 52 Pd    0.11480    0.00948    0.19908
 53 Pd   -0.00148    0.06690    0.06044
 54 Pd    0.02877   -0.15528    0.07814
 55 Pd    0.01010    0.00969   -0.04319
 56 Au   -0.15097   -0.22515   -0.03553
 57 Pd    0.11878   -0.10668   -0.12201
 58 Pd    0.20581   -0.00898   -0.05643
 59 Pd   -0.01007   -0.04947   -0.01449
 60 Au    0.06393   -0.09838    0.25675
 61 Pd    0.08981   -0.03054    0.21788
 62 Pd   -0.12820   -0.08079    0.04225

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698700    0.010307    9.995191    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129736    2.444942   10.011280    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543270    0.011674    9.996922    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950963    2.444245   10.009335    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376602    3.267542   12.340506    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971950    0.831217   12.304052    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545805    3.275511   12.292949    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113611    0.842862   12.306851    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.568363    1.612160   14.613146    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.997986    4.117961   14.641361    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357364    1.655420   14.617356    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.767360    4.114392   14.635086    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225776    4.916033   16.940214    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.777511    2.473993   16.996789    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.969034    2.456707   16.946955    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547372    4.903586   10.003248    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958412    7.377806    9.993320    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377885    4.913826    9.954238    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.804053    7.372797    9.981971    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.238055    8.202522   12.295693    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.798195    5.704453   12.324827    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.351775    8.196711   12.313582    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.944226    5.723937   12.344499    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.368200    6.524655   14.652728    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.781612    9.014825   14.656901    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.209613    6.535205   14.661101    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.641199    9.013793   14.644494    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.362682   -0.006406   16.958242    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.637561    7.375168   16.951259    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546360   -0.016915   16.958256    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801768    7.382241   16.938355    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.373069    0.012826   10.007219    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.804284    2.446383   10.011056    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.869517    0.014131   10.007682    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.274933    2.444022   10.009764    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.693300    3.261332   12.320940    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284070    0.831375   12.303448    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.216781    3.278989   12.304198    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.789271    0.825155   12.293926    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.242215    1.651260   14.609677    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.629753    4.097900   14.624633    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.682202    1.619710   14.614506    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.110873    4.134320   14.610751    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.543256    4.922375   16.945774    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.109317    2.451205   17.029188    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.689177    4.927067   16.957759    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.286507    2.462596   16.961082    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214437    4.914361   10.004312    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.618548    7.378479    9.992488    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.692846    4.897808    9.957187    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.131521    7.391233    9.955061    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.541342    8.192177   12.321302    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.132516    5.734816   12.336741    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052239    8.197930   12.322877    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636499    5.718340   12.324646    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053397    6.553961   14.629346    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.456055    8.987849   14.630112    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.551679    6.542324   14.621465    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.979146    9.009466   14.628022    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.701265   -0.004947   16.949049    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.964958    7.362278   16.976173    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.873724   -0.003054   16.972286    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.108216    7.364037   16.954723    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:28:38  -185.309788  -1.74
iter:   2 14:31:14  -197.792723  -1.77  -2.01
iter:   3 14:33:48  -182.697572  -2.23  -1.74
iter:   4 14:36:30  -181.662050  -2.90  -2.28
iter:   5 14:39:11  -181.556677  -3.37  -2.55
iter:   6 14:41:46  -181.467104c -3.51  -2.63
iter:   7 14:44:21  -181.434468c -3.82  -2.76
iter:   8 14:47:03  -181.415199c -3.85  -2.89
iter:   9 14:49:48  -181.410925c -4.45  -3.07
iter:  10 14:52:25  -181.410030c -4.91  -3.15
iter:  11 14:54:58  -181.415100c -5.06  -3.19
iter:  12 14:57:36  -181.405728c -4.87  -3.15
iter:  13 15:00:19  -181.405757c -5.05  -3.32
iter:  14 15:03:04  -181.405051c -5.47  -3.46
iter:  15 15:05:42  -181.404424c -5.79  -3.49
iter:  16 15:08:18  -181.404566c -5.82  -3.58
iter:  17 15:10:59  -181.407309c -5.64  -3.58
iter:  18 15:13:41  -181.403657c -5.78  -3.49
iter:  19 15:16:23  -181.403707c -6.09  -3.73
iter:  20 15:19:01  -181.403530c -6.31  -3.85
iter:  21 15:21:34  -181.403454c -6.33  -3.89
iter:  22 15:24:17  -181.403494c -6.34  -3.98
iter:  23 15:26:59  -181.404025c -6.46  -4.04c
iter:  24 15:29:45  -181.403489c -6.90  -3.95
iter:  25 15:32:27  -181.403618c -7.22  -4.14c
iter:  26 15:35:13  -181.403601c -7.03  -4.18c
iter:  27 15:37:57  -181.403683c -7.06  -4.25c
iter:  28 15:40:40  -181.403721c -7.31  -4.33c
iter:  29 15:43:22  -181.403850c -7.61c -4.41c

Converged after 29 iterations.

Dipole moment: (-32.865435, 0.903417, 0.039821) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -318.733725
Potential:      +49.817236
External:        +0.000000
XC:             +93.692065
Entropy (-ST):   -3.512417
Local:           -4.423218
--------------------------
Free energy:   -183.160058
Extrapolated:  -181.403850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51042    1.42518
  0   470     -0.49948    1.37933
  0   471     -0.49086    1.34188
  0   472     -0.47871    1.28715

  1   469     -0.46111    1.20455
  1   470     -0.45172    1.15916
  1   471     -0.43224    1.06302
  1   472     -0.41308    0.96731


Fermi level: -0.41962

No gap

Forces in eV/Ang:
  0 Pd    0.00964    0.03271   -0.05026
  1 Pd   -0.00087   -0.03946    0.00982
  2 Pd   -0.00851    0.06025   -0.05887
  3 Pd    0.03156   -0.02044    0.01935
  4 Pd    0.00245    0.04515   -0.04348
  5 Pd    0.05834    0.02355   -0.09113
  6 Pd    0.03212    0.01654    0.00469
  7 Pd   -0.00450    0.00005   -0.01994
  8 Au   -0.17236    0.17093    0.07454
  9 Pd   -0.00421    0.00226    0.13315
 10 Pd    0.18809    0.03024    0.03522
 11 Pd   -0.03062   -0.07480    0.13557
 12 Pd    0.04545   -0.05623   -0.00895
 13 Au   -0.02006    0.02328    0.10657
 14 Pd   -0.04974   -0.00351   -0.06066
 15 Pd   -0.00105    0.00153    0.03480
 16 Pd    0.01151   -0.00444   -0.01690
 17 Au   -0.01224   -0.02908   -0.15543
 18 Pd   -0.00365    0.00680   -0.03145
 19 Au   -0.09495   -0.00439    0.08846
 20 Pd   -0.05179   -0.01338   -0.02973
 21 Au    0.11776   -0.07629   -0.02442
 22 Pd    0.04519   -0.07479   -0.02123
 23 Pd   -0.00998   -0.00987    0.12958
 24 Pd    0.00542   -0.06851   -0.05007
 25 Au   -0.02513    0.08775   -0.07935
 26 Pd   -0.02917   -0.08850    0.00585
 27 Pd   -0.01111    0.01158    0.01330
 28 Pd    0.03749    0.01473    0.03040
 29 Pd    0.01443   -0.01930    0.05994
 30 Pd    0.00970    0.04435   -0.01120
 31 Pd   -0.02848    0.02879    0.00273
 32 Pd   -0.01020    0.01017    0.05420
 33 Pd    0.03724    0.04288    0.02502
 34 Pd   -0.01756   -0.04311    0.00646
 35 Pd   -0.02207    0.02208   -0.06144
 36 Pd   -0.04424    0.00938   -0.11497
 37 Pd   -0.04049    0.02058   -0.04710
 38 Pd    0.01220   -0.00222    0.00439
 39 Au   -0.20145    0.00171    0.07383
 40 Pd   -0.02578   -0.01551   -0.02364
 41 Pd    0.17630    0.05547    0.06420
 42 Au    0.08439   -0.25666    0.13684
 43 Pd   -0.02920   -0.02854   -0.08434
 44 Au    0.02159    0.00711    0.17375
 45 Pd   -0.03593    0.02237    0.01228
 46 Pd   -0.02735    0.02416    0.02177
 47 Pd   -0.01368    0.00485    0.01567
 48 Pd    0.02079   -0.01127   -0.06464
 49 Au    0.02593   -0.01841   -0.15694
 50 Au   -0.01711    0.01523   -0.18154
 51 Pd   -0.07486    0.02117   -0.04274
 52 Pd   -0.04355    0.08497   -0.24157
 53 Pd    0.05960   -0.03649   -0.10326
 54 Pd    0.07227   -0.04465   -0.02653
 55 Pd   -0.09230    0.03829   -0.01335
 56 Au    0.10172    0.11453    0.06418
 57 Pd    0.12046    0.08111    0.08310
 58 Pd   -0.03277   -0.08737    0.06739
 59 Pd   -0.02332    0.00390    0.02342
 60 Au   -0.00838   -0.04025    0.12246
 61 Pd   -0.00814    0.02300   -0.00593
 62 Pd   -0.02717   -0.04218   -0.00025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699023    0.015350    9.989383    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131180    2.438860   10.014233    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543040    0.019677    9.990568    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952742    2.439918   10.012887    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376715    3.270426   12.340377    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980063    0.835669   12.292807    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550032    3.276970   12.289213    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111861    0.847041   12.303126    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.556368    1.624449   14.616897    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.004503    4.122113   14.655862    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372424    1.661426   14.617965    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.759284    4.110307   14.648721    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232184    4.910707   16.937521    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.772263    2.479215   17.015452    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.965963    2.456243   16.940343    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548600    4.901775   10.007255    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959521    7.378367    9.990477    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.376774    4.910793    9.930844    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.805093    7.373588    9.975696    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.232759    8.204073   12.300709    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.793450    5.697959   12.323299    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.358907    8.190141   12.310599    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.946167    5.714807   12.347269    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365609    6.518698   14.668874    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.779600    9.008845   14.656043    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.206209    6.540741   14.658090    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639651    9.005658   14.646976    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.359009   -0.006389   16.960917    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.641954    7.377159   16.954394    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.548939   -0.021795   16.965538    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803723    7.388400   16.935114    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.369509    0.017924   10.008759    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.804717    2.445455   10.018352    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.874033    0.020849   10.011503    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.271692    2.437418   10.012119    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.689543    3.260845   12.315596    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.279801    0.834455   12.289742    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.213122    3.281459   12.297326    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.789276    0.825997   12.290331    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.227135    1.653717   14.612749    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.626528    4.096770   14.620711    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.696079    1.621927   14.617475    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.117418    4.115784   14.620232    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.540981    4.920898   16.936617    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.109388    2.450822   17.060180    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.683326    4.931443   16.960248    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284334    2.465900   16.965093    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213012    4.914773   10.006617    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.617950    7.378485    9.984784    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.693749    4.893011    9.934162    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.131675    7.396098    9.929235    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534221    8.194432   12.317868    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130235    5.743372   12.316391    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058098    8.195504   12.313745    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.644141    5.711201   12.323401    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.044462    6.557912   14.627268    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.463443    8.995198   14.635824    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.565661    6.548456   14.627524    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.979530    9.000681   14.633683    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.698786   -0.005431   16.951106    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.965255    7.356574   16.992779    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.874500   -0.001320   16.975532    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.103279    7.358452   16.955441    ( 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 15:47:21  -182.349406  -2.45
iter:   2 15:50:05  -183.892392  -2.51  -2.32
iter:   3 15:52:50  -182.187170  -2.80  -2.15
iter:   4 15:55:34  -181.492491  -3.69  -2.39
iter:   5 15:58:20  -181.466241  -4.35  -2.96
iter:   6 16:01:06  -181.461715c -4.65  -3.12
iter:   7 16:03:50  -181.460737c -4.76  -3.20
iter:   8 16:06:29  -181.455858c -4.76  -3.28
iter:   9 16:09:08  -181.455130c -5.40  -3.51
iter:  10 16:11:48  -181.456150c -5.83  -3.54
iter:  11 16:14:31  -181.454721c -5.59  -3.55
iter:  12 16:17:17  -181.454747c -5.91  -3.69
iter:  13 16:20:01  -181.454690c -6.02  -3.85
iter:  14 16:23:00  -181.454675c -6.46  -3.91
iter:  15 16:25:49  -181.454494c -6.56  -3.96
iter:  16 16:28:33  -181.455105c -6.54  -3.99
iter:  17 16:31:23  -181.454435c -6.44  -3.94
iter:  18 16:34:13  -181.454520c -6.64  -4.23c
iter:  19 16:36:57  -181.454460c -7.08  -4.34c
iter:  20 16:39:44  -181.454429c -7.30  -4.43c
iter:  21 16:42:35  -181.454403c -7.48c -4.50c

Converged after 21 iterations.

Dipole moment: (-32.170061, -0.302552, 0.036706) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -322.566441
Potential:      +52.922425
External:        +0.000000
XC:             +94.436843
Entropy (-ST):   -3.511315
Local:           -4.491572
--------------------------
Free energy:   -183.210060
Extrapolated:  -181.454403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51302    1.41819
  0   470     -0.50254    1.37402
  0   471     -0.49498    1.34105
  0   472     -0.48360    1.28981

  1   469     -0.46426    1.19897
  1   470     -0.45591    1.15856
  1   471     -0.43636    1.06210
  1   472     -0.41740    0.96740


Fermi level: -0.42392

No gap

Forces in eV/Ang:
  0 Pd    0.02462   -0.01939   -0.04853
  1 Pd   -0.01393    0.01198   -0.03023
  2 Pd   -0.01707   -0.01576   -0.04075
  3 Pd    0.03420    0.03364   -0.04133
  4 Pd    0.00172    0.06374   -0.04533
  5 Pd   -0.01492   -0.02269    0.07903
  6 Pd   -0.00333    0.03105    0.06971
  7 Pd    0.01381   -0.04911    0.02312
  8 Au   -0.00358    0.01117    0.05519
  9 Pd   -0.04917   -0.04501    0.08653
 10 Pd    0.02103   -0.04277    0.04853
 11 Pd    0.04783   -0.02435    0.10629
 12 Pd    0.02055   -0.01021    0.00081
 13 Au   -0.00185   -0.01123    0.08840
 14 Pd   -0.05836   -0.01682   -0.02728
 15 Pd   -0.00901    0.01814   -0.00322
 16 Pd    0.00972   -0.01053    0.00788
 17 Au   -0.00758   -0.00812   -0.08559
 18 Pd   -0.00121    0.00967   -0.00356
 19 Au   -0.01808   -0.01363    0.00309
 20 Pd   -0.03789    0.02083   -0.02311
 21 Au    0.02498   -0.04832    0.00024
 22 Pd    0.05153   -0.01162   -0.04927
 23 Pd    0.03127    0.02844    0.07140
 24 Pd    0.01537    0.00352   -0.05479
 25 Au   -0.02979   -0.00643   -0.07809
 26 Pd   -0.01257    0.05716   -0.04181
 27 Pd    0.02059    0.02933    0.00199
 28 Pd   -0.00212   -0.00544    0.04813
 29 Pd   -0.00838    0.03066    0.02148
 30 Pd    0.01900    0.01519    0.03633
 31 Pd    0.00414   -0.01643   -0.04847
 32 Pd   -0.02623    0.03211   -0.00865
 33 Pd   -0.00241   -0.01938   -0.03992
 34 Pd    0.00717    0.02463   -0.06263
 35 Pd    0.02512    0.06546   -0.03237
 36 Pd   -0.00708   -0.04546    0.07271
 37 Pd   -0.03819    0.01716    0.03926
 38 Pd    0.01493   -0.01996    0.05613
 39 Au    0.00245   -0.00881    0.06483
 40 Pd   -0.00178   -0.03503   -0.01203
 41 Pd    0.01227    0.02044    0.08222
 42 Au    0.00803   -0.02191    0.02500
 43 Pd   -0.04489   -0.03672   -0.01809
 44 Au    0.00911   -0.00012    0.12128
 45 Pd    0.00635   -0.01863   -0.00779
 46 Pd   -0.02000   -0.00279   -0.01482
 47 Pd   -0.00003    0.01640   -0.00445
 48 Pd    0.01532   -0.01010   -0.01473
 49 Au    0.01712   -0.00216   -0.10404
 50 Au   -0.01435    0.00766   -0.13595
 51 Pd   -0.00660   -0.00998   -0.04566
 52 Pd   -0.02594    0.00767   -0.09424
 53 Pd    0.01802   -0.02201   -0.07161
 54 Pd    0.02629    0.01519   -0.06633
 55 Pd    0.04516   -0.03355   -0.04099
 56 Au    0.02838    0.03813    0.03538
 57 Pd   -0.03837    0.01947    0.02009
 58 Pd   -0.01817    0.01049    0.02066
 59 Pd   -0.01448    0.01941    0.01525
 60 Au   -0.02190   -0.00376    0.12022
 61 Pd   -0.01861    0.02498   -0.00694
 62 Pd    0.00646   -0.01386   -0.00777

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702203    0.015479    9.980247    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130478    2.437181   10.012137    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540899    0.021578    9.982363    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957521    2.441791   10.009425    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376943    3.279502   12.335837    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.982233    0.835238   12.297961    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551691    3.281637   12.295427    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112506    0.843743   12.304047    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.552923    1.629188   14.624423    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.003174    4.119258   14.673768    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379999    1.659279   14.623609    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.760508    4.106645   14.668500    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238232    4.907278   16.935864    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.768672    2.480922   17.037831    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.957628    2.453769   16.933799    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548393    4.902728   10.008658    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961256    7.377565    9.989940    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.375350    4.908425    9.906963    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.805876    7.375243    9.971498    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.229735    8.203625   12.301757    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.786619    5.696177   12.320125    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.363439    8.181402   12.309212    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.952879    5.708914   12.343638    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.368132    6.518217   14.686175    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.779883    9.007191   14.649920    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.200516    6.540949   14.648265    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.637848    9.010219   14.643116    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.359307   -0.002892   16.962774    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.643706    7.377439   16.962130    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.549295   -0.020792   16.971857    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.807421    7.393582   16.937851    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368342    0.018637   10.003392    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.801933    2.448638   10.020874    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.875851    0.021910   10.008230    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.270773    2.437155   10.005361    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.690784    3.268380   12.309389    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.277169    0.830444   12.293019    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.206677    3.284909   12.298953    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790819    0.824072   12.294855    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.223169    1.654391   14.621057    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.624732    4.091791   14.616927    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702004    1.624328   14.628379    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.120465    4.107919   14.625890    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.534303    4.915907   16.930192    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.109860    2.450245   17.094060    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.680947    4.931537   16.960693    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.280986    2.467207   16.965434    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.212405    4.917101   10.007239    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.618758    7.377559    9.979212    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.695776    4.889670    9.908164    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.130515    7.400344    9.897709    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.530565    8.194074   12.310684    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.126609    5.747915   12.296908    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062858    8.192028   12.300902    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.650924    5.709319   12.314566    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.046940    6.555098   14.620678    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.469220    9.001770   14.642617    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.566977    6.552829   14.631849    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.978616    8.998471   14.638355    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.695787   -0.003364   16.953876    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.962876    7.353120   17.017214    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.872923    0.002511   16.977352    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.101302    7.353815   16.954973    ( 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 16:46:42  -182.128175  -2.55
iter:   2 16:49:14  -182.037382  -2.74  -2.37
iter:   3 16:52:01  -182.298652c -3.15  -2.52
iter:   4 16:54:48  -181.497692  -3.74  -2.33
iter:   5 16:57:35  -181.489470  -4.61  -3.09
iter:   6 17:00:21  -181.484770c -4.54  -3.18
iter:   7 17:03:08  -181.482599c -4.95  -3.32
iter:   8 17:05:57  -181.481737c -5.27  -3.48
iter:   9 17:08:46  -181.481680c -5.74  -3.55
iter:  10 17:11:36  -181.481221c -5.48  -3.64
iter:  11 17:14:24  -181.483042c -5.75  -3.81
iter:  12 17:17:06  -181.481139c -6.16  -3.65
iter:  13 17:19:51  -181.481186c -6.54  -3.93
iter:  14 17:22:34  -181.480912c -6.56  -4.00c
iter:  15 17:25:16  -181.480975c -6.57  -4.11c
iter:  16 17:27:51  -181.480798c -6.81  -4.18c
iter:  17 17:30:39  -181.480872c -7.08  -4.32c
iter:  18 17:33:19  -181.480685c -6.89  -4.29c
iter:  19 17:36:06  -181.480801c -7.17  -4.19c
iter:  20 17:38:46  -181.480742c -7.40  -4.54c
iter:  21 17:41:31  -181.480785c -7.67c -4.66c

Converged after 21 iterations.

Dipole moment: (-32.846875, -1.134217, 0.036856) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -327.503715
Potential:      +56.948903
External:        +0.000000
XC:             +95.331457
Entropy (-ST):   -3.505372
Local:           -4.504745
--------------------------
Free energy:   -183.233472
Extrapolated:  -181.480785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51620    1.41487
  0   470     -0.50618    1.37254
  0   471     -0.49894    1.34093
  0   472     -0.48724    1.28829

  1   469     -0.46638    1.19002
  1   470     -0.45965    1.15739
  1   471     -0.43929    1.05686
  1   472     -0.42068    0.96388


Fermi level: -0.42791

No gap

Forces in eV/Ang:
  0 Pd    0.00386   -0.02541    0.00665
  1 Pd    0.00481    0.02610   -0.00789
  2 Pd    0.00938   -0.02675    0.00781
  3 Pd   -0.00641    0.01894   -0.00710
  4 Pd   -0.00835    0.00484    0.02079
  5 Pd   -0.02196   -0.00252    0.03717
  6 Pd   -0.00773   -0.00412    0.04193
  7 Pd   -0.00045   -0.00909    0.01486
  8 Au    0.01188   -0.04191    0.02427
  9 Pd    0.00197   -0.00632   -0.01593
 10 Pd   -0.03689   -0.00544    0.02601
 11 Pd    0.01317   -0.00350    0.03195
 12 Pd    0.00494    0.03054    0.00233
 13 Au   -0.00598   -0.01911    0.05178
 14 Pd   -0.01511   -0.02179    0.04110
 15 Pd   -0.00820    0.01594   -0.02994
 16 Pd   -0.00160   -0.01121    0.00166
 17 Au    0.00794    0.02546   -0.03296
 18 Pd   -0.00092   -0.00520   -0.00516
 19 Au    0.04492   -0.01877   -0.06412
 20 Pd   -0.00302    0.01210   -0.01159
 21 Au   -0.04500   -0.00010    0.01277
 22 Pd    0.00376    0.02496    0.00651
 23 Pd   -0.01885    0.01449    0.02496
 24 Pd    0.00767    0.03229    0.00251
 25 Au    0.05069   -0.02515   -0.00591
 26 Pd    0.02327    0.01092   -0.00891
 27 Pd    0.01050    0.00885    0.00222
 28 Pd   -0.01981   -0.00344   -0.03444
 29 Pd   -0.01960    0.02300   -0.00829
 30 Pd    0.02005    0.00677    0.02827
 31 Pd    0.00645   -0.01118   -0.02433
 32 Pd   -0.00634    0.01201   -0.00890
 33 Pd   -0.01318   -0.01953   -0.03175
 34 Pd    0.00517    0.02663   -0.01601
 35 Pd    0.02116    0.01078   -0.01664
 36 Pd    0.03431   -0.01249    0.06316
 37 Pd    0.00020   -0.01479    0.04662
 38 Pd   -0.00241    0.00107    0.02344
 39 Au    0.05601    0.00338    0.03318
 40 Pd    0.02456    0.00861   -0.01860
 41 Pd   -0.03314    0.00650    0.03752
 42 Au   -0.04157    0.05502   -0.03805
 43 Pd   -0.03250   -0.00632    0.04578
 44 Au   -0.02087   -0.00381    0.05159
 45 Pd    0.01454   -0.03473   -0.02331
 46 Pd    0.00435   -0.00772    0.00550
 47 Pd    0.00504    0.01250   -0.01504
 48 Pd    0.00849   -0.00403   -0.00902
 49 Au    0.00359    0.01800   -0.06155
 50 Au   -0.00116   -0.00927   -0.07871
 51 Pd    0.01696   -0.03903   -0.02936
 52 Pd    0.01972   -0.01791   -0.01066
 53 Pd    0.00357    0.00789   -0.02107
 54 Pd   -0.02016    0.02972   -0.05971
 55 Pd    0.02957   -0.00944   -0.03587
 56 Au   -0.03696   -0.04806   -0.02572
 57 Pd   -0.03885   -0.01415   -0.03444
 58 Pd    0.00917    0.00485    0.01508
 59 Pd    0.00028    0.00255    0.00938
 60 Au   -0.02129    0.01857    0.04946
 61 Pd   -0.00794    0.00087    0.01931
 62 Pd    0.01004    0.01100   -0.01099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703425    0.013291    9.978119    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131115    2.438967   10.011225    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541555    0.020220    9.980390    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958175    2.443764   10.008538    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375978    3.282652   12.337095    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.981517    0.835644   12.301193    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551902    3.282347   12.301447    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112307    0.842492   12.305409    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.550371    1.628228   14.630164    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.003909    4.118460   14.678344    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380724    1.659264   14.628396    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.761070    4.104183   14.679357    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241260    4.909197   16.935424    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.766398    2.479732   17.051932    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.953251    2.450479   16.936261    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547461    4.904706   10.006037    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961641    7.376026    9.989515    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.375811    4.910488    9.893821    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.805989    7.375069    9.968961    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.233096    8.201322   12.295512    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783814    5.696434   12.317559    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.360827    8.178111   12.309923    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.955343    5.709007   12.343873    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365807    6.519120   14.695930    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.780719    9.009439   14.648427    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.205129    6.539496   14.644437    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639916    9.010449   14.641647    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.360112   -0.000999   16.963869    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.642498    7.377466   16.959961    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547375   -0.018524   16.973543    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.810968    7.396636   16.941391    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368183    0.018307    9.999559    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.800556    2.450740   10.021718    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.875500    0.020950   10.004382    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.270662    2.439165   10.002455    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.692968    3.271323   12.304809    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.279972    0.828610   12.298599    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.204607    3.284223   12.303746    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790942    0.823925   12.298255    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.225359    1.655254   14.627972    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.626803    4.091637   14.613150    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702616    1.626487   14.636198    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.117559    4.108218   14.624860    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528379    4.913686   16.932688    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.107582    2.449695   17.112513    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.681220    4.927975   16.958288    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.280339    2.467152   16.966917    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.212599    4.919206   10.005922    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.620139    7.376755    9.975386    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.697007    4.890526    9.891068    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.129978    7.400724    9.876818    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.530308    8.189620   12.304768    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127643    5.748504   12.286765    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.065571    8.191667   12.293604    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.651392    5.711335   12.304981    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048986    6.554301   14.614552    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.467697    8.999142   14.642064    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.565395    6.553523   14.630001    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.979270    8.996619   14.642561    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.694703   -0.002675   16.956081    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.959702    7.353667   17.031339    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871635    0.003800   16.980436    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.101293    7.353186   16.953590    ( 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 17:45:25  -181.774308  -3.02
iter:   2 17:48:09  -182.756506  -3.00  -2.57
iter:   3 17:50:53  -181.703719  -3.22  -2.29
iter:   4 17:53:39  -181.497548  -4.21  -2.65
iter:   5 17:56:23  -181.495689c -4.88  -3.33
iter:   6 17:59:14  -181.493033c -5.19  -3.36
iter:   7 18:01:59  -181.491629c -5.15  -3.49
iter:   8 18:04:51  -181.491370c -5.73  -3.70
iter:   9 18:07:41  -181.491834c -6.06  -3.75
iter:  10 18:10:31  -181.491204c -6.13  -3.83
iter:  11 18:13:22  -181.491203c -5.94  -3.79
iter:  12 18:16:12  -181.491139c -6.69  -4.14c
iter:  13 18:19:02  -181.491064c -6.94  -4.20c
iter:  14 18:21:52  -181.490868c -6.65  -4.24c
iter:  15 18:24:42  -181.490966c -7.01  -4.43c
iter:  16 18:27:32  -181.490761c -7.19  -4.41c
iter:  17 18:30:24  -181.490836c -7.53c -4.54c

Converged after 17 iterations.

Dipole moment: (-33.275424, -1.308518, 0.037180) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -331.004484
Potential:      +59.864176
External:        +0.000000
XC:             +95.906461
Entropy (-ST):   -3.501634
Local:           -4.506172
--------------------------
Free energy:   -183.241652
Extrapolated:  -181.490836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51836    1.41183
  0   470     -0.50930    1.37350
  0   471     -0.50158    1.33981
  0   472     -0.48974    1.28645

  1   469     -0.46821    1.18491
  1   470     -0.46243    1.15682
  1   471     -0.44168    1.05436
  1   472     -0.42307    0.96135


Fermi level: -0.43080

No gap

Forces in eV/Ang:
  0 Pd   -0.00648   -0.00806    0.02759
  1 Pd    0.01007    0.01089    0.00376
  2 Pd    0.01124   -0.00824    0.01324
  3 Pd   -0.01639    0.01094    0.01315
  4 Pd   -0.00357   -0.00950    0.01980
  5 Pd   -0.01728    0.00193    0.01431
  6 Pd   -0.00242   -0.01216    0.00825
  7 Pd    0.00132   -0.00447    0.00792
  8 Au    0.01544   -0.02473    0.00697
  9 Pd   -0.00862    0.00562   -0.03171
 10 Pd   -0.03568   -0.00089    0.01313
 11 Pd    0.00452    0.02086   -0.00842
 12 Pd   -0.00318    0.02553    0.00811
 13 Au    0.00415   -0.00960    0.02197
 14 Pd   -0.00305   -0.01004    0.05353
 15 Pd    0.00927   -0.00070   -0.02071
 16 Pd   -0.00590   -0.00325   -0.00720
 17 Au    0.00403    0.01317    0.00838
 18 Pd   -0.00469   -0.00052   -0.00643
 19 Au    0.01484    0.00053   -0.02392
 20 Pd    0.00749    0.00217    0.01522
 21 Au   -0.01302    0.02137    0.02258
 22 Pd   -0.00850    0.00795    0.00680
 23 Pd    0.00303    0.00858    0.00374
 24 Pd    0.01105   -0.00360    0.00066
 25 Au    0.00437   -0.01076   -0.00578
 26 Pd    0.00826    0.00181   -0.01381
 27 Pd    0.00041   -0.01449    0.00324
 28 Pd   -0.00282    0.00116   -0.03756
 29 Pd   -0.01176    0.00507   -0.00610
 30 Pd    0.01012    0.00052    0.00410
 31 Pd    0.00612    0.00446   -0.00385
 32 Pd    0.00295    0.00194    0.00282
 33 Pd   -0.00585   -0.00188   -0.00176
 34 Pd    0.00184    0.00693    0.01554
 35 Pd    0.00411   -0.00232   -0.01584
 36 Pd    0.01677    0.00334    0.02841
 37 Pd    0.01604   -0.01662    0.02441
 38 Pd    0.00811    0.00323    0.00541
 39 Au    0.02941   -0.01568    0.01063
 40 Pd    0.01385    0.01767   -0.01971
 41 Pd   -0.02812    0.00116    0.00257
 42 Au   -0.01258    0.04788   -0.03361
 43 Pd   -0.01891    0.00553    0.03404
 44 Au   -0.01639   -0.00033    0.00868
 45 Pd    0.00741   -0.01112   -0.01903
 46 Pd    0.00068   -0.00074    0.02178
 47 Pd    0.00127   -0.00765   -0.01389
 48 Pd    0.00702    0.00474   -0.02779
 49 Au   -0.00520    0.01003   -0.02057
 50 Au    0.00635   -0.00354   -0.02728
 51 Pd    0.00365   -0.01226   -0.01768
 52 Pd    0.01163   -0.02012    0.00619
 53 Pd    0.00856    0.01295   -0.01265
 54 Pd   -0.00958    0.00165   -0.03625
 55 Pd    0.01938   -0.00587   -0.03046
 56 Au   -0.01282   -0.02590   -0.03835
 57 Pd   -0.01920   -0.02795   -0.01879
 58 Pd   -0.00168    0.00241    0.00715
 59 Pd    0.00459   -0.01040    0.01203
 60 Au   -0.01439    0.01558   -0.00023
 61 Pd   -0.00899   -0.01116    0.01530
 62 Pd   -0.00486    0.01241   -0.01031

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703065    0.011807    9.980718    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132536    2.440653   10.011395    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543075    0.019187    9.980973    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956588    2.445823   10.010062    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375292    3.282930   12.339341    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979347    0.836041   12.303605    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551876    3.281168   12.304588    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112522    0.841162   12.306828    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.550098    1.626406   14.633638    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.002343    4.118700   14.676768    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377959    1.659086   14.632065    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.761964    4.105561   14.682673    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242038    4.912597   16.936423    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.766332    2.478191   17.059649    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.950913    2.448175   16.943580    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548440    4.905247   10.002835    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961078    7.375079    9.988323    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.376312    4.912480    9.890112    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.805278    7.375078    9.967227    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.234805    8.200681   12.291698    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783461    5.696935   12.318623    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.359825    8.179269   12.313025    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.955554    5.709385   12.344236    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365830    6.520744   14.700335    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.782677    9.008789   14.647236    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.206407    6.538554   14.641352    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.641154    9.010228   14.639120    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.360444   -0.002263   16.964682    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.642158    7.377730   16.954793    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545341   -0.017207   16.973763    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.813392    7.397897   16.942958    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368771    0.018974    9.997823    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.800349    2.451850   10.022732    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.874926    0.020696   10.003204    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.270807    2.440396   10.003586    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.694031    3.272372   12.300708    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282491    0.828404   12.303260    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205732    3.282033   12.308117    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.792349    0.824169   12.300299    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.227901    1.653161   14.632300    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.628977    4.093695   14.609253    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.700715    1.627907   14.639598    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.116045    4.112163   14.621516    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.523778    4.913403   16.937118    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.105081    2.449619   17.120087    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.682070    4.925637   16.955104    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.279879    2.467229   16.970381    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.212690    4.918774   10.003777    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.621810    7.377029    9.969921    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.696969    4.892015    9.882246    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.130436    7.400422    9.865749    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.529979    8.187012   12.300200    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.128870    5.746698   12.282240    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.068093    8.192872   12.288660    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.651015    5.711766   12.296978    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051546    6.553457   14.608504    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.466790    8.996368   14.637430    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.563224    6.550736   14.627935    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.978657    8.995742   14.645351    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.694781   -0.003789   16.958606    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.956705    7.355605   17.036403    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869841    0.002931   16.983089    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.100445    7.354317   16.951756    ( 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 18:34:37  -181.556179  -3.41
iter:   2 18:37:27  -181.821801  -3.58  -2.91
iter:   3 18:40:20  -181.541314c -3.86  -2.56
iter:   4 18:42:56  -181.497810c -4.78  -2.96
iter:   5 18:45:24  -181.497332c -5.38  -3.56
iter:   6 18:47:58  -181.496341c -5.51  -3.64
iter:   7 18:50:36  -181.496198c -5.68  -3.77
iter:   8 18:53:17  -181.496023c -6.19  -3.92
iter:   9 18:55:56  -181.495951c -6.33  -3.99
iter:  10 18:58:31  -181.496116c -6.34  -4.13c
iter:  11 19:01:00  -181.495962c -6.58  -4.22c
iter:  12 19:03:51  -181.495917c -6.94  -4.03c
iter:  13 19:06:30  -181.495934c -7.27  -4.39c
iter:  14 19:09:11  -181.495837c -7.34  -4.46c
iter:  15 19:11:43  -181.495829c -7.41c -4.58c

Converged after 15 iterations.

Dipole moment: (-33.614845, -1.186698, 0.036542) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -332.495806
Potential:      +61.110954
External:        +0.000000
XC:             +96.153401
Entropy (-ST):   -3.499408
Local:           -4.514675
--------------------------
Free energy:   -183.245533
Extrapolated:  -181.495829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51901    1.41039
  0   470     -0.51057    1.37470
  0   471     -0.50233    1.33872
  0   472     -0.49098    1.28757

  1   469     -0.46891    1.18346
  1   470     -0.46319    1.15567
  1   471     -0.44236    1.05278
  1   472     -0.42400    0.96103


Fermi level: -0.43180

No gap

Forces in eV/Ang:
  0 Pd   -0.00484    0.00395    0.02401
  1 Pd    0.00147    0.00179    0.00437
  2 Pd    0.00371    0.00613    0.00640
  3 Pd   -0.00057    0.00379    0.01732
  4 Pd    0.01029   -0.01120    0.01451
  5 Pd    0.00787    0.00367   -0.00181
  6 Pd   -0.00092   -0.00739   -0.00736
  7 Pd    0.00323    0.01195    0.00956
  8 Au   -0.00346    0.01036    0.01488
  9 Pd   -0.00496   -0.00355    0.00016
 10 Pd   -0.00352    0.01136    0.01819
 11 Pd   -0.00609   -0.00580   -0.00546
 12 Pd   -0.00533    0.00739   -0.00058
 13 Au    0.00120    0.00243   -0.01094
 14 Pd    0.00207    0.00674    0.02632
 15 Pd    0.00246   -0.00341   -0.00780
 16 Pd   -0.00094    0.00370   -0.00005
 17 Au    0.00671   -0.00177    0.02866
 18 Pd   -0.00601   -0.00006    0.00540
 19 Au    0.01044   -0.00643   -0.01394
 20 Pd    0.00338   -0.00795    0.00089
 21 Au   -0.00698   -0.00129    0.00598
 22 Pd   -0.00013    0.00481   -0.00057
 23 Pd   -0.00776   -0.00462    0.00064
 24 Pd   -0.00036   -0.00010    0.01493
 25 Au    0.00331   -0.00378    0.00028
 26 Pd    0.00529   -0.00359   -0.00701
 27 Pd   -0.00259   -0.01474   -0.00758
 28 Pd    0.00645    0.00042   -0.03038
 29 Pd   -0.00185   -0.00359   -0.00281
 30 Pd   -0.00251   -0.00466   -0.00450
 31 Pd    0.00862    0.01157    0.00833
 32 Pd   -0.00124    0.00248    0.01320
 33 Pd   -0.00328    0.00469    0.01248
 34 Pd    0.00260   -0.00168    0.01801
 35 Pd    0.00469   -0.00286   -0.00749
 36 Pd   -0.00278    0.00377    0.00313
 37 Pd   -0.00023   -0.00235    0.00503
 38 Pd   -0.00159    0.01173   -0.00306
 39 Au   -0.01158    0.00384    0.01561
 40 Pd   -0.00528    0.00345    0.00130
 41 Pd    0.00460    0.00396    0.00010
 42 Au    0.00875   -0.00853   -0.00402
 43 Pd   -0.00261    0.00352    0.00830
 44 Au   -0.00635    0.00328   -0.02091
 45 Pd   -0.00304    0.00434   -0.01543
 46 Pd   -0.00439    0.00805    0.01373
 47 Pd   -0.00489   -0.01330   -0.00304
 48 Pd    0.00748    0.00503   -0.02244
 49 Au    0.00210    0.00366   -0.00519
 50 Au    0.00360   -0.00231   -0.00188
 51 Pd    0.00390   -0.00500   -0.01191
 52 Pd    0.00009   -0.00462   -0.02077
 53 Pd    0.00029   -0.00012   -0.02375
 54 Pd    0.00169   -0.00071   -0.02235
 55 Pd   -0.00822    0.00580   -0.02224
 56 Au   -0.00062   -0.00094   -0.01304
 57 Pd    0.01222   -0.00780    0.00410
 58 Pd   -0.00301   -0.00753    0.00914
 59 Pd    0.00426   -0.00965    0.00500
 60 Au   -0.00694   -0.00104   -0.02127
 61 Pd   -0.01202   -0.01181    0.00500
 62 Pd   -0.00963    0.00610   -0.01156

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.896    55.896   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    284.423   284.423   1.2% |
Hamiltonian:                                35.478     0.135   0.0% |
 Atomic:                                     8.507     7.141   0.0% |
  XC Correction:                             1.366     1.366   0.0% |
 Calculate atomic Hamiltonians:             20.104    20.104   0.1% |
 Communicate:                                0.194     0.194   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.079     0.079   0.0% |
 XC 3D grid:                                 6.458     6.458   0.0% |
LCAO initialization:                       186.077     0.386   0.0% |
 LCAO eigensolver:                           8.597     0.003   0.0% |
  Calculate projections:                     0.129     0.129   0.0% |
  DenseAtomicCorrection:                     0.096     0.096   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.885     0.885   0.0% |
  Potential matrix:                          7.407     7.407   0.0% |
  Sum over cells:                            0.062     0.062   0.0% |
 LCAO to grid:                             175.088   175.088   0.7% |
 Set positions (LCAO WFS):                   2.005     0.444   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.139     1.139   0.0% |
  ST tci:                                    0.341     0.341   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.545     0.545   0.0% |
Redistribute:                                0.091     0.091   0.0% |
SCF-cycle:                               22997.155   559.069   2.4% ||
 Davidson:                               20150.838  3965.897  16.8% |------|
  Apply H:                                1687.521  1653.527   7.0% |--|
   HMM T:                                   33.993    33.993   0.1% |
  Subspace diag:                          3283.144     0.046   0.0% |
   calc_h_matrix:                         2315.844   645.687   2.7% ||
    Apply H:                              1670.157  1634.579   6.9% |--|
     HMM T:                                 35.577    35.577   0.2% |
   diagonalize:                             74.650    74.650   0.3% |
   rotate_psi:                             892.604   892.604   3.8% |-|
  calc. matrices:                         7143.321  3803.481  16.1% |-----|
   Apply H:                               3339.839  3272.185  13.8% |-----|
    HMM T:                                  67.654    67.654   0.3% |
  diagonalize:                            2547.192  2547.192  10.8% |---|
  rotate_psi:                             1523.763  1523.763   6.4% |--|
 Density:                                 1466.732     0.009   0.0% |
  Atomic density matrices:                   3.732     3.732   0.0% |
  Mix:                                     573.449   573.449   2.4% ||
  Multipole moments:                         0.164     0.164   0.0% |
  Pseudo density:                          889.378   889.369   3.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              741.546     3.382   0.0% |
  Atomic:                                  145.645   116.457   0.5% |
   XC Correction:                           29.187    29.187   0.1% |
  Calculate atomic Hamiltonians:           449.933   449.933   1.9% ||
  Communicate:                               0.082     0.082   0.0% |
  Poisson:                                   1.798     1.798   0.0% |
  XC 3D grid:                              140.707   140.707   0.6% |
 Orthonormalize:                            78.970     0.003   0.0% |
  calc_s_matrix:                            15.008    15.008   0.1% |
  inverse-cholesky:                          0.890     0.890   0.0% |
  projections:                              42.427    42.427   0.2% |
  rotate_psi_s:                             20.642    20.642   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      94.989    94.989   0.4% |
-------------------------------------------------------------------
Total:                                             23654.654 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 19:12:29 2023
