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

User:   lacmarco@node032.cluster
Date:   Mon Mar 27 12:17:24 2023
Arch:   x86_64
Pid:    92410
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: 253.91 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     Pd     Pd     Au               
                 Pd     Pd    Pd     PPd    Pd     Pd       
                                                            
            Au     Pd    APd    PPd    Pd     Au            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PPd    PPd    PAu    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    PPd    PPd    APd    Au                    
                                                            
            Au     Au     Pd     Pd                         
       Au     Pd     Au     Au                              
                                                            
                                                            
                                                            
                                                            

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 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 Pd    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 Pd     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 Pd    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 Au    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 Au     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 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Pd     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 Pd     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 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    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 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     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 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     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 Pd     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 12:24:59  -236.361669
iter:   2 12:27:42  -219.801896  -1.29  -1.20
iter:   3 12:30:25  -220.809914  -1.42  -1.27
iter:   4 12:33:07  -220.563254  -1.04  -1.28
iter:   5 12:35:48  -199.644523  -0.76  -1.35
iter:   6 12:38:30  -190.041548  -1.84  -1.72
iter:   7 12:41:11  -185.901414  -1.87  -1.79
iter:   8 12:43:55  -184.452743  -2.38  -1.83
iter:   9 12:46:37  -183.772547  -2.19  -1.92
iter:  10 12:49:19  -182.633392  -2.41  -2.02
iter:  11 12:52:00  -182.336902  -3.09  -2.14
iter:  12 12:54:41  -182.187821c -3.18  -2.18
iter:  13 12:57:25  -182.005650c -2.98  -2.24
iter:  14 13:00:09  -181.927517c -3.18  -2.32
iter:  15 13:02:52  -181.913449c -3.53  -2.40
iter:  16 13:05:36  -181.902588c -3.47  -2.49
iter:  17 13:08:21  -181.898830c -3.86  -2.52
iter:  18 13:11:08  -181.834258c -3.78  -2.59
iter:  19 13:13:56  -181.829787c -4.28  -2.76
iter:  20 13:16:30  -181.815533c -4.46  -2.83
iter:  21 13:19:23  -181.812532c -4.43  -2.95
iter:  22 13:22:13  -181.805440c -4.60  -3.03
iter:  23 13:25:02  -181.809125c -4.83  -3.20
iter:  24 13:27:50  -181.800190c -5.16  -3.20
iter:  25 13:30:37  -181.803071c -5.20  -3.42
iter:  26 13:33:25  -181.799110c -5.32  -3.42
iter:  27 13:36:14  -181.799221c -5.72  -3.61
iter:  28 13:39:04  -181.798467c -5.75  -3.64
iter:  29 13:41:53  -181.798935c -6.35  -3.71
iter:  30 13:44:39  -181.798184c -6.13  -3.74
iter:  31 13:47:27  -181.798582c -6.32  -3.76
iter:  32 13:50:16  -181.798320c -6.35  -3.86
iter:  33 13:53:04  -181.798396c -6.60  -3.89
iter:  34 13:55:52  -181.798348c -6.71  -4.01c
iter:  35 13:58:41  -181.798903c -6.62  -4.08c
iter:  36 14:01:29  -181.798336c -6.88  -4.15c
iter:  37 14:04:19  -181.798578c -7.21  -4.27c
iter:  38 14:07:09  -181.798465c -7.50c -4.43c

Converged after 38 iterations.

Dipole moment: (-33.864572, 0.009597, 0.094127) |e|*Ang

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

Kinetic:       -308.866522
Potential:      +39.851629
External:        +0.000000
XC:             +93.401545
Entropy (-ST):   -3.507321
Local:           -4.431456
--------------------------
Free energy:   -183.552126
Extrapolated:  -181.798465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50268    1.45196
  0   470     -0.48525    1.37996
  0   471     -0.47668    1.34269
  0   472     -0.45625    1.24963

  1   469     -0.44161    1.17983
  1   470     -0.42791    1.11282
  1   471     -0.41117    1.02957
  1   472     -0.39957    0.97162


Fermi level: -0.40525

No gap

Forces in eV/Ang:
  0 Pd    0.02729   -0.20866    0.00991
  1 Au    0.09449    0.17177   -0.44120
  2 Au   -0.09234   -0.17353   -0.44242
  3 Pd    0.05570    0.12952    0.02962
  4 Pd   -0.04440   -0.09514    0.31123
  5 Pd    0.02818    0.11571    0.38615
  6 Pd    0.05386    0.04757    0.19132
  7 Pd   -0.08046   -0.09446    0.41339
  8 Pd    0.02721    0.03639   -0.04517
  9 Pd    0.21424   -0.08841    0.16767
 10 Pd   -0.17603    0.07458    0.01112
 11 Pd   -0.25679    0.23411    0.13632
 12 Pd   -0.08722    0.00261   -0.18429
 13 Pd   -0.18376   -0.01311   -0.10848
 14 Pd   -0.04246   -0.07637   -0.26968
 15 Pd   -0.04006    0.07556    0.07637
 16 Pd    0.09200   -0.04168   -0.03568
 17 Au   -0.18897   -0.00826   -0.42281
 18 Pd   -0.06819    0.11621    0.06298
 19 Pd   -0.04347   -0.08290    0.25393
 20 Pd   -0.00395    0.12876    0.42255
 21 Pd    0.19218    0.03671    0.06119
 22 Pd    0.06995   -0.15241    0.10765
 23 Pd    0.17201   -0.14599    0.19472
 24 Pd   -0.05171   -0.02799   -0.08273
 25 Pd   -0.32913   -0.07967   -0.15475
 26 Pd   -0.09934    0.26970   -0.22970
 27 Pd    0.03348    0.17594   -0.06732
 28 Au   -0.13308    0.04802    0.60452
 29 Pd   -0.08683    0.11594   -0.09219
 30 Pd   -0.09061    0.08798   -0.24407
 31 Au   -0.02637    0.01706   -0.45188
 32 Pd   -0.11782   -0.00247   -0.02631
 33 Au    0.08975   -0.02427   -0.61392
 34 Au    0.00987   -0.01040   -0.46424
 35 Pd    0.05779    0.11772    0.38192
 36 Pd    0.25008    0.01755    0.26516
 37 Pd   -0.06817    0.03516    0.22681
 38 Pd   -0.18950    0.22634    0.24908
 39 Au   -0.17629   -0.05546   -0.18435
 40 Pd   -0.01301    0.10237   -0.20973
 41 Pd    0.29114   -0.05558   -0.18783
 42 Pd    0.06385   -0.29484   -0.06844
 43 Pd   -0.07057   -0.13060   -0.12880
 44 Pd    0.15670    0.03041   -0.09771
 45 Pd    0.10775   -0.12274    0.11325
 46 Au    0.09885    0.09363    0.60496
 47 Au    0.09656    0.18092   -0.43938
 48 Pd    0.05879   -0.10759    0.06537
 49 Pd    0.11150    0.20896    0.05372
 50 Pd   -0.07371   -0.28874   -0.04240
 51 Au    0.03897   -0.05976    0.01817
 52 Pd   -0.10326   -0.22661   -0.21387
 53 Pd   -0.18540   -0.05462    0.10084
 54 Pd    0.02878    0.03887    0.09291
 55 Au   -0.08637   -0.08980   -0.19127
 56 Pd   -0.12837    0.20247    0.08882
 57 Au    0.30483   -0.15870    0.26158
 58 Pd    0.25247   -0.02127    0.09839
 59 Pd    0.10321   -0.17421   -0.07165
 60 Pd    0.04387    0.13047   -0.14178
 61 Pd   -0.05225   -0.18615    0.05647
 62 Pd    0.15442    0.08204    0.15536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705001   -0.020866   10.000991    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.130485    2.474549    9.955880    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.530567   -0.017353    9.955758    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964135    2.470324   10.002962    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372889    3.266982   12.347956    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961383    0.830695   12.355448    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545186    3.281253   12.335964    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112990    0.809678   12.358172    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542522    1.641887   14.629148    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979989    4.086779   14.650432    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359726    1.645706   14.634777    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770415    4.119031   14.647297    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206137    4.915005   16.932069    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.777717    2.456061   16.939649    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.954319    2.449735   16.923529    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.535794    4.922300   10.007637    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.967765    7.367948    9.996432    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.358432    4.913918    9.957719    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.789274    7.383737   10.006298    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.210511    8.182950   12.342226    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.795699    5.746744   12.359088    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.396547    8.194912   12.322951    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965560    5.718627   12.327598    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.394531    6.538393   14.653137    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.790923    9.007565   14.625393    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.181945    6.545025   14.618190    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.623689    9.037334   14.610696    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.380677    0.017594   16.943766    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.620315    7.376918   17.010950    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.531118    0.011594   16.941278    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.787033    7.380914   16.926091    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.374692    0.001706    9.954812    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.784312    2.457125    9.997369    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.873718   -0.002427    9.938608    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.284494    2.456332    9.953576    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.708051    3.288268   12.355025    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.308516    0.820879   12.343349    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.208041    3.280012   12.339514    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.777144    0.841758   12.341741    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.197229    1.632702   14.615230    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.632322    4.105857   14.612692    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.731386    1.632690   14.614882    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.127422    4.066136   14.626821    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.532744    4.901684   16.937618    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.136706    2.460413   16.940727    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.713047    4.902470   16.961822    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.293392    2.466735   17.010993    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.224515    4.932837    9.956062    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.639501    7.361357   10.006537    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.713422    4.935641   10.005372    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.113665    7.343242    9.995760    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.543697    8.185265   12.318649    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.110710    5.711207   12.295445    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.033847    8.185778   12.326917    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636501    5.737755   12.326124    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.043750    6.544012   14.614538    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.458314    9.030611   14.642547    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.570284    6.537122   14.659823    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.983812    9.008237   14.643504    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.712593   -0.017421   16.943333    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.962952    7.385163   16.936320    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859518   -0.018615   16.956145    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.136478    7.380320   16.966034    ( 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 14:11:30  -198.311551  -1.46
iter:   2 14:14:26  -224.155481  -1.14  -1.71
iter:   3 14:17:23  -185.843364  -1.75  -1.56
iter:   4 14:20:16  -182.912457  -2.55  -2.12
iter:   5 14:23:15  -182.577621  -2.94  -2.40
iter:   6 14:26:06  -182.345226  -3.40  -2.42
iter:   7 14:28:48  -182.219105c -3.50  -2.54
iter:   8 14:31:32  -182.176801c -3.99  -2.65
iter:   9 14:34:25  -182.182328c -3.85  -2.76
iter:  10 14:37:19  -182.133609c -3.92  -2.80
iter:  11 14:40:13  -182.131489c -4.51  -3.05
iter:  12 14:43:07  -182.127316c -4.97  -3.11
iter:  13 14:46:00  -182.131694c -5.09  -3.16
iter:  14 14:48:53  -182.126806c -4.79  -3.18
iter:  15 14:51:43  -182.127758c -5.08  -3.27
iter:  16 14:54:33  -182.124694c -5.27  -3.41
iter:  17 14:56:49  -182.124221c -5.72  -3.45
iter:  18 14:58:57  -182.123602c -5.79  -3.62
iter:  19 15:01:04  -182.123841c -5.71  -3.63
iter:  20 15:03:09  -182.122929c -5.93  -3.74
iter:  21 15:05:16  -182.123511c -6.09  -3.77
iter:  22 15:07:24  -182.122789c -6.36  -3.88
iter:  23 15:09:31  -182.123323c -6.37  -3.94
iter:  24 15:11:37  -182.122991c -6.50  -4.03c
iter:  25 15:13:42  -182.123206c -6.77  -4.12c
iter:  26 15:15:47  -182.123019c -7.03  -4.14c
iter:  27 15:17:53  -182.123306c -7.20  -4.20c
iter:  28 15:19:58  -182.122965c -7.10  -4.22c
iter:  29 15:22:03  -182.123300c -7.20  -4.25c
iter:  30 15:24:08  -182.123182c -7.50c -4.37c

Converged after 30 iterations.

Dipole moment: (-28.751051, 3.712293, 0.104813) |e|*Ang

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

Kinetic:       -328.915025
Potential:      +57.326675
External:        +0.000000
XC:             +95.624414
Entropy (-ST):   -3.512822
Local:           -4.402835
--------------------------
Free energy:   -183.879592
Extrapolated:  -182.123182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50794    1.45157
  0   470     -0.48987    1.37683
  0   471     -0.48125    1.33925
  0   472     -0.46291    1.25575

  1   469     -0.44428    1.16683
  1   470     -0.43267    1.10990
  1   471     -0.41666    1.03027
  1   472     -0.40762    0.98507


Fermi level: -0.41060

No gap

Forces in eV/Ang:
  0 Pd    0.01951   -0.00512    0.07114
  1 Au    0.00987    0.00915   -0.09073
  2 Au   -0.00437    0.00321   -0.07540
  3 Pd   -0.01404   -0.00885    0.12212
  4 Pd    0.00227    0.08416    0.04548
  5 Pd   -0.06805    0.00454   -0.11221
  6 Pd    0.01025   -0.03888    0.00653
  7 Pd    0.11525    0.01554   -0.08760
  8 Pd    0.01178    0.02000    0.01379
  9 Pd    0.09435   -0.02530    0.15461
 10 Pd   -0.06365    0.07222    0.08215
 11 Pd   -0.11319    0.02007    0.17383
 12 Pd   -0.03347   -0.00020   -0.16893
 13 Pd   -0.04846   -0.00154   -0.11984
 14 Pd   -0.03352   -0.03773   -0.13597
 15 Pd    0.01306    0.03692    0.04986
 16 Pd    0.02055   -0.02234    0.03026
 17 Au    0.03715    0.01068   -0.11010
 18 Pd   -0.01665   -0.04559    0.09885
 19 Pd    0.01270    0.04669   -0.00775
 20 Pd   -0.04407   -0.06200   -0.07060
 21 Pd    0.02233   -0.06182    0.04977
 22 Pd    0.08574   -0.07014    0.05176
 23 Pd    0.00291   -0.05854    0.14936
 24 Pd    0.02633   -0.03644    0.01930
 25 Pd    0.03120    0.05910    0.10814
 26 Pd   -0.07895   -0.02911    0.09635
 27 Pd   -0.04290    0.04502   -0.05021
 28 Au    0.00005    0.03678    0.15670
 29 Pd   -0.02980    0.04458   -0.10161
 30 Pd   -0.02622    0.04971   -0.14062
 31 Au   -0.00913   -0.01838   -0.12680
 32 Pd   -0.01057    0.04081    0.06881
 33 Au   -0.00809   -0.03523   -0.18937
 34 Au    0.04128    0.03094   -0.11401
 35 Pd    0.00111   -0.02752   -0.07176
 36 Pd    0.02286    0.01267   -0.08524
 37 Pd   -0.01605    0.10532   -0.11260
 38 Pd   -0.05836   -0.03970   -0.15562
 39 Au    0.09600    0.08861    0.22609
 40 Pd   -0.06374   -0.08266    0.09169
 41 Pd   -0.02026    0.02130    0.18926
 42 Pd    0.07331   -0.03415    0.01415
 43 Pd   -0.03426   -0.10349   -0.03791
 44 Pd    0.05404   -0.02890   -0.05894
 45 Pd    0.04623    0.00796   -0.01748
 46 Au    0.00643   -0.05003    0.15484
 47 Au   -0.04886    0.04303   -0.11846
 48 Pd    0.01583    0.00089    0.08009
 49 Pd   -0.00776    0.00054    0.02965
 50 Pd   -0.00496   -0.03714    0.00522
 51 Au   -0.03488    0.04158   -0.01658
 52 Pd    0.04757   -0.04406    0.03667
 53 Pd   -0.01407    0.07791   -0.06887
 54 Pd   -0.10622   -0.03479   -0.09271
 55 Au    0.01091    0.05033    0.19088
 56 Pd   -0.04146   -0.06233    0.03477
 57 Au   -0.02193   -0.04211   -0.02011
 58 Pd    0.07231   -0.01292    0.01841
 59 Pd    0.04456    0.00278   -0.04567
 60 Pd    0.06010    0.06180    0.00428
 61 Pd    0.01899    0.00054    0.00253
 62 Pd   -0.01424    0.00945    0.02303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707587   -0.024833   10.008957    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.133110    2.478355    9.938728    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528581   -0.019832    9.940268    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963503    2.471466   10.016842    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372414    3.274662   12.358023    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954377    0.833080   12.349441    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547189    3.277764   12.339802    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124320    0.809841   12.355308    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544258    1.644674   14.629923    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.993834    4.082561   14.670128    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.349872    1.654845   14.643970    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.753808    4.125053   14.668590    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201042    4.915026   16.910532    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.769403    2.455678   16.924733    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.949949    2.444350   16.904214    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.536573    4.927582   10.014352    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.971520    7.364818    9.999170    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.359423    4.914955    9.938743    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.786336    7.380632   10.018169    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.211195    8.186719   12.345519    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.790800    5.742045   12.358239    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.402132    8.188730   12.329410    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.976107    5.708446   12.335032    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.397657    6.529589   14.672698    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.792967    9.003111   14.626160    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.179997    6.550208   14.627527    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.613407    9.038542   14.617517    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.376518    0.025404   16.937159    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.618149    7.381736   17.038003    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526432    0.018377   16.928628    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.782678    7.387802   16.906683    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.373260   -0.000031    9.933529    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.781231    2.461561   10.004488    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.874295   -0.006688    9.907817    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.289184    2.459556    9.933494    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.709115    3.287169   12.353385    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.315104    0.822555   12.338326    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205168    3.292140   12.330863    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.767649    0.841097   12.328735    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.204883    1.641517   14.637022    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.625118    4.098460   14.619328    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.733914    1.634119   14.632577    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.136505    4.057579   14.627256    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.527834    4.888201   16.931358    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.145191    2.457739   16.932667    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.719876    4.901340   16.961753    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.295711    2.462776   17.037850    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.220731    4.940509    9.935897    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642197    7.359699   10.016390    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.714389    4.939110   10.009501    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.111918    7.334457    9.995640    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.540507    8.188851   12.317127    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.114243    5.702676   12.295977    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.029278    8.193432   12.321008    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.625319    5.734573   12.317470    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.043538    6.548068   14.632355    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.451672    9.027078   14.647811    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.572853    6.529912   14.661886    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.995864    9.006473   14.647129    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.719165   -0.019959   16.937154    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.970260    7.394072   16.934477    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860749   -0.021593   16.957344    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.137436    7.382695   16.971095    ( 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 15:27:11  -186.424206  -2.12
iter:   2 15:29:18  -202.844025  -1.63  -2.01
iter:   3 15:31:25  -183.375095  -2.20  -1.72
iter:   4 15:33:35  -182.333174  -2.93  -2.39
iter:   5 15:35:43  -182.241181  -3.67  -2.80
iter:   6 15:37:51  -182.227769c -3.85  -2.94
iter:   7 15:39:59  -182.206488c -4.51  -2.90
iter:   8 15:42:08  -182.193186c -4.48  -3.10
iter:   9 15:44:15  -182.194540c -4.76  -3.24
iter:  10 15:46:23  -182.187399c -4.93  -3.27
iter:  11 15:48:32  -182.188644c -5.52  -3.48
iter:  12 15:50:39  -182.187334c -5.80  -3.51
iter:  13 15:52:46  -182.186972c -5.43  -3.59
iter:  14 15:54:50  -182.186990c -5.70  -3.73
iter:  15 15:57:10  -182.187311c -6.18  -3.84
iter:  16 15:59:49  -182.186754c -6.19  -3.93
iter:  17 16:02:25  -182.186930c -6.39  -3.77
iter:  18 16:05:02  -182.186548c -6.54  -4.05c
iter:  19 16:07:38  -182.186377c -6.65  -4.00c
iter:  20 16:10:22  -182.186335c -6.65  -4.07c
iter:  21 16:13:12  -182.186445c -6.71  -4.24c
iter:  22 16:15:57  -182.186300c -7.32  -4.41c
iter:  23 16:18:47  -182.186673c -6.89  -4.35c
iter:  24 16:21:33  -182.186459c -7.51c -4.41c

Converged after 24 iterations.

Dipole moment: (-28.385851, 3.861310, 0.111926) |e|*Ang

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

Kinetic:       -329.851869
Potential:      +57.915625
External:        +0.000000
XC:             +95.960855
Entropy (-ST):   -3.508738
Local:           -4.456702
--------------------------
Free energy:   -183.940828
Extrapolated:  -182.186459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51092    1.44752
  0   470     -0.49234    1.37022
  0   471     -0.48514    1.33876
  0   472     -0.46825    1.26200

  1   469     -0.44632    1.15730
  1   470     -0.43604    1.10677
  1   471     -0.41767    1.01536
  1   472     -0.41002    0.97707


Fermi level: -0.41460

No gap

Forces in eV/Ang:
  0 Pd   -0.00024    0.03240    0.04968
  1 Au    0.00299   -0.01135   -0.03463
  2 Au    0.01113    0.01012   -0.04326
  3 Pd   -0.01001   -0.01472    0.07771
  4 Pd    0.02504    0.04056   -0.00276
  5 Pd   -0.00480   -0.02568   -0.10805
  6 Pd    0.00173   -0.01546   -0.01421
  7 Pd    0.03836    0.03562   -0.08118
  8 Pd   -0.01972   -0.01997   -0.06758
  9 Pd   -0.00751    0.05659    0.06773
 10 Pd    0.05708   -0.06232   -0.09346
 11 Pd    0.00551   -0.01076    0.04909
 12 Pd    0.00998    0.00065   -0.05521
 13 Pd   -0.00632    0.01070    0.01053
 14 Pd   -0.01740   -0.00991    0.04363
 15 Pd    0.03264    0.00366    0.02910
 16 Pd   -0.00906    0.00153    0.05166
 17 Au    0.01875   -0.00858   -0.04859
 18 Pd    0.00671   -0.02794    0.05445
 19 Pd    0.01828    0.02306   -0.03243
 20 Pd   -0.00622   -0.05086   -0.05278
 21 Pd   -0.03953   -0.04819    0.05955
 22 Pd    0.02773    0.00062    0.03992
 23 Pd   -0.05305   -0.03245    0.04365
 24 Pd    0.01439    0.02466   -0.04952
 25 Pd    0.11718    0.02552    0.01400
 26 Pd    0.00032   -0.06368    0.05772
 27 Pd   -0.03057   -0.01671   -0.00284
 28 Au    0.00942    0.01579    0.09270
 29 Pd   -0.00742   -0.00821   -0.01612
 30 Pd    0.02667    0.02067    0.00762
 31 Au    0.00280   -0.01064   -0.08214
 32 Pd    0.02535    0.01547    0.03958
 33 Au   -0.00775   -0.01282   -0.07716
 34 Au   -0.00049    0.00929   -0.04479
 35 Pd   -0.01926   -0.05801   -0.06724
 36 Pd   -0.06316    0.03249   -0.04636
 37 Pd   -0.00695   -0.00369   -0.04808
 38 Pd    0.04380   -0.01107   -0.03680
 39 Au    0.02943   -0.00462   -0.02846
 40 Pd    0.00200   -0.02399    0.04248
 41 Pd   -0.05412    0.01364    0.07003
 42 Pd   -0.00625    0.04868   -0.02406
 43 Pd   -0.00767   -0.02206    0.01892
 44 Pd   -0.01747   -0.02058    0.02954
 45 Pd   -0.00592    0.00386   -0.01431
 46 Au    0.00120   -0.01733    0.12033
 47 Au   -0.02782   -0.01275   -0.08664
 48 Pd   -0.00895    0.03272    0.02355
 49 Pd   -0.02711   -0.04110   -0.00394
 50 Pd    0.02199    0.03405    0.01012
 51 Au   -0.00470    0.03487   -0.00733
 52 Pd    0.01002    0.04189    0.12406
 53 Pd    0.01457    0.01726    0.00737
 54 Pd   -0.03164   -0.00725    0.03982
 55 Au   -0.03387    0.00154    0.04099
 56 Pd    0.02201   -0.00316   -0.03771
 57 Au   -0.03756    0.01790   -0.05239
 58 Pd   -0.04293    0.00262   -0.06133
 59 Pd    0.01037    0.04627    0.02562
 60 Pd   -0.01007    0.01101    0.04177
 61 Pd    0.01715    0.01771    0.00946
 62 Pd   -0.00503   -0.00820    0.01781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708406   -0.022979   10.017378    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.134701    2.478890    9.927388    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528938   -0.020168    9.928295    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962379    2.470629   10.030475    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375175    3.281305   12.362076    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952025    0.831140   12.336378    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548238    3.275140   12.340092    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131759    0.813829   12.346599    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542412    1.643133   14.621453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.997803    4.088010   14.684833    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.353382    1.649944   14.634856    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.748613    4.126595   14.681234    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.200437    4.915127   16.896801    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.765374    2.456840   16.921415    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.946363    2.441242   16.902974    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540646    4.929878   10.020218    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.971900    7.363936   10.006173    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.361025    4.914121    9.925262    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.786011    7.376919   10.028530    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.213431    8.190181   12.343720    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788670    5.735105   12.353674    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.399740    8.181228   12.338927    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.982808    5.704943   12.342612    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.392800    6.522366   14.684504    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.795043    9.004830   14.619743    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.192343    6.554378   14.630987    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.610123    9.032358   14.625352    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371749    0.026379   16.934650    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.618026    7.385273   17.060156    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.523768    0.019813   16.922686    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.784341    7.392725   16.901058    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.373080   -0.001742    9.915077    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.782930    2.464685   10.011225    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.873963   -0.009576    9.886538    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.290449    2.461537    9.919965    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.707308    3.280255   12.346581    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.310342    0.827162   12.332588    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203155    3.295162   12.323719    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.769528    0.840743   12.321934    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.209697    1.643038   14.638407    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.623341    4.094001   14.625317    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.729397    1.635913   14.645128    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.138534    4.059759   14.624005    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.525165    4.881086   16.931332    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.146152    2.454604   16.933644    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.721567    4.900860   16.960552    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.297018    2.460036   17.063403    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.216744    4.941968    9.917254    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642126    7.362760   10.022357    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.711862    4.936036   10.010418    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.113797    7.334780    9.996645    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539260    8.193861   12.315894    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115903    5.704379   12.310472    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.028867    8.197376   12.320862    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.618484    5.733010   12.320587    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.038790    6.548883   14.641295    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.451930    9.026804   14.645007    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.570487    6.529341   14.657300    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.995125    9.006207   14.640981    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.722797   -0.015800   16.938292    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.971223    7.398564   16.938435    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.862946   -0.021184   16.959152    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.137892    7.382754   16.975524    ( 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 16:25:31  -182.476207  -2.71
iter:   2 16:28:16  -184.189653  -2.85  -2.61
iter:   3 16:30:59  -182.273516  -3.17  -2.17
iter:   4 16:33:45  -182.223600  -4.21  -2.98
iter:   5 16:36:27  -182.219316c -4.65  -3.24
iter:   6 16:39:14  -182.216785c -4.98  -3.33
iter:   7 16:41:58  -182.215323c -5.06  -3.44
iter:   8 16:44:42  -182.215079c -5.45  -3.59
iter:   9 16:47:25  -182.214600c -5.61  -3.66
iter:  10 16:50:07  -182.215641c -5.78  -3.62
iter:  11 16:52:50  -182.214173c -5.85  -3.74
iter:  12 16:55:32  -182.214138c -6.24  -3.90
iter:  13 16:58:15  -182.214173c -6.47  -3.97
iter:  14 17:01:01  -182.214132c -6.73  -4.06c
iter:  15 17:03:46  -182.214013c -6.78  -4.12c
iter:  16 17:06:26  -182.214754c -6.61  -4.12c
iter:  17 17:09:07  -182.214120c -6.93  -4.10c
iter:  18 17:11:51  -182.214115c -7.20  -4.39c
iter:  19 17:14:35  -182.214124c -7.45c -4.47c

Converged after 19 iterations.

Dipole moment: (-28.488248, 3.670621, 0.113238) |e|*Ang

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

Kinetic:       -332.766097
Potential:      +60.345797
External:        +0.000000
XC:             +96.406436
Entropy (-ST):   -3.500014
Local:           -4.450252
--------------------------
Free energy:   -183.964131
Extrapolated:  -182.214124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51405    1.44637
  0   470     -0.49404    1.36277
  0   471     -0.48753    1.33418
  0   472     -0.47233    1.26507

  1   469     -0.44887    1.15304
  1   470     -0.43861    1.10259
  1   471     -0.41875    1.00365
  1   472     -0.41200    0.96991


Fermi level: -0.41802

No gap

Forces in eV/Ang:
  0 Pd   -0.00373    0.01181    0.03405
  1 Au    0.00353    0.00097   -0.02204
  2 Au   -0.00182   -0.00212   -0.04212
  3 Pd    0.01447   -0.00060    0.01742
  4 Pd    0.00981    0.00319    0.00559
  5 Pd    0.04669   -0.04261   -0.04740
  6 Pd   -0.00466    0.02449    0.00088
  7 Pd   -0.04164    0.01108   -0.03845
  8 Pd    0.00842   -0.00168   -0.04663
  9 Pd   -0.03006   -0.00666    0.02339
 10 Pd    0.01598   -0.05472   -0.07948
 11 Pd    0.03949   -0.01199   -0.02586
 12 Pd    0.03094    0.00977    0.02771
 13 Pd    0.00579   -0.01284    0.03236
 14 Pd   -0.00235   -0.02526    0.03893
 15 Pd    0.00504   -0.00046    0.03966
 16 Pd    0.00432    0.00240    0.03913
 17 Au   -0.01345   -0.00835   -0.01904
 18 Pd   -0.00009    0.00543    0.02571
 19 Pd   -0.00590    0.00406   -0.02077
 20 Pd    0.03071   -0.01817    0.00347
 21 Pd   -0.01547   -0.00440    0.04333
 22 Pd   -0.00273    0.00527    0.00066
 23 Pd    0.01027    0.01599    0.01786
 24 Pd   -0.02545    0.01720   -0.04797
 25 Pd    0.01769    0.01448   -0.02352
 26 Pd    0.03062   -0.02097    0.00725
 27 Pd   -0.00151   -0.01651    0.00209
 28 Au    0.01325   -0.01024    0.06881
 29 Pd   -0.00200   -0.01187    0.01015
 30 Pd    0.03063    0.01413    0.03063
 31 Au    0.01811    0.00578   -0.04075
 32 Pd    0.01396   -0.01506    0.00061
 33 Au    0.00048    0.00931   -0.02702
 34 Au   -0.01770   -0.00798   -0.02300
 35 Pd   -0.01214   -0.02172   -0.02616
 36 Pd   -0.03108    0.01926   -0.03792
 37 Pd    0.01657   -0.00319   -0.01301
 38 Pd    0.02736   -0.00685   -0.04682
 39 Au    0.00837   -0.00176   -0.02581
 40 Pd    0.02868   -0.03588    0.00151
 41 Pd   -0.03468    0.01125   -0.01499
 42 Pd   -0.03227    0.00862   -0.01450
 43 Pd   -0.01106    0.02218    0.03180
 44 Pd   -0.02350    0.00157    0.03247
 45 Pd   -0.01921   -0.00623    0.01243
 46 Au   -0.02357    0.00771    0.06885
 47 Au    0.01860   -0.00797   -0.04306
 48 Pd   -0.00405   -0.00156    0.00696
 49 Pd   -0.00551   -0.00164    0.02735
 50 Pd    0.00546    0.00510    0.02342
 51 Au   -0.00034    0.02300   -0.03518
 52 Pd   -0.03108    0.02641    0.03182
 53 Pd    0.01401    0.00034    0.01127
 54 Pd    0.00519   -0.02060    0.01388
 55 Au   -0.01115    0.00881    0.01887
 56 Pd    0.02186    0.00296   -0.00891
 57 Au   -0.03428    0.04973    0.03104
 58 Pd   -0.02988    0.00304   -0.01441
 59 Pd   -0.01034    0.01547    0.02541
 60 Pd   -0.03441    0.00697    0.02086
 61 Pd    0.00185    0.01590   -0.00242
 62 Pd    0.00802   -0.00777    0.00624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708555   -0.021308   10.026439    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.136180    2.479846    9.917584    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528456   -0.021010    9.915612    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964030    2.470465   10.039784    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377439    3.285205   12.365902    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956947    0.824662   12.324192    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548233    3.277296   12.340961    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129953    0.816781   12.337673    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543324    1.642838   14.611959    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.996990    4.088131   14.696333    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.355251    1.641818   14.621719    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.749948    4.126354   14.685100    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203928    4.916595   16.892804    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.763520    2.455278   16.922616    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.944120    2.435632   16.905086    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542848    4.931438   10.029061    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.973280    7.363482   10.014653    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.359727    4.912792    9.914896    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.785404    7.375997   10.037652    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.213411    8.192522   12.340648    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791667    5.729403   12.352581    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.397617    8.177108   12.349466    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.986344    5.702884   12.346428    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.393233    6.520878   14.694220    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.792329    9.007184   14.610724    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198648    6.558711   14.630192    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.611837    9.027475   14.630086    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.369281    0.025575   16.933044    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.619561    7.385730   17.082002    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.521824    0.019666   16.920141    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.788654    7.397548   16.900498    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.375437   -0.001740    9.899515    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.785019    2.464232   10.014693    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.874027   -0.009861    9.870488    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.289040    2.461546    9.908819    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705114    3.274631   12.340279    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.305324    0.831775   12.324351    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.204443    3.297675   12.318071    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.772583    0.839538   12.310738    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.213741    1.644717   14.638625    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.625778    4.086079   14.628573    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.723273    1.638380   14.649937    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.135966    4.060312   14.620875    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.521858    4.879777   16.934945    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.144427    2.453369   16.937395    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.720436    4.899594   16.961977    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.294385    2.459625   17.086343    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.217547    4.942552    9.901475    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.641956    7.363258   10.026957    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710392    4.935370   10.015405    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.114922    7.334170   10.000382    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.538282    8.199460   12.310090    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112465    5.707391   12.319969    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.030019    8.199969   12.321508    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.615170    5.728963   12.322241    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.035551    6.551095   14.649893    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.454119    9.026590   14.643647    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.565136    6.535243   14.660698    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.992500    9.006275   14.637448    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.723562   -0.012598   16.941370    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.967699    7.402532   16.942478    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864136   -0.019226   16.959594    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.139388    7.382031   16.978737    ( 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 17:18:33  -182.376172  -2.84
iter:   2 17:21:17  -182.996779  -3.12  -2.72
iter:   3 17:24:02  -182.297462  -3.47  -2.39
iter:   4 17:26:46  -182.231641  -4.34  -2.90
iter:   5 17:29:34  -182.229304c -4.85  -3.32
iter:   6 17:32:20  -182.227843c -5.12  -3.38
iter:   7 17:35:06  -182.226784c -5.16  -3.49
iter:   8 17:37:53  -182.226407c -5.48  -3.63
iter:   9 17:40:37  -182.227637c -5.75  -3.71
iter:  10 17:43:25  -182.225985c -5.93  -3.73
iter:  11 17:46:15  -182.226162c -5.85  -3.78
iter:  12 17:49:04  -182.226133c -6.41  -4.03c
iter:  13 17:51:59  -182.226012c -6.69  -4.10c
iter:  14 17:54:55  -182.226008c -6.85  -4.16c
iter:  15 17:57:51  -182.226242c -6.74  -4.24c
iter:  16 18:00:34  -182.225785c -7.04  -4.23c
iter:  17 18:03:23  -182.225904c -7.32  -4.33c
iter:  18 18:06:11  -182.225917c -7.46c -4.50c

Converged after 18 iterations.

Dipole moment: (-29.115806, 3.367640, 0.112476) |e|*Ang

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

Kinetic:       -335.065964
Potential:      +62.235889
External:        +0.000000
XC:             +96.805276
Entropy (-ST):   -3.492824
Local:           -4.454705
--------------------------
Free energy:   -183.972329
Extrapolated:  -182.225917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51672    1.44782
  0   470     -0.49564    1.35973
  0   471     -0.48864    1.32890
  0   472     -0.47460    1.26492

  1   469     -0.45096    1.15198
  1   470     -0.43961    1.09614
  1   471     -0.41999    0.99834
  1   472     -0.41301    0.96344


Fermi level: -0.42032

No gap

Forces in eV/Ang:
  0 Pd   -0.00950   -0.00670    0.00115
  1 Au    0.00301    0.00777   -0.00207
  2 Au    0.00832    0.00052   -0.01446
  3 Pd    0.01161    0.00188   -0.01754
  4 Pd   -0.00167   -0.01634    0.00148
  5 Pd    0.01640   -0.03048   -0.00878
  6 Pd   -0.00263    0.01343    0.00469
  7 Pd   -0.02848    0.00202   -0.00268
  8 Pd    0.00350   -0.01223   -0.00987
  9 Pd   -0.02154   -0.00603   -0.01245
 10 Pd    0.00758   -0.01043   -0.00889
 11 Pd    0.03747   -0.01634   -0.04383
 12 Pd    0.02519    0.01184    0.04405
 13 Pd    0.00176   -0.01994    0.00427
 14 Pd    0.00793   -0.02704    0.00143
 15 Pd   -0.01615   -0.00539    0.02947
 16 Pd    0.01223    0.00787    0.01556
 17 Au    0.00515   -0.00042    0.02218
 18 Pd   -0.00503    0.00222    0.00711
 19 Pd   -0.00358    0.00365   -0.00585
 20 Pd    0.02264    0.00954    0.01179
 21 Pd   -0.01013    0.00561    0.00491
 22 Pd   -0.02238    0.02376    0.03106
 23 Pd    0.01171    0.00946   -0.00503
 24 Pd   -0.01281    0.02739    0.00769
 25 Pd   -0.02366   -0.00312   -0.00887
 26 Pd    0.00849    0.00271   -0.01925
 27 Pd    0.01632   -0.01388   -0.00272
 28 Au    0.01017   -0.01101    0.01634
 29 Pd   -0.00171   -0.01223   -0.00592
 30 Pd    0.02455    0.01262    0.01976
 31 Au    0.00571   -0.00984   -0.01382
 32 Pd    0.00244   -0.00043   -0.02830
 33 Au    0.00979   -0.00117   -0.00819
 34 Au   -0.00519   -0.00478   -0.01383
 35 Pd    0.00492    0.00570   -0.00868
 36 Pd   -0.02204   -0.00177   -0.00520
 37 Pd    0.01476   -0.01484    0.00437
 38 Pd    0.02624    0.00380   -0.01659
 39 Au   -0.03205   -0.00883   -0.02315
 40 Pd    0.02406    0.00666   -0.00715
 41 Pd    0.00403   -0.01167   -0.03598
 42 Pd   -0.01991   -0.00173    0.01617
 43 Pd   -0.00745    0.02641    0.02141
 44 Pd   -0.01891    0.00727   -0.00142
 45 Pd   -0.01790   -0.01332    0.01693
 46 Au   -0.02376    0.00904    0.01138
 47 Au    0.00957   -0.00382   -0.00018
 48 Pd    0.00195   -0.00321   -0.00337
 49 Pd    0.01049    0.00585    0.02392
 50 Pd   -0.00539    0.00171    0.01191
 51 Au    0.00933   -0.00727   -0.00427
 52 Pd   -0.02790    0.02329    0.00145
 53 Pd    0.00250   -0.02205    0.01091
 54 Pd    0.02556    0.00054    0.01548
 55 Au   -0.02298   -0.00626   -0.00004
 56 Pd    0.02174    0.02440   -0.00755
 57 Au    0.01681    0.00703    0.00567
 58 Pd   -0.01851    0.01420    0.01432
 59 Pd   -0.01967   -0.00232   -0.00108
 60 Pd   -0.01422    0.00479    0.01349
 61 Pd   -0.00850    0.01632   -0.00966
 62 Pd   -0.00690    0.00534    0.02246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707538   -0.021492   10.028453    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.136716    2.480704    9.915737    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.529466   -0.020854    9.911934    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965446    2.470426   10.040027    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377766    3.284546   12.366529    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959228    0.819981   12.320007    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547933    3.278872   12.341408    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127161    0.817789   12.334891    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543775    1.641326   14.609154    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.994546    4.087743   14.697439    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356609    1.639309   14.618577    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.754252    4.124256   14.681480    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207334    4.918173   16.896458    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.763381    2.452820   16.922952    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.944510    2.431559   16.905487    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541581    4.931150   10.034043    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.974842    7.364276   10.018125    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.360548    4.912551    9.915585    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.784766    7.375676   10.040452    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.213186    8.193674   12.339091    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794501    5.729021   12.352830    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.395844    8.176601   12.352052    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.984727    5.705169   12.350895    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.394211    6.521460   14.695739    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.790690    9.010693   14.610163    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.197913    6.559436   14.629705    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.612835    9.026366   14.629476    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370425    0.023795   16.932336    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.621124    7.384725   17.087700    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.521258    0.018270   16.918669    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.792231    7.399945   16.902376    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.376441   -0.003020    9.895074    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.785805    2.464369   10.012465    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.875008   -0.010230    9.866539    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.288392    2.461182    9.905293    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705206    3.273927   12.337360    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.301578    0.832463   12.321713    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.206286    3.296711   12.316826    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.776221    0.839378   12.306137    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.211354    1.644329   14.636913    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.628667    4.085128   14.629017    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.722202    1.637610   14.647821    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.133506    4.060583   14.622260    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.520397    4.882196   16.938001    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.141984    2.453767   16.937792    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.718272    4.898037   16.963884    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.291212    2.460225   17.091776    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.218330    4.942144    9.898569    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642118    7.363240   10.027640    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.711105    4.935538   10.018938    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.114634    7.334569   10.002413    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539010    8.199858   12.308624    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109090    5.710763   12.322549    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.030661    8.198272   12.322532    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.616995    5.728217   12.324028    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.032366    6.550990   14.652314    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.457007    9.028919   14.642434    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.565723    6.536984   14.661248    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.989820    9.007898   14.638227    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.721559   -0.011976   16.941717    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.965696    7.403861   16.944995    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863550   -0.016798   16.958561    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.138593    7.382460   16.981847    ( 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 18:10:16  -182.317075  -3.46
iter:   2 18:13:04  -182.870459  -3.29  -2.82
iter:   3 18:15:52  -182.265890  -3.66  -2.42
iter:   4 18:18:43  -182.230987  -4.71  -3.04
iter:   5 18:21:31  -182.230050c -5.35  -3.58
iter:   6 18:24:21  -182.229989c -5.76  -3.63
iter:   7 18:27:14  -182.229725c -5.73  -3.76
iter:   8 18:30:08  -182.229610c -6.01  -3.93
iter:   9 18:33:00  -182.229911c -6.46  -4.05c
iter:  10 18:35:57  -182.229469c -6.65  -4.09c
iter:  11 18:38:55  -182.229566c -6.60  -4.08c
iter:  12 18:41:52  -182.229640c -6.83  -4.29c
iter:  13 18:44:48  -182.229526c -7.18  -4.37c
iter:  14 18:47:42  -182.229527c -7.50c -4.45c

Converged after 14 iterations.

Dipole moment: (-29.012429, 3.516581, 0.111688) |e|*Ang

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

Kinetic:       -335.742576
Potential:      +62.791011
External:        +0.000000
XC:             +96.914511
Entropy (-ST):   -3.491583
Local:           -4.446683
--------------------------
Free energy:   -183.975319
Extrapolated:  -182.229527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51783    1.44865
  0   470     -0.49665    1.36022
  0   471     -0.48988    1.33039
  0   472     -0.47508    1.26296

  1   469     -0.45211    1.15323
  1   470     -0.44007    1.09397
  1   471     -0.42116    0.99968
  1   472     -0.41356    0.96171


Fermi level: -0.42123

No gap

Forces in eV/Ang:
  0 Pd    0.00587   -0.00224   -0.01496
  1 Au    0.00340   -0.00482   -0.00126
  2 Au   -0.00041    0.00490   -0.00357
  3 Pd    0.00056    0.00352   -0.01753
  4 Pd   -0.01673   -0.01533   -0.00305
  5 Pd   -0.00302    0.00685    0.01080
  6 Pd    0.00734   -0.00597    0.00874
  7 Pd   -0.00150   -0.00444    0.00389
  8 Pd    0.00344    0.00490    0.00766
  9 Pd    0.00354   -0.01162   -0.01030
 10 Pd   -0.02284    0.02029    0.01647
 11 Pd    0.00851    0.00628   -0.01706
 12 Pd   -0.00675    0.00187    0.01451
 13 Pd   -0.00634    0.00809   -0.00855
 14 Pd   -0.00247   -0.00138   -0.01836
 15 Pd    0.00325   -0.00001    0.01116
 16 Pd    0.00148   -0.00905   -0.00663
 17 Au   -0.00656    0.00511    0.03525
 18 Pd    0.00414    0.00387   -0.00573
 19 Pd   -0.01149    0.00284    0.00853
 20 Pd   -0.00052    0.01697    0.01619
 21 Pd    0.01079    0.01259   -0.00422
 22 Pd   -0.00373   -0.00175    0.00965
 23 Pd    0.01725   -0.00206    0.00230
 24 Pd   -0.00184   -0.00203    0.01955
 25 Pd   -0.03989   -0.00608    0.00970
 26 Pd   -0.00265    0.00954   -0.01850
 27 Pd   -0.00015   -0.01187   -0.00227
 28 Au    0.00390    0.00511   -0.00455
 29 Pd    0.00334   -0.00257   -0.00585
 30 Pd    0.00286    0.00021    0.00142
 31 Au    0.00834   -0.00683   -0.00368
 32 Pd   -0.00362   -0.00247   -0.02622
 33 Au   -0.00120   -0.00534   -0.00831
 34 Au    0.00626    0.00022   -0.01560
 35 Pd    0.00989    0.00204    0.01214
 36 Pd    0.00694   -0.00650    0.01096
 37 Pd    0.00856   -0.00600    0.00422
 38 Pd   -0.00933   -0.00053   -0.01397
 39 Au   -0.00046    0.01392   -0.01013
 40 Pd   -0.00381    0.00105   -0.00314
 41 Pd    0.00518   -0.00300   -0.02421
 42 Pd    0.00880   -0.00442    0.01880
 43 Pd    0.00891    0.00582   -0.00047
 44 Pd   -0.00320    0.00234   -0.01804
 45 Pd    0.00023   -0.01255    0.01059
 46 Au   -0.00877   -0.00076   -0.01784
 47 Au    0.01053    0.00165    0.01067
 48 Pd   -0.00698   -0.00381   -0.01014
 49 Pd    0.00266   -0.00112   -0.00196
 50 Pd    0.00508    0.00662   -0.00554
 51 Au   -0.00038   -0.00682    0.00371
 52 Pd    0.00320    0.00064    0.00082
 53 Pd    0.00278   -0.00116    0.01293
 54 Pd    0.00060    0.00806    0.00162
 55 Au    0.01259    0.00846    0.01786
 56 Pd   -0.00586   -0.01819   -0.00678
 57 Au   -0.00252   -0.00698    0.02914
 58 Pd    0.00549    0.00412    0.01956
 59 Pd   -0.01318    0.00264   -0.00806
 60 Pd    0.00573   -0.01058   -0.00175
 61 Pd    0.00065    0.00439   -0.00252
 62 Pd   -0.00610    0.00299   -0.00442

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.915    55.914   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    274.868   274.868   1.2% |
Hamiltonian:                                31.605     0.148   0.0% |
 Atomic:                                     3.847     2.287   0.0% |
  XC Correction:                             1.560     1.560   0.0% |
 Calculate atomic Hamiltonians:             20.963    20.963   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                 6.564     6.564   0.0% |
LCAO initialization:                       267.260     0.384   0.0% |
 LCAO eigensolver:                           9.878     0.006   0.0% |
  Calculate projections:                     0.202     0.202   0.0% |
  DenseAtomicCorrection:                     0.109     0.109   0.0% |
  Distribute overlap matrix:                 0.033     0.033   0.0% |
  Orbital Layouts:                           1.607     1.607   0.0% |
  Potential matrix:                          7.815     7.815   0.0% |
  Sum over cells:                            0.106     0.106   0.0% |
 LCAO to grid:                             254.912   254.912   1.1% |
 Set positions (LCAO WFS):                   2.087     0.463   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.205     1.205   0.0% |
  ST tci:                                    0.342     0.342   0.0% |
  mktci:                                     0.074     0.074   0.0% |
PWDescriptor:                                1.065     1.065   0.0% |
Redistribute:                                0.093     0.093   0.0% |
SCF-cycle:                               22732.526   922.366   3.9% |-|
 Davidson:                               19524.391  3918.491  16.7% |------|
  Apply H:                                1618.405  1581.139   6.7% |--|
   HMM T:                                   37.265    37.265   0.2% |
  Subspace diag:                          3226.526     0.051   0.0% |
   calc_h_matrix:                         2295.523   677.984   2.9% ||
    Apply H:                              1617.539  1576.844   6.7% |--|
     HMM T:                                 40.695    40.695   0.2% |
   diagonalize:                             51.743    51.743   0.2% |
   rotate_psi:                             879.209   879.209   3.7% ||
  calc. matrices:                         7032.418  3806.603  16.2% |-----|
   Apply H:                               3225.815  3151.604  13.4% |----|
    HMM T:                                  74.212    74.212   0.3% |
  diagonalize:                            2182.435  2182.435   9.3% |---|
  rotate_psi:                             1546.116  1546.116   6.6% |--|
 Density:                                 1473.739     0.011   0.0% |
  Atomic density matrices:                   3.755     3.755   0.0% |
  Mix:                                     589.027   589.027   2.5% ||
  Multipole moments:                         0.161     0.161   0.0% |
  Pseudo density:                          880.785   880.775   3.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              737.861     3.517   0.0% |
  Atomic:                                  125.893    89.552   0.4% |
   XC Correction:                           36.341    36.341   0.2% |
  Calculate atomic Hamiltonians:           462.945   462.945   2.0% ||
  Communicate:                               0.225     0.225   0.0% |
  Poisson:                                   1.811     1.811   0.0% |
  XC 3D grid:                              143.470   143.470   0.6% |
 Orthonormalize:                            74.170     0.004   0.0% |
  calc_s_matrix:                            14.282    14.282   0.1% |
  inverse-cholesky:                          0.764     0.764   0.0% |
  projections:                              39.622    39.622   0.2% |
  rotate_psi_s:                             19.498    19.498   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     102.413   102.413   0.4% |
-------------------------------------------------------------------
Total:                                             23465.745 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 18:48:30 2023
