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

User:   lacmarco@node059.cluster
Date:   Mon Mar 27 12:11:08 2023
Arch:   x86_64
Pid:    76029
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: 254.08 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       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Pd    PPd    APd    Au     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PPd    PPd    PAu    Au                
                                                            
                Pd    PPd    PPd    APd    Pd               
           Au    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Au     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 Au     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 Au    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 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au    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 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au    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 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 Au     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 Au    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 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 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 Au    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 Pd    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 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 12:19:28  -234.869467
iter:   2 12:22:10  -218.019526  -1.32  -1.20
iter:   3 12:25:01  -208.244096  -1.33  -1.27
iter:   4 12:27:53  -231.160593  -0.75  -1.34
iter:   5 12:30:43  -195.445649  -1.09  -1.40
iter:   6 12:33:31  -186.875126  -1.93  -1.76
iter:   7 12:36:17  -184.561152  -2.34  -1.81
iter:   8 12:39:05  -183.368903  -2.10  -1.87
iter:   9 12:41:52  -181.866870  -2.24  -1.93
iter:  10 12:44:38  -181.600740  -2.81  -2.08
iter:  11 12:47:24  -181.640454c -3.15  -2.15
iter:  12 12:50:04  -181.624324c -3.17  -2.20
iter:  13 12:52:49  -181.369747c -3.23  -2.24
iter:  14 12:55:46  -181.332672c -3.28  -2.36
iter:  15 12:58:33  -181.194662c -3.57  -2.50
iter:  16 13:01:19  -181.108123c -3.83  -2.54
iter:  17 13:04:12  -181.111684c -3.86  -2.70
iter:  18 13:07:09  -181.087849c -4.12  -2.76
iter:  19 13:10:03  -181.062049c -4.22  -2.83
iter:  20 13:12:59  -181.047982c -4.24  -2.93
iter:  21 13:15:52  -181.051658c -4.84  -3.06
iter:  22 13:18:42  -181.041512c -4.57  -3.06
iter:  23 13:21:30  -181.040555c -4.73  -3.19
iter:  24 13:24:21  -181.055865c -4.88  -3.29
iter:  25 13:27:14  -181.038989c -5.25  -3.12
iter:  26 13:30:36  -181.038918c -5.75  -3.42
iter:  27 13:33:29  -181.038793c -5.33  -3.54
iter:  28 13:36:20  -181.038282c -6.14  -3.73
iter:  29 13:39:13  -181.038228c -6.35  -3.80
iter:  30 13:42:00  -181.038172c -5.93  -3.89
iter:  31 13:44:48  -181.038432c -6.16  -3.99
iter:  32 13:47:35  -181.037862c -6.34  -3.77
iter:  33 13:50:26  -181.037812c -6.92  -4.20c
iter:  34 13:53:15  -181.037692c -6.65  -4.28c
iter:  35 13:56:03  -181.037716c -7.35  -4.39c
iter:  36 13:58:51  -181.037704c -7.73c -4.46c

Converged after 36 iterations.

Dipole moment: (-29.806988, -2.542579, 0.081149) |e|*Ang

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

Kinetic:       -303.485697
Potential:      +36.739894
External:        +0.000000
XC:             +91.892148
Entropy (-ST):   -3.513852
Local:           -4.427124
--------------------------
Free energy:   -182.794630
Extrapolated:  -181.037704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49555    1.43255
  0   470     -0.47518    1.34627
  0   471     -0.46957    1.32132
  0   472     -0.45265    1.24353

  1   469     -0.44877    1.22523
  1   470     -0.43582    1.16294
  1   471     -0.42282    1.09905
  1   472     -0.41451    1.05778


Fermi level: -0.40294

No gap

Forces in eV/Ang:
  0 Pd    0.01354    0.10085   -0.11362
  1 Pd   -0.07776    0.11763    0.08020
  2 Au    0.11359    0.17496   -0.44563
  3 Pd   -0.11127    0.11391    0.06686
  4 Pd   -0.21045    0.14766   -0.06948
  5 Pd   -0.08683    0.02024    0.19771
  6 Pd   -0.10925   -0.02617   -0.14199
  7 Pd    0.07207    0.07958    0.27766
  8 Pd    0.04283   -0.18548   -0.22735
  9 Au    0.03854    0.15285    0.34437
 10 Pd   -0.25108   -0.17729    0.17436
 11 Au   -0.16344    0.35860    0.40447
 12 Pd    0.08243   -0.06093   -0.08711
 13 Pd   -0.03614   -0.13063    0.01865
 14 Pd    0.05758   -0.14040   -0.06393
 15 Pd    0.00287   -0.02220    0.12824
 16 Pd    0.01357   -0.16367   -0.08177
 17 Pd   -0.12216    0.00606    0.07419
 18 Au   -0.13938   -0.15726   -0.44577
 19 Pd    0.02893    0.10106    0.40868
 20 Pd   -0.16223   -0.00045    0.09178
 21 Pd    0.15566   -0.09570    0.22182
 22 Pd    0.04472   -0.06109   -0.04577
 23 Pd    0.00985    0.10660    0.15488
 24 Pd   -0.03083   -0.05215   -0.09426
 25 Pd   -0.16122    0.07600   -0.00928
 26 Pd   -0.00583    0.14307   -0.18887
 27 Pd    0.02512    0.17125   -0.07832
 28 Au   -0.02646   -0.02188    0.40300
 29 Pd   -0.01027   -0.00211   -0.06305
 30 Pd   -0.13215    0.10080   -0.22054
 31 Pd   -0.17153   -0.16060   -0.11937
 32 Au   -0.10119    0.33525   -0.63713
 33 Au    0.10840   -0.17495   -1.02480
 34 Pd    0.25680    0.16628   -0.12707
 35 Pd    0.18464    0.02428    0.07337
 36 Au    0.67449    0.22769    0.04755
 37 Pd    0.15058    0.30423   -0.12889
 38 Au   -0.65603    0.02814    0.24142
 39 Au    0.09413   -0.03728    0.42974
 40 Pd    0.20673    0.08853    0.08170
 41 Pd    0.14818   -0.01747   -0.04252
 42 Pd   -0.11172    0.12804   -0.20732
 43 Pd   -0.07269    0.13385   -0.09157
 44 Au    0.00468    0.00343    0.46261
 45 Pd   -0.00523   -0.00975   -0.06149
 46 Pd   -0.05006    0.04385    0.07165
 47 Pd    0.05222   -0.04064   -0.05950
 48 Pd    0.22433   -0.01783   -0.04015
 49 Pd    0.07853   -0.04585    0.00319
 50 Pd   -0.13506   -0.16599   -0.08260
 51 Au    0.00197   -0.62176    0.21173
 52 Pd    0.05577   -0.14511    0.02679
 53 Pd   -0.18497   -0.04021    0.11812
 54 Au    0.04716   -0.01785    0.01694
 55 Pd    0.16994   -0.03771   -0.06898
 56 Pd   -0.16121   -0.19364    0.25906
 57 Pd   -0.01730    0.03229    0.13993
 58 Pd    0.18903   -0.24307    0.27639
 59 Pd   -0.03344   -0.16802   -0.07201
 60 Pd   -0.03913    0.09648   -0.23367
 61 Pd    0.01658   -0.11431    0.00962
 62 Pd    0.19855   -0.03453   -0.09730

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703626    0.010085    9.988638    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113260    2.469135   10.008020    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.551159    0.017496    9.955437    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947438    2.468763   10.006686    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356285    3.291262   12.309885    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949882    0.821148   12.336604    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.528876    3.273879   12.302634    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128243    0.827082   12.344599    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544084    1.619700   14.610930    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.962419    4.110905   14.668103    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.352222    1.620519   14.651101    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.779750    4.131480   14.674113    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223101    4.908651   16.941787    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792480    2.444309   16.952363    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.964323    2.443332   16.944105    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540088    4.912524   10.012824    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959922    7.355749    9.991823    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.365114    4.915351   10.007419    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.782156    7.356390    9.955423    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217751    8.201346   12.357701    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.779871    5.733823   12.326011    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.392895    8.181670   12.339014    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.963037    5.727759   12.312256    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.378314    6.563652   14.649154    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.793011    9.005149   14.624240    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198736    6.560592   14.632737    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633039    9.024671   14.614778    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.379842    0.017125   16.942665    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.630977    7.369928   16.990798    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.538774   -0.000211   16.944193    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.782879    7.382196   16.928444    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.360177   -0.016060    9.988063    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.785975    2.490898    9.936287    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.875583   -0.017495    9.897520    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.309188    2.474000    9.987293    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.720735    3.278924   12.324170    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.350957    0.841893   12.321588    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.229916    3.306919   12.303943    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.730491    0.821938   12.340974    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.224271    1.634520   14.676640    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.654296    4.104473   14.641835    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.717090    1.636501   14.629413    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.109864    4.108424   14.612933    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.532531    4.928129   16.941341    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.121504    2.457715   16.996759    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.701748    4.913769   16.944349    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.278501    2.461758   16.957662    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220080    4.910680    9.994050    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.656056    7.370333    9.995985    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710125    4.910159   10.000319    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.107530    7.355517    9.991740    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539998    8.129064   12.338006    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.126613    5.719358   12.319511    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.033890    8.187220   12.328645    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.638339    5.732083   12.318527    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.069381    6.549221   14.626767    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.455031    8.991000   14.659572    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538071    6.556221   14.647658    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.977468    8.986058   14.661304    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.698928   -0.016802   16.943296    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.954652    7.381764   16.927131    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.866401   -0.011431   16.951459    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.140891    7.368663   16.940768    ( 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 14:03:00  -193.869973  -1.38
iter:   2 14:05:53  -225.399538  -1.29  -1.80
iter:   3 14:08:39  -185.159368  -1.88  -1.52
iter:   4 14:11:29  -182.247735  -2.35  -2.12
iter:   5 14:14:23  -181.822543  -2.98  -2.36
iter:   6 14:17:21  -181.774033  -3.07  -2.45
iter:   7 14:20:20  -181.554860c -3.52  -2.43
iter:   8 14:23:19  -181.415861c -3.42  -2.58
iter:   9 14:26:31  -181.386320c -3.94  -2.80
iter:  10 14:29:31  -181.381427c -4.35  -2.93
iter:  11 14:32:33  -181.374070c -4.76  -3.00
iter:  12 14:35:27  -181.373409c -4.73  -3.08
iter:  13 14:38:24  -181.375966c -4.69  -3.13
iter:  14 14:41:25  -181.368851c -5.03  -3.12
iter:  15 14:44:15  -181.366848c -5.13  -3.27
iter:  16 14:47:14  -181.366041c -5.47  -3.35
iter:  17 14:50:10  -181.366583c -5.55  -3.43
iter:  18 14:53:05  -181.365560c -5.53  -3.44
iter:  19 14:56:00  -181.366270c -5.60  -3.59
iter:  20 14:59:13  -181.365700c -5.70  -3.53
iter:  21 15:02:18  -181.364803c -5.98  -3.63
iter:  22 15:05:24  -181.364795c -6.02  -3.80
iter:  23 15:08:32  -181.364575c -6.21  -3.86
iter:  24 15:11:40  -181.364650c -6.50  -3.92
iter:  25 15:14:50  -181.364617c -6.66  -3.97
iter:  26 15:17:58  -181.364637c -6.79  -4.00c
iter:  27 15:21:04  -181.364651c -6.88  -4.03c
iter:  28 15:24:12  -181.364692c -6.87  -4.11c
iter:  29 15:27:19  -181.364633c -7.07  -4.20c
iter:  30 15:30:23  -181.364732c -7.33  -4.25c
iter:  31 15:33:32  -181.364715c -7.63c -4.29c

Converged after 31 iterations.

Dipole moment: (-31.258785, -1.655242, 0.096307) |e|*Ang

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

Kinetic:       -318.883333
Potential:      +49.907604
External:        +0.000000
XC:             +93.765089
Entropy (-ST):   -3.520954
Local:           -4.393598
--------------------------
Free energy:   -183.125192
Extrapolated:  -181.364715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49526    1.41161
  0   470     -0.48182    1.35431
  0   471     -0.47219    1.31151
  0   472     -0.45936    1.25246

  1   469     -0.45155    1.21559
  1   470     -0.44108    1.16515
  1   471     -0.42827    1.10226
  1   472     -0.41751    1.04877


Fermi level: -0.40775

No gap

Forces in eV/Ang:
  0 Pd    0.07178    0.00020   -0.03786
  1 Pd   -0.03322    0.01990    0.04451
  2 Au   -0.04048   -0.01509   -0.14010
  3 Pd   -0.05141    0.03038    0.04314
  4 Pd   -0.04233    0.05863    0.06509
  5 Pd   -0.18976    0.03080   -0.09725
  6 Pd    0.02099    0.00884    0.03761
  7 Pd    0.22053   -0.04371   -0.04437
  8 Pd   -0.06588    0.07440    0.04044
  9 Au   -0.04961    0.02831    0.12614
 10 Pd   -0.03849    0.08729    0.09317
 11 Au   -0.05526   -0.02511    0.14838
 12 Pd    0.08594   -0.00368   -0.01271
 13 Pd   -0.03437   -0.06909    0.06203
 14 Pd   -0.04925   -0.08322   -0.01813
 15 Pd   -0.01694   -0.00203    0.06279
 16 Pd   -0.01710   -0.03012   -0.01215
 17 Pd   -0.06412    0.02547    0.01508
 18 Au    0.05618    0.02712   -0.15497
 19 Pd   -0.05405    0.03751   -0.08404
 20 Pd   -0.03873    0.03730   -0.00858
 21 Pd    0.07369   -0.04799   -0.02836
 22 Pd    0.04910   -0.11511    0.08100
 23 Pd   -0.05700    0.02121    0.06548
 24 Pd    0.00664    0.01904    0.01579
 25 Pd    0.06590    0.07231    0.05988
 26 Pd   -0.01691   -0.08864    0.10113
 27 Pd   -0.02099   -0.00375    0.00185
 28 Au    0.02951    0.02892    0.12773
 29 Pd   -0.00997   -0.01115   -0.09441
 30 Pd   -0.03974    0.05575   -0.12077
 31 Pd    0.02815   -0.00663   -0.02793
 32 Au    0.03062   -0.05362   -0.23883
 33 Au   -0.03116    0.01080   -0.19448
 34 Pd    0.05528    0.03461   -0.07384
 35 Pd    0.09711    0.10772    0.02865
 36 Au   -0.30131   -0.12651   -0.08993
 37 Pd   -0.06513   -0.07004    0.02271
 38 Au    0.25196    0.00021   -0.13908
 39 Au   -0.01517   -0.00365   -0.12804
 40 Pd    0.01205    0.02423    0.00783
 41 Pd    0.13692    0.04653    0.20797
 42 Pd    0.06907   -0.05712    0.01009
 43 Pd   -0.08954    0.03314   -0.02800
 44 Au    0.02477    0.00572    0.16024
 45 Pd    0.02419    0.01037   -0.03048
 46 Pd    0.05200    0.00828    0.09368
 47 Pd    0.04163    0.05625   -0.05092
 48 Pd   -0.01024   -0.00436    0.02832
 49 Pd    0.04048   -0.01555    0.01063
 50 Pd   -0.02978   -0.05283    0.00446
 51 Au    0.00239    0.24416   -0.08595
 52 Pd   -0.01329   -0.10656   -0.02369
 53 Pd   -0.03103   -0.05669    0.01956
 54 Au   -0.01187    0.05009   -0.00689
 55 Pd   -0.03112    0.03154    0.04703
 56 Pd   -0.00089   -0.04795    0.06150
 57 Pd    0.02299   -0.07461    0.06249
 58 Pd    0.00313   -0.00904   -0.02822
 59 Pd    0.01602   -0.01335   -0.03198
 60 Pd   -0.02361    0.00520   -0.03713
 61 Pd    0.01113   -0.08024    0.08676
 62 Pd    0.03267   -0.02399    0.00727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711220    0.011668    9.982983    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108638    2.473005   10.013842    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548755    0.018654    9.934120    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.940426    2.473653   10.012160    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.348669    3.299582   12.315504    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.929016    0.824630   12.329663    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529343    3.274383   12.304304    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.152046    0.823818   12.344337    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537971    1.624480   14.611568    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.957912    4.116185   14.686415    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.344372    1.626752   14.663387    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.771533    4.134453   14.695643    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233219    4.907328   16.939129    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788384    2.435177   16.959033    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960149    2.432597   16.941250    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.538390    4.911971   10.021270    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958374    7.350115    9.989306    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.356624    4.918065   10.010119    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.785776    7.356743    9.932575    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212639    8.206770   12.355387    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.773373    5.737653   12.326550    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.402888    8.175251   12.339534    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968781    5.714971   12.319879    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.372603    6.567486   14.658289    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.793216    9.006301   14.624404    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.203017    6.569208   14.638753    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631210    9.017769   14.622255    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378071    0.019392   16.941642    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633603    7.372565   17.010182    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.537589   -0.001392   16.933504    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.776743    7.389493   16.912603    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.360415   -0.019231    9.983340    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.787558    2.490575    9.901846    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.874057   -0.019095    9.861636    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.318853    2.480137    9.977728    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.733586    3.290382   12.328254    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.330410    0.832406   12.313074    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.225549    3.304428   12.304282    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.746247    0.822396   12.330407    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.224169    1.633567   14.670126    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.658739    4.108337   14.643906    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.733471    1.641017   14.650149    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.115238    4.104532   14.610760    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.522194    4.933612   16.937042    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.124125    2.458356   17.020411    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.704156    4.914685   16.940261    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283075    2.463289   16.968410    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.225172    4.915837    9.987889    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.658478    7.369609    9.998276    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.715506    4.907849   10.001462    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.102374    7.347510    9.990919    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.540274    8.144548   12.332444    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.126110    5.706147   12.317489    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.027831    8.180765   12.332487    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.637849    5.736959   12.318080    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.068813    6.551882   14.630537    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.452441    8.983067   14.669912    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.540167    6.549046   14.656255    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.980719    8.981361   14.662683    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.700058   -0.020779   16.938891    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.951616    7.383793   16.919691    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867803   -0.021456   16.960534    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.147329    7.365660   16.940009    ( 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 15:38:14  -184.445086  -2.20
iter:   2 15:41:19  -200.750883  -1.78  -2.07
iter:   3 15:44:27  -182.444867  -2.32  -1.72
iter:   4 15:47:38  -181.527647  -2.94  -2.41
iter:   5 15:50:42  -181.462942  -3.77  -2.81
iter:   6 15:53:44  -181.455431c -3.92  -2.96
iter:   7 15:56:50  -181.439353c -4.54  -2.96
iter:   8 15:59:57  -181.431254c -4.49  -3.13
iter:   9 16:03:25  -181.428626c -4.86  -3.26
iter:  10 16:06:33  -181.428235c -5.36  -3.41
iter:  11 16:09:36  -181.427322c -5.59  -3.44
iter:  12 16:12:44  -181.426439c -5.60  -3.56
iter:  13 16:15:52  -181.426192c -5.43  -3.65
iter:  14 16:18:32  -181.426028c -6.09  -3.71
iter:  15 16:21:21  -181.425944c -6.23  -3.84
iter:  16 16:24:12  -181.425677c -6.37  -3.79
iter:  17 16:27:00  -181.425684c -6.34  -3.96
iter:  18 16:29:48  -181.425436c -6.60  -3.92
iter:  19 16:32:37  -181.425463c -6.87  -4.13c
iter:  20 16:35:26  -181.425491c -6.44  -4.17c
iter:  21 16:38:16  -181.425463c -7.03  -4.30c
iter:  22 16:41:06  -181.425496c -7.03  -4.33c
iter:  23 16:43:55  -181.425469c -7.58c -4.51c

Converged after 23 iterations.

Dipole moment: (-30.441229, -1.253248, 0.101693) |e|*Ang

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

Kinetic:       -321.723665
Potential:      +52.134433
External:        +0.000000
XC:             +94.407715
Entropy (-ST):   -3.521555
Local:           -4.483175
--------------------------
Free energy:   -183.186246
Extrapolated:  -181.425469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49726    1.40283
  0   470     -0.48763    1.36174
  0   471     -0.47652    1.31251
  0   472     -0.46463    1.25792

  1   469     -0.45392    1.20728
  1   470     -0.44458    1.16219
  1   471     -0.43148    1.09778
  1   472     -0.42025    1.04193


Fermi level: -0.41186

No gap

Forces in eV/Ang:
  0 Pd    0.01402   -0.01098    0.01434
  1 Pd   -0.00441   -0.01258    0.00710
  2 Au   -0.01244   -0.03184   -0.12008
  3 Pd    0.00050    0.00059    0.00848
  4 Pd    0.06915   -0.07511    0.05663
  5 Pd    0.07695   -0.00216   -0.06490
  6 Pd    0.05809    0.01814    0.07723
  7 Pd   -0.08572   -0.01908   -0.06377
  8 Pd   -0.01940    0.07629    0.08096
  9 Au   -0.00338   -0.01964    0.06200
 10 Pd    0.02964    0.02147   -0.08592
 11 Au   -0.00047   -0.01875    0.04366
 12 Pd    0.07029    0.00784    0.02663
 13 Pd    0.02891   -0.05809    0.05899
 14 Pd   -0.06952   -0.03849    0.05181
 15 Pd   -0.00933    0.00663    0.00819
 16 Pd   -0.01816    0.02019    0.02624
 17 Pd    0.00194   -0.00177   -0.00950
 18 Au    0.03909    0.02086   -0.08486
 19 Pd   -0.02610   -0.02354   -0.13723
 20 Pd    0.04880    0.00656    0.00009
 21 Pd   -0.00367    0.00822   -0.09086
 22 Pd   -0.04463    0.03760    0.09066
 23 Pd   -0.01281   -0.02929   -0.00136
 24 Pd    0.00294    0.03627   -0.02684
 25 Pd    0.05365    0.00685    0.02297
 26 Pd    0.00197   -0.03624    0.05406
 27 Pd   -0.01146   -0.04847    0.04322
 28 Au    0.02473    0.01221    0.09670
 29 Pd   -0.01492   -0.01337   -0.03567
 30 Pd    0.01024    0.01328   -0.02468
 31 Pd    0.03704    0.02281    0.01479
 32 Au    0.01467   -0.03250   -0.09611
 33 Au   -0.00942    0.01120   -0.11893
 34 Pd   -0.01022   -0.01018   -0.01132
 35 Pd   -0.05701   -0.08645    0.04579
 36 Au   -0.01422   -0.01661   -0.05422
 37 Pd   -0.07321   -0.03552   -0.01173
 38 Au    0.01831    0.03004   -0.11695
 39 Au    0.01097    0.00072   -0.03303
 40 Pd   -0.04163   -0.02177   -0.02854
 41 Pd   -0.00597    0.01234    0.03355
 42 Pd    0.04260   -0.04426    0.07612
 43 Pd   -0.06920   -0.01907    0.06358
 44 Au    0.02940    0.01565    0.13132
 45 Pd    0.02022    0.01293   -0.00515
 46 Pd    0.00585   -0.02330    0.04266
 47 Pd    0.01039    0.02112   -0.01182
 48 Pd   -0.03799    0.01188    0.00617
 49 Pd    0.00110    0.00732   -0.02764
 50 Pd    0.00861   -0.00306    0.02259
 51 Au   -0.00518    0.06128   -0.06785
 52 Pd    0.04585    0.06754    0.02859
 53 Pd    0.03815    0.04431    0.00936
 54 Au   -0.07531   -0.00358    0.00934
 55 Pd   -0.02808    0.00117    0.04800
 56 Pd    0.02842    0.03895   -0.03908
 57 Pd   -0.02243   -0.00013   -0.09552
 58 Pd   -0.04355    0.07767   -0.10026
 59 Pd    0.00491    0.02844    0.02377
 60 Pd   -0.00871   -0.01743    0.06409
 61 Pd    0.01201    0.00124    0.04575
 62 Pd   -0.02865   -0.01233    0.05990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715929    0.011372    9.982043    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.105988    2.473478   10.017294    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.546779    0.015981    9.909535    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937299    2.476094   10.015589    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.353172    3.294381   12.324237    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.929785    0.825810   12.319938    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536079    3.276658   12.313681    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.151307    0.820568   12.337679    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533422    1.634783   14.620646    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.955902    4.116500   14.702423    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.343861    1.631052   14.658542    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.767607    4.134806   14.710943    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.245967    4.907509   16.940947    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790121    2.424088   16.968817    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.950380    2.423203   16.946115    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.536616    4.912464   10.026072    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955637    7.349685    9.991152    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.353050    4.918935   10.010330    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.791332    7.358756    9.911633    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.207618    8.206462   12.339612    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.776056    5.739936   12.327143    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.406976    8.173348   12.329692    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965830    5.714260   12.333587    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.368871    6.565886   14.662318    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.793525    9.010906   14.620854    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.210497    6.573705   14.643830    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630709    9.011289   14.630920    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.376101    0.015133   16.946131    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.637499    7.374976   17.031025    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.535288   -0.003471   16.924780    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.775046    7.394348   16.902555    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.364275   -0.018372    9.982795    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.789533    2.487892    9.874249    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.872766   -0.019078    9.829159    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.322434    2.481979    9.972116    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.732485    3.284542   12.335659    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.323408    0.827624   12.303413    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.215637    3.300409   12.302481    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.751946    0.826305   12.313175    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.225831    1.633131   14.665345    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.656297    4.107582   14.641608    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.739747    1.644195   14.662111    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122014    4.098201   14.618239    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.509531    4.933998   16.942651    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.128708    2.460504   17.047330    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.707509    4.916560   16.937797    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.285362    2.461259   16.978032    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.228622    4.920228    9.983820    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.655757    7.370684    9.999751    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.718056    4.907644    9.998593    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.100851    7.343344    9.992984    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539766    8.155455   12.322960    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.131661    5.708536   12.320251    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.029312    8.183419   12.335592    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.628780    5.738360   12.319099    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.065898    6.552909   14.637509    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.454201    8.983877   14.670291    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538215    6.546360   14.648675    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.977509    8.987897   14.652266    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.700955   -0.019586   16.939743    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.949224    7.382877   16.923559    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869864   -0.025683   16.969624    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.147195    7.362864   16.946531    ( 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 16:48:00  -182.156413  -2.56
iter:   2 16:50:48  -185.854788  -2.48  -2.39
iter:   3 16:53:34  -181.731397  -2.82  -2.02
iter:   4 16:56:20  -181.481613  -3.71  -2.66
iter:   5 16:59:07  -181.473557c -4.35  -3.09
iter:   6 17:01:54  -181.469036c -4.62  -3.16
iter:   7 17:04:42  -181.464528c -4.96  -3.25
iter:   8 17:07:28  -181.463833c -4.93  -3.39
iter:   9 17:10:14  -181.463483c -5.42  -3.48
iter:  10 17:13:00  -181.462808c -5.84  -3.55
iter:  11 17:15:47  -181.462427c -5.81  -3.61
iter:  12 17:18:36  -181.462278c -5.82  -3.78
iter:  13 17:21:26  -181.461983c -6.06  -3.89
iter:  14 17:24:25  -181.461958c -6.63  -3.97
iter:  15 17:27:11  -181.461934c -6.83  -4.05c
iter:  16 17:29:58  -181.461803c -6.86  -3.99
iter:  17 17:32:46  -181.461587c -6.58  -4.11c
iter:  18 17:35:32  -181.461590c -7.00  -4.24c
iter:  19 17:38:20  -181.461556c -7.31  -4.32c
iter:  20 17:41:07  -181.461590c -7.15  -4.39c
iter:  21 17:43:53  -181.461608c -7.42c -4.47c

Converged after 21 iterations.

Dipole moment: (-29.784560, -0.529902, 0.105691) |e|*Ang

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

Kinetic:       -326.495149
Potential:      +56.095956
External:        +0.000000
XC:             +95.189775
Entropy (-ST):   -3.514855
Local:           -4.494762
--------------------------
Free energy:   -183.219035
Extrapolated:  -181.461608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50022    1.40159
  0   470     -0.49198    1.36645
  0   471     -0.48131    1.31938
  0   472     -0.46800    1.25842

  1   469     -0.45514    1.19749
  1   470     -0.44613    1.15384
  1   471     -0.43359    1.09212
  1   472     -0.42300    1.03942


Fermi level: -0.41511

No gap

Forces in eV/Ang:
  0 Pd   -0.02744   -0.01282   -0.01365
  1 Pd    0.01787   -0.01417    0.01545
  2 Au    0.02644    0.01292   -0.06280
  3 Pd    0.02196   -0.00903    0.00535
  4 Pd    0.06720   -0.01999   -0.00066
  5 Pd    0.04821   -0.04325   -0.01001
  6 Pd    0.02776   -0.00409    0.05429
  7 Pd   -0.06781    0.00929   -0.02808
  8 Pd    0.01579   -0.00486    0.00790
  9 Au    0.04356   -0.01384    0.03852
 10 Pd    0.03559   -0.04514   -0.06073
 11 Au    0.03037   -0.00069    0.01001
 12 Pd    0.05299    0.00594    0.03333
 13 Pd    0.03639   -0.05421    0.01520
 14 Pd   -0.01063   -0.03476    0.06091
 15 Pd    0.00797    0.00283    0.00835
 16 Pd    0.01025    0.01930    0.01790
 17 Pd    0.02996   -0.00882    0.03555
 18 Au   -0.02177   -0.02200   -0.04392
 19 Pd    0.01083    0.01238   -0.07726
 20 Pd    0.00596   -0.01554   -0.00586
 21 Pd   -0.02357   -0.00732   -0.06813
 22 Pd    0.00454    0.04549    0.03032
 23 Pd    0.01099    0.00325   -0.03488
 24 Pd   -0.01083    0.01367   -0.08349
 25 Pd    0.00933   -0.00759    0.00466
 26 Pd    0.00098    0.02601   -0.03276
 27 Pd    0.00614   -0.02735    0.01803
 28 Au   -0.00252   -0.00538    0.06341
 29 Pd   -0.01973   -0.01687    0.00770
 30 Pd    0.02913   -0.00627    0.00989
 31 Pd    0.00431    0.00986   -0.01324
 32 Au   -0.00062    0.02304   -0.02808
 33 Au    0.01906    0.00091   -0.07585
 34 Pd   -0.03172   -0.01386    0.00957
 35 Pd   -0.06764   -0.04617    0.02614
 36 Au    0.05161    0.03672   -0.03658
 37 Pd   -0.04120    0.00074   -0.04680
 38 Au   -0.02278    0.01349   -0.06487
 39 Au   -0.00169    0.01189    0.02639
 40 Pd   -0.03383   -0.03953   -0.02563
 41 Pd   -0.05125   -0.00203   -0.01568
 42 Pd   -0.02843   -0.00796    0.05670
 43 Pd   -0.02962   -0.00309    0.07669
 44 Au   -0.02517   -0.00376    0.09362
 45 Pd   -0.00602   -0.01068    0.01236
 46 Pd   -0.00106   -0.02174    0.00275
 47 Pd   -0.01916   -0.02082    0.00212
 48 Pd   -0.00132    0.01451   -0.00605
 49 Pd   -0.02022    0.00961    0.02019
 50 Pd    0.00628    0.02375    0.00760
 51 Au   -0.00513    0.00692   -0.05205
 52 Pd   -0.04402    0.04903    0.03932
 53 Pd    0.01430    0.03468    0.01554
 54 Au    0.02533   -0.03743    0.00468
 55 Pd   -0.01098   -0.01486    0.01101
 56 Pd    0.02000    0.06037   -0.04309
 57 Pd   -0.02921    0.05655   -0.04037
 58 Pd   -0.01379    0.03204   -0.04432
 59 Pd   -0.01209    0.02583    0.01586
 60 Pd   -0.01572   -0.00201    0.01570
 61 Pd    0.01073    0.01677   -0.00767
 62 Pd   -0.01600    0.00877    0.03104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715814    0.009638    9.977921    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106401    2.472523   10.022751    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549261    0.017129    9.884161    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937459    2.477019   10.019371    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363242    3.291694   12.329322    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.931187    0.820585   12.312250    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543265    3.277082   12.326430    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147795    0.819659   12.330345    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532180    1.639687   14.625824    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.960470    4.115936   14.719896    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.347049    1.627817   14.650847    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.768455    4.135352   14.724635    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.262187    4.908161   16.946111    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795223    2.408679   16.977005    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943601    2.410988   16.956662    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.536644    4.912948   10.031706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955683    7.350958    9.993961    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.353837    4.918734   10.016708    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.791363    7.356392    9.890123    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.205749    8.209848   12.320318    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.776175    5.739587   12.326522    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.407812    8.169583   12.315200    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.967144    5.717158   12.346010    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.367357    6.566851   14.661102    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.792054    9.015226   14.606636    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216346    6.576851   14.648395    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630105    9.010537   14.631692    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.375720    0.009745   16.950436    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.639453    7.375911   17.054503    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.530971   -0.007265   16.919366    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.777172    7.397398   16.895546    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.366701   -0.017309    9.979186    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.790805    2.489968    9.849254    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.874640   -0.019229    9.794836    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.321587    2.482251    9.968614    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.725317    3.278647   12.343769    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.321582    0.828290   12.291289    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203873    3.297855   12.294748    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.756250    0.830020   12.292871    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.226066    1.634561   14.665098    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.651235    4.102234   14.637282    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.739110    1.646527   14.670781    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121990    4.093166   14.629510    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.496907    4.935222   16.955523    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.127357    2.460939   17.079113    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.708615    4.915912   16.937572    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.287558    2.457518   16.985428    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.228490    4.920325    9.980734    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.655005    7.373154   10.000136    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.717473    4.908395   10.000991    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.099791    7.343137    9.994800    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.538855    8.166266   12.309226    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.126712    5.713142   12.326780    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.030432    8.187877   12.340270    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.629035    5.734606   12.320061    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062695    6.551860   14.643160    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.457370    8.991344   14.666649    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.533587    6.551867   14.641991    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.974923    8.994216   14.641470    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.699806   -0.016150   16.941250    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.944953    7.382734   16.925440    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.872746   -0.027691   16.974740    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.146429    7.362260   16.953750    ( 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 17:47:53  -182.220695  -2.52
iter:   2 17:50:39  -185.881231  -2.46  -2.38
iter:   3 17:53:25  -181.837509  -2.77  -2.02
iter:   4 17:56:10  -181.504483  -3.67  -2.62
iter:   5 17:58:56  -181.496425c -4.26  -3.08
iter:   6 18:01:42  -181.490287c -4.71  -3.13
iter:   7 18:04:25  -181.486737c -4.89  -3.25
iter:   8 18:07:15  -181.485358c -4.97  -3.37
iter:   9 18:10:03  -181.485037c -5.42  -3.48
iter:  10 18:12:51  -181.484471c -5.76  -3.53
iter:  11 18:15:39  -181.483861c -5.62  -3.58
iter:  12 18:18:26  -181.483717c -5.82  -3.80
iter:  13 18:21:14  -181.483469c -6.09  -3.86
iter:  14 18:24:02  -181.483466c -6.55  -3.98
iter:  15 18:26:49  -181.483398c -6.71  -4.03c
iter:  16 18:29:34  -181.483243c -6.83  -3.99
iter:  17 18:32:19  -181.483046c -6.62  -4.13c
iter:  18 18:35:05  -181.483047c -6.97  -4.26c
iter:  19 18:37:51  -181.482999c -7.20  -4.31c
iter:  20 18:40:36  -181.483039c -7.05  -4.39c
iter:  21 18:43:21  -181.483035c -7.37  -4.46c
iter:  22 18:46:05  -181.483035c -7.46c -4.37c

Converged after 22 iterations.

Dipole moment: (-28.948249, 0.201154, 0.103624) |e|*Ang

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

Kinetic:       -330.551994
Potential:      +59.410582
External:        +0.000000
XC:             +95.921512
Entropy (-ST):   -3.506171
Local:           -4.510049
--------------------------
Free energy:   -183.236120
Extrapolated:  -181.483035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50345    1.40183
  0   470     -0.49664    1.37289
  0   471     -0.48642    1.32805
  0   472     -0.47024    1.25405

  1   469     -0.45701    1.19123
  1   470     -0.44733    1.14420
  1   471     -0.43644    1.09050
  1   472     -0.42556    1.03633


Fermi level: -0.41829

No gap

Forces in eV/Ang:
  0 Pd   -0.01555   -0.01018   -0.04457
  1 Pd    0.02186   -0.00142    0.03231
  2 Au    0.00829    0.01490   -0.01241
  3 Pd    0.03084   -0.00596    0.01416
  4 Pd    0.00569    0.00572   -0.00941
  5 Pd    0.01959   -0.02056    0.01735
  6 Pd   -0.00474    0.01090    0.03465
  7 Pd   -0.02888    0.03111   -0.00359
  8 Pd    0.01970   -0.03819   -0.00417
  9 Au    0.01621    0.00375    0.03755
 10 Pd    0.01668   -0.04226   -0.00639
 11 Au    0.03819    0.01101   -0.00072
 12 Pd    0.01542   -0.01042    0.03055
 13 Pd    0.01990   -0.02174   -0.00855
 14 Pd    0.02402   -0.02068    0.03021
 15 Pd    0.00998    0.00244    0.04674
 16 Pd    0.01281   -0.00088   -0.01016
 17 Pd    0.02030   -0.00919    0.04092
 18 Au   -0.01612   -0.01411   -0.00999
 19 Pd    0.02380   -0.02113   -0.01866
 20 Pd    0.03126    0.00497    0.01182
 21 Pd   -0.02679    0.00598   -0.02638
 22 Pd   -0.01703    0.01901   -0.00569
 23 Pd    0.02563    0.03103   -0.02968
 24 Pd   -0.01648   -0.01546   -0.06009
 25 Pd   -0.01237   -0.00389   -0.02755
 26 Pd   -0.01083    0.02452   -0.03510
 27 Pd    0.00810   -0.02179   -0.00373
 28 Au   -0.00196   -0.00075    0.00280
 29 Pd   -0.02150   -0.01045    0.01911
 30 Pd    0.01960   -0.00396    0.01458
 31 Pd   -0.00162    0.00321   -0.04033
 32 Au   -0.01219    0.01514    0.00392
 33 Au    0.01307    0.00666   -0.02986
 34 Pd   -0.02863   -0.01011    0.00242
 35 Pd   -0.01470   -0.00904    0.00175
 36 Au    0.04846    0.03716    0.01101
 37 Pd    0.00465    0.01968   -0.02947
 38 Au   -0.02296    0.00155   -0.01371
 39 Au   -0.00587    0.00611    0.00361
 40 Pd   -0.02387   -0.02129    0.00712
 41 Pd   -0.03951   -0.02015   -0.03375
 42 Pd   -0.02299    0.01941    0.03996
 43 Pd    0.01567   -0.00209    0.03576
 44 Au   -0.02483   -0.02115    0.02663
 45 Pd   -0.01958   -0.01745    0.03222
 46 Pd   -0.01035   -0.00884   -0.00445
 47 Pd   -0.01720   -0.01402    0.00783
 48 Pd    0.00535    0.00345   -0.00624
 49 Pd   -0.01586   -0.00058    0.04092
 50 Pd    0.00429    0.02962   -0.00184
 51 Au   -0.00510   -0.03448   -0.00812
 52 Pd   -0.01979    0.00991    0.03345
 53 Pd   -0.00231    0.00715    0.00558
 54 Au   -0.00079   -0.00211    0.00636
 55 Pd   -0.00662    0.00288    0.02572
 56 Pd    0.00782    0.03067   -0.02438
 57 Pd   -0.01888    0.03669    0.02402
 58 Pd    0.01625   -0.00571   -0.00271
 59 Pd   -0.00986   -0.00676   -0.00584
 60 Pd   -0.00731    0.01040   -0.02888
 61 Pd    0.00700    0.00788   -0.03199
 62 Pd   -0.01799    0.02616   -0.00341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714967    0.007769    9.970755    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108828    2.472245   10.029026    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.550174    0.018675    9.872717    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.940855    2.476916   10.022859    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366695    3.291404   12.331040    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.932856    0.817128   12.310527    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545445    3.279074   12.335622    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.144693    0.822725   12.326694    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533313    1.637934   14.628277    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.962880    4.116439   14.731712    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.349820    1.622969   14.648172    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.772877    4.136466   14.730533    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.270213    4.906960   16.951555    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799003    2.400408   16.979547    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943457    2.403694   16.963602    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.537582    4.913457   10.040252    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.956844    7.350966    9.993459    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.355797    4.917784   10.023612    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.790626    7.354669    9.880265    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.207330    8.207877   12.310297    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.780656    5.740815   12.327912    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.405445    8.169020   12.306671    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965020    5.719383   12.350637    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369451    6.571027   14.657845    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789665    9.014970   14.595254    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217728    6.578167   14.646915    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.628327    9.011853   14.629437    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.376237    0.004846   16.951622    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.640452    7.376621   17.063630    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526760   -0.009868   16.918780    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.779805    7.398589   16.893760    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.367966   -0.016423    9.972839    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.790074    2.491296    9.839040    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.876247   -0.018119    9.778083    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.318305    2.481345    9.966892    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.722235    3.276097   12.347002    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.323670    0.831490   12.287988    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.199851    3.298512   12.289188    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.757505    0.831588   12.282812    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.225381    1.635622   14.663410    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.646492    4.098241   14.636952    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.735555    1.645181   14.671559    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120581    4.093172   14.638661    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.493781    4.935386   16.963761    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.124636    2.458569   17.094311    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.706931    4.913815   16.941285    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.287432    2.455256   16.988521    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.226958    4.919611    9.980173    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.654855    7.374286    9.999863    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.715854    4.908368   10.006615    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.099808    7.346173    9.995367    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.537919    8.168058   12.302926    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123716    5.715129   12.332856    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.030524    8.189787   12.342519    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.627455    5.734147   12.321204    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060287    6.552458   14.649293    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.459502    8.996968   14.662899    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.529974    6.556929   14.642979    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.975908    8.995950   14.636753    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.698536   -0.016091   16.940741    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.942561    7.383904   16.922499    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.874678   -0.028215   16.973587    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.143900    7.365056   16.955965    ( 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 18:50:06  -181.658122  -2.98
iter:   2 18:52:49  -182.005712  -3.21  -2.70
iter:   3 18:55:35  -181.677828c -3.49  -2.47
iter:   4 18:58:25  -181.496308  -4.25  -2.67
iter:   5 19:01:15  -181.494075c -4.91  -3.32
iter:   6 19:04:05  -181.491840c -5.15  -3.44
iter:   7 19:06:54  -181.490980c -5.21  -3.54
iter:   8 19:09:42  -181.490721c -5.71  -3.69
iter:   9 19:12:28  -181.490491c -5.99  -3.77
iter:  10 19:15:16  -181.491014c -5.83  -3.89
iter:  11 19:18:05  -181.490712c -6.18  -3.88
iter:  12 19:20:54  -181.490405c -6.54  -3.92
iter:  13 19:23:46  -181.490449c -6.89  -4.20c
iter:  14 19:26:38  -181.490316c -6.96  -4.26c
iter:  15 19:29:28  -181.490321c -7.07  -4.34c
iter:  16 19:32:21  -181.490267c -7.21  -4.45c
iter:  17 19:35:10  -181.490242c -7.45c -4.52c

Converged after 17 iterations.

Dipole moment: (-28.400743, 0.784037, 0.105226) |e|*Ang

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

Kinetic:       -332.633380
Potential:      +61.146372
External:        +0.000000
XC:             +96.256917
Entropy (-ST):   -3.501858
Local:           -4.509222
--------------------------
Free energy:   -183.241171
Extrapolated:  -181.490242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50565    1.40327
  0   470     -0.49890    1.37461
  0   471     -0.48925    1.33240
  0   472     -0.47143    1.25099

  1   469     -0.45874    1.19063
  1   470     -0.44847    1.14069
  1   471     -0.43849    1.09147
  1   472     -0.42710    1.03478


Fermi level: -0.42014

No gap

Forces in eV/Ang:
  0 Pd   -0.00450    0.00286   -0.03411
  1 Pd    0.01813    0.01550    0.01928
  2 Au   -0.00156    0.01371    0.02584
  3 Pd    0.00882    0.00133    0.01237
  4 Pd   -0.02553    0.02111    0.01630
  5 Pd   -0.01144    0.00149    0.01019
  6 Pd   -0.01173    0.00520    0.02501
  7 Pd    0.02063    0.01168   -0.00104
  8 Pd   -0.00060   -0.02425   -0.00158
  9 Au    0.02088    0.01107    0.00845
 10 Pd   -0.00230   -0.00066    0.01263
 11 Au   -0.00738    0.01055   -0.01336
 12 Pd   -0.01980   -0.00198    0.01534
 13 Pd   -0.00092    0.00062   -0.01939
 14 Pd    0.02399   -0.01488    0.00013
 15 Pd   -0.00033   -0.00397    0.03023
 16 Pd    0.00365   -0.01386   -0.02823
 17 Pd    0.00480   -0.00183    0.02457
 18 Au   -0.00678   -0.00517    0.01070
 19 Pd    0.00250    0.00624    0.00001
 20 Pd   -0.00610    0.01041    0.00597
 21 Pd   -0.00992    0.01261   -0.01756
 22 Pd   -0.00319   -0.00485    0.00059
 23 Pd    0.01545    0.00577   -0.02616
 24 Pd    0.00390   -0.01437   -0.01981
 25 Pd   -0.01067    0.00407   -0.00070
 26 Pd   -0.01731    0.00536   -0.01703
 27 Pd    0.00091   -0.00538   -0.01469
 28 Au   -0.01827   -0.00199   -0.03101
 29 Pd   -0.01230   -0.00533    0.00558
 30 Pd    0.01040   -0.00647    0.00346
 31 Pd   -0.00829   -0.00092   -0.03399
 32 Au   -0.01196    0.00717    0.01313
 33 Au    0.00898    0.00349    0.00536
 34 Pd   -0.00574   -0.00311   -0.00485
 35 Pd    0.01671    0.03415   -0.00171
 36 Au    0.01422    0.00390   -0.00027
 37 Pd    0.02097    0.01301   -0.01150
 38 Au   -0.00954   -0.00515    0.00010
 39 Au   -0.00799   -0.00216   -0.01424
 40 Pd    0.01350    0.00807    0.01326
 41 Pd    0.00500   -0.00615   -0.01979
 42 Pd   -0.01667    0.00771    0.01956
 43 Pd    0.02359   -0.00319    0.01017
 44 Au   -0.00396   -0.01976   -0.02863
 45 Pd   -0.00682   -0.01453    0.02493
 46 Pd   -0.01217   -0.01038   -0.01513
 47 Pd   -0.00847   -0.00427   -0.00171
 48 Pd    0.01082   -0.00519   -0.00992
 49 Pd    0.00341   -0.00363    0.03008
 50 Pd    0.00149    0.00745   -0.01067
 51 Au   -0.00083   -0.02028    0.01283
 52 Pd   -0.01773   -0.00767    0.02557
 53 Pd   -0.00116   -0.01134   -0.00828
 54 Au    0.02610    0.00041    0.01045
 55 Pd   -0.01028    0.00508    0.01062
 56 Pd   -0.00220   -0.00275   -0.02227
 57 Pd   -0.00100    0.00428    0.03152
 58 Pd    0.01037   -0.01826   -0.00107
 59 Pd   -0.00028   -0.02473   -0.01822
 60 Pd    0.00641    0.00569   -0.02991
 61 Pd    0.00348    0.00234   -0.03365
 62 Pd   -0.00734    0.01778   -0.01342

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    62.808    62.808   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    293.133   293.133   1.1% |
Hamiltonian:                                43.777     0.160   0.0% |
 Atomic:                                    15.313    13.785   0.1% |
  XC Correction:                             1.528     1.528   0.0% |
 Calculate atomic Hamiltonians:             21.454    21.454   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.080     0.080   0.0% |
 XC 3D grid:                                 6.764     6.764   0.0% |
LCAO initialization:                       290.324     0.422   0.0% |
 LCAO eigensolver:                          10.205     0.006   0.0% |
  Calculate projections:                     0.180     0.180   0.0% |
  DenseAtomicCorrection:                     0.121     0.121   0.0% |
  Distribute overlap matrix:                 0.034     0.034   0.0% |
  Orbital Layouts:                           1.460     1.460   0.0% |
  Potential matrix:                          8.293     8.293   0.0% |
  Sum over cells:                            0.111     0.111   0.0% |
 LCAO to grid:                             277.271   277.271   1.0% |
 Set positions (LCAO WFS):                   2.427     0.573   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.385     1.385   0.0% |
  ST tci:                                    0.378     0.378   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                0.739     0.739   0.0% |
Redistribute:                                0.102     0.102   0.0% |
SCF-cycle:                               25903.045  1037.210   3.9% |-|
 Davidson:                               22144.151  4160.676  15.6% |-----|
  Apply H:                                1992.234  1955.946   7.3% |--|
   HMM T:                                   36.289    36.289   0.1% |
  Subspace diag:                          3627.209     0.057   0.0% |
   calc_h_matrix:                         2615.372   648.244   2.4% ||
    Apply H:                              1967.128  1929.732   7.2% |--|
     HMM T:                                 37.396    37.396   0.1% |
   diagonalize:                             81.829    81.829   0.3% |
   rotate_psi:                             929.951   929.951   3.5% ||
  calc. matrices:                         8082.026  4152.756  15.6% |-----|
   Apply H:                               3929.270  3858.027  14.5% |-----|
    HMM T:                                  71.243    71.243   0.3% |
  diagonalize:                            2667.726  2667.726  10.0% |---|
  rotate_psi:                             1614.280  1614.280   6.0% |-|
 Density:                                 1803.217     0.012   0.0% |
  Atomic density matrices:                   5.340     5.340   0.0% |
  Mix:                                     655.406   655.406   2.5% ||
  Multipole moments:                         0.212     0.212   0.0% |
  Pseudo density:                         1142.247  1142.237   4.3% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              845.197     4.134   0.0% |
  Atomic:                                  159.379   123.760   0.5% |
   XC Correction:                           35.619    35.619   0.1% |
  Calculate atomic Hamiltonians:           519.942   519.942   1.9% ||
  Communicate:                               0.257     0.257   0.0% |
  Poisson:                                   2.129     2.129   0.0% |
  XC 3D grid:                              159.357   159.357   0.6% |
 Orthonormalize:                            73.270     0.004   0.0% |
  calc_s_matrix:                            13.650    13.650   0.1% |
  inverse-cholesky:                          1.041     1.041   0.0% |
  projections:                              39.986    39.986   0.1% |
  rotate_psi_s:                             18.589    18.589   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      96.848    96.848   0.4% |
-------------------------------------------------------------------
Total:                                             26690.778 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:35:59 2023
