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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 13:17:01 2023
Arch:   x86_64
Pid:    1620
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 ...

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

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

Reference energy: -14094373.452967

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: 253.72 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:24:52  -239.284138
iter:   2 13:27:35  -223.236818  -1.32  -1.20
iter:   3 13:30:13  -239.770411  -1.28  -1.26
iter:   4 13:32:55  -208.066848  -1.14  -1.24
iter:   5 13:35:38  -199.105984  -0.80  -1.41
iter:   6 13:38:21  -190.923632  -1.90  -1.73
iter:   7 13:41:03  -187.656501  -2.20  -1.80
iter:   8 13:43:44  -185.993338  -2.14  -1.86
iter:   9 13:46:25  -186.184981  -2.17  -1.98
iter:  10 13:49:09  -186.041845c -2.79  -2.07
iter:  11 13:51:49  -185.216511  -3.19  -2.06
iter:  12 13:54:32  -185.033416  -3.18  -2.18
iter:  13 13:57:15  -184.888569c -3.15  -2.33
iter:  14 13:59:54  -184.808483c -3.49  -2.46
iter:  15 14:02:38  -184.824087c -3.75  -2.55
iter:  16 14:05:21  -185.115062c -3.52  -2.57
iter:  17 14:08:06  -184.711842c -3.71  -2.46
iter:  18 14:10:51  -184.693535c -3.81  -2.79
iter:  19 14:13:35  -184.679617c -4.47  -2.94
iter:  20 14:16:19  -184.675533c -4.83  -3.05
iter:  21 14:19:03  -184.675880c -4.85  -3.12
iter:  22 14:21:48  -184.696365c -4.48  -3.13
iter:  23 14:24:33  -184.671643c -4.94  -3.07
iter:  24 14:27:17  -184.670584c -5.39  -3.29
iter:  25 14:30:02  -184.670363c -5.55  -3.38
iter:  26 14:32:49  -184.671061c -5.61  -3.48
iter:  27 14:35:35  -184.669978c -5.98  -3.55
iter:  28 14:38:20  -184.671220c -5.85  -3.64
iter:  29 14:41:05  -184.669949c -5.77  -3.66
iter:  30 14:43:51  -184.669816c -5.97  -3.70
iter:  31 14:46:36  -184.669874c -6.24  -3.95
iter:  32 14:49:19  -184.669932c -6.78  -4.04c
iter:  33 14:52:03  -184.669585c -6.92  -4.08c
iter:  34 14:54:51  -184.669719c -7.02  -4.11c
iter:  35 14:57:38  -184.669456c -6.98  -4.20c
iter:  36 15:00:29  -184.669510c -7.39  -4.18c
iter:  37 15:03:17  -184.669428c -7.29  -4.30c
iter:  38 15:06:04  -184.669442c -7.36  -4.37c
iter:  39 15:08:52  -184.669227c -7.51c -4.47c

Converged after 39 iterations.

Dipole moment: (-32.286501, -2.969373, -0.015372) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -308.740189
Potential:      +40.679430
External:        +0.000000
XC:             +89.365309
Entropy (-ST):   -3.471120
Local:           -4.238218
--------------------------
Free energy:   -186.404787
Extrapolated:  -184.669227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.42585    1.39601
  0   476     -0.41831    1.36376
  0   477     -0.39449    1.25626
  0   478     -0.38078    1.19119

  1   475     -0.37724    1.17408
  1   476     -0.35950    1.08697
  1   477     -0.34256    1.00249
  1   478     -0.32194    0.89972


Fermi level: -0.34206

No gap

Forces in eV/Ang:
  0 Au   -0.11656   -0.07116   -0.60512
  1 Pd   -0.00680    0.07879   -0.11448
  2 Pd    0.13882   -0.09590   -0.18940
  3 Pd    0.08663   -0.01348   -0.06741
  4 Pd    0.13264    0.20874   -0.12221
  5 Au    0.25462   -0.14117   -0.41743
  6 Pd    0.08208    0.15916    0.03244
  7 Au   -0.20573    0.02741    0.01554
  8 Au   -0.09299    0.04005    0.19799
  9 Pd   -0.15852    0.11485   -0.20524
 10 Au    0.17502   -0.02921   -0.06528
 11 Pd   -0.00869   -0.00509   -0.52691
 12 Au    0.19583    0.23547    0.64698
 13 Au    0.00640   -0.10398    0.66552
 14 Au   -0.29467    0.04337    0.65433
 15 Pd   -0.07146   -0.00651    0.22626
 16 Au    0.11463   -0.07407   -0.60479
 17 Pd    0.02852    0.02340    0.03477
 18 Pd    0.12844    0.01665    0.08435
 19 Pd    0.06479   -0.14241    0.07495
 20 Pd    0.04986   -0.32268    0.01982
 21 Pd    0.05576   -0.02241   -0.12399
 22 Pd   -0.08921   -0.17826    0.06573
 23 Pd    0.20267   -0.00931    0.08462
 24 Au   -0.02081    0.18991   -0.22256
 25 Pd   -0.01193   -0.13635    0.08078
 26 Pd    0.10152    0.31225   -0.25051
 27 Pd    0.01948   -0.43920    0.08606
 28 Pd   -0.18186   -0.22550    0.07620
 29 Pd    0.04371    0.12213   -0.07142
 30 Pd    0.04798   -0.24005    0.05552
 31 Pd    0.09043    0.28166    0.08720
 32 Pd    0.08656   -0.05870   -0.01199
 33 Pd    0.02097    0.01251    0.11154
 34 Pd   -0.12894   -0.02563    0.08684
 35 Pd   -0.07949    0.14833    0.07582
 36 Pd   -0.15523    0.00343   -0.07545
 37 Pd   -0.26921    0.02307    0.15736
 38 Pd   -0.04427   -0.02547   -0.13835
 39 Pd    0.24222   -0.03862   -0.09235
 40 Pd    0.19286   -0.09842   -0.36862
 41 Au    0.13189   -0.08018   -0.26102
 42 Pd   -0.24285   -0.15322   -0.09709
 43 Pd    0.06949    0.20997   -0.07358
 44 Pd   -0.08562    0.13299   -0.05127
 45 Au   -0.11146    0.04954    0.60951
 46 Pd    0.13522    0.17104    0.05929
 47 Pd    0.13370   -0.09272    0.14062
 48 Pd    0.02158   -0.01030    0.13477
 49 Pd   -0.02095    0.00419    0.08179
 50 Pd   -0.22553   -0.06057   -0.04922
 51 Pd   -0.06500    0.22655   -0.03989
 52 Pd    0.03925    0.18584    0.10252
 53 Au   -0.13700    0.09362    0.20696
 54 Pd   -0.00063   -0.01184    0.03958
 55 Pd   -0.18046    0.08355   -0.08517
 56 Pd    0.03459    0.20705    0.07539
 57 Pd   -0.01227   -0.23944   -0.21951
 58 Pd   -0.12200    0.03564    0.03914
 59 Pd   -0.01623    0.07301   -0.22160
 60 Pd    0.04626   -0.09357   -0.04680
 61 Pd   -0.06882    0.04638    0.05178
 62 Au    0.12207   -0.17295    0.45464
 63 Pd   -0.08232   -0.14369   -0.12108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.690615   -0.007116    9.939488    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120356    2.465251    9.988552    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553683   -0.009590    9.981060    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967228    2.456024    9.993259    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390593    3.297370   12.304612    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.984027    0.805007   12.275089    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548009    3.292412   12.320077    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.100463    0.821866   12.318386    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.530502    1.642253   14.653464    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942713    4.107105   14.613141    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394832    1.635327   14.627137    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795224    4.095111   14.580974    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.234441    4.938292   17.015196    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796734    2.446974   17.017050    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.347863    4.919081   17.015931    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951419    2.456721   16.973123    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.551264    4.907337    9.939521    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961417    7.374456   10.003477    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.390173    4.916409   10.008435    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.802573    7.357875   10.007495    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.219844    8.158972   12.318815    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801669    5.731627   12.304434    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368409    8.173414   12.323405    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.978832    5.732937   12.325295    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.375249    6.571983   14.611410    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794901    8.996729   14.641743    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225010    6.584217   14.608614    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635570    8.966444   14.642272    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359143   -0.022550   16.958118    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637994    7.384329   16.943355    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544599   -0.024005   16.956050    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805137    7.400283   16.959218    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385986   -0.005870    9.998801    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798191    2.458623   10.011154    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851849   -0.002563   10.008684    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275558    2.472205   10.007582    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.686748    3.276839   12.309287    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.256586    0.821431   12.332569    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210431    3.273949   12.302998    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.820315    0.815262   12.307598    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.234144    1.628406   14.596803    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.646811    4.087602   14.607563    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.677987    1.622926   14.623956    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127985    4.116617   14.626308    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.531239    4.928044   16.945370    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.109890    2.462326   17.011449    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.715794    4.931848   16.956426    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.296877    2.448101   16.964559    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217016    4.913714   10.013477    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631528    7.372535   10.008179    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679718    4.908687    9.995078    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.114537    7.394772    9.996011    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543726    8.209824   12.327085    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.107337    5.743230   12.337528    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052324    8.190056   12.320790    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615577    5.742223   12.308316    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055846    6.573697   14.641205    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469924    8.986420   14.611715    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527601    6.556556   14.637579    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956942    9.017665   14.611505    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706898   -0.009357   16.945817    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951683    7.376755   16.955676    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.876950   -0.017295   16.995961    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112804    7.357747   16.938390    ( 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 15:12:54  -199.003326  -1.46
iter:   2 15:15:41  -236.058172  -1.19  -1.76
iter:   3 15:18:30  -188.824713  -1.82  -1.50
iter:   4 15:21:19  -185.762315  -2.33  -2.11
iter:   5 15:24:09  -185.383551  -3.08  -2.37
iter:   6 15:26:56  -185.288604c -3.14  -2.46
iter:   7 15:29:46  -185.153963c -3.59  -2.48
iter:   8 15:32:35  -185.048026c -3.57  -2.59
iter:   9 15:35:24  -185.016294c -3.99  -2.80
iter:  10 15:38:12  -185.009662c -4.22  -2.94
iter:  11 15:41:02  -185.003373c -4.66  -3.04
iter:  12 15:43:51  -185.004595c -4.98  -3.12
iter:  13 15:46:41  -185.000144c -4.82  -3.16
iter:  14 15:49:30  -185.002662c -4.98  -3.21
iter:  15 15:52:19  -184.997492c -5.08  -3.30
iter:  16 15:55:08  -184.996950c -5.50  -3.41
iter:  17 15:57:58  -184.996657c -5.68  -3.55
iter:  18 16:00:46  -184.996586c -5.72  -3.54
iter:  19 16:03:36  -184.995815c -5.85  -3.68
iter:  20 16:06:26  -184.996587c -5.93  -3.68
iter:  21 16:09:15  -184.995701c -6.25  -3.78
iter:  22 16:12:03  -184.996047c -6.30  -3.88
iter:  23 16:14:51  -184.995760c -6.44  -3.94
iter:  24 16:17:38  -184.996144c -6.54  -4.01c
iter:  25 16:20:28  -184.995846c -6.79  -4.03c
iter:  26 16:23:16  -184.996161c -7.03  -4.12c
iter:  27 16:26:05  -184.995870c -7.08  -4.12c
iter:  28 16:28:52  -184.996134c -7.14  -4.18c
iter:  29 16:31:39  -184.996057c -7.16  -4.25c
iter:  30 16:34:28  -184.996251c -7.43c -4.32c

Converged after 30 iterations.

Dipole moment: (-33.073395, 0.971649, -0.024862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -325.247645
Potential:      +54.466773
External:        +0.000000
XC:             +91.735982
Entropy (-ST):   -3.478414
Local:           -4.212154
--------------------------
Free energy:   -186.735459
Extrapolated:  -184.996251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43319    1.39957
  0   476     -0.42051    1.34497
  0   477     -0.40167    1.25946
  0   478     -0.38635    1.18672

  1   475     -0.38315    1.17124
  1   476     -0.36587    1.08631
  1   477     -0.35081    1.01124
  1   478     -0.33031    0.90897


Fermi level: -0.34856

No gap

Forces in eV/Ang:
  0 Au   -0.03415   -0.00053   -0.23310
  1 Pd    0.00712    0.00649   -0.02526
  2 Pd   -0.01784   -0.06708   -0.07874
  3 Pd    0.05148    0.02256   -0.06950
  4 Pd    0.01305   -0.00451   -0.08917
  5 Au   -0.02960   -0.01318    0.03110
  6 Pd    0.02668    0.03939   -0.10162
  7 Au   -0.01873   -0.08177   -0.12705
  8 Au   -0.00237   -0.06175    0.06819
  9 Pd    0.05284    0.04624    0.04599
 10 Au    0.02894   -0.04798    0.05439
 11 Pd    0.04004    0.07524    0.10169
 12 Au   -0.01142    0.05409    0.14717
 13 Au    0.05400    0.02252    0.20692
 14 Au    0.01603    0.03397    0.17792
 15 Pd   -0.03425   -0.01767    0.06721
 16 Au   -0.01568    0.05459   -0.22929
 17 Pd   -0.02053   -0.02275    0.05338
 18 Pd    0.05574    0.02096    0.00603
 19 Pd    0.02234   -0.03754    0.04843
 20 Pd   -0.04395    0.03746   -0.05408
 21 Pd    0.04358    0.00632   -0.07256
 22 Pd    0.00193    0.07751   -0.16267
 23 Pd   -0.07280    0.00261   -0.12194
 24 Au    0.02371   -0.08989    0.21464
 25 Pd    0.02882    0.04374   -0.03116
 26 Pd   -0.00305   -0.09660    0.03601
 27 Pd    0.00365    0.04402   -0.07462
 28 Pd   -0.02252   -0.07971   -0.02665
 29 Pd    0.01256   -0.00168    0.02078
 30 Pd    0.01617   -0.05017    0.02991
 31 Pd    0.00631    0.02135    0.01329
 32 Pd    0.09384   -0.04495   -0.10567
 33 Pd    0.00101   -0.00811    0.02884
 34 Pd   -0.02120    0.00305    0.01906
 35 Pd   -0.04244    0.00387    0.03944
 36 Pd   -0.02014    0.01066   -0.10365
 37 Pd    0.02878   -0.03671   -0.18444
 38 Pd   -0.00812    0.01397   -0.11591
 39 Pd    0.02341    0.00361   -0.04947
 40 Pd   -0.05560   -0.03825    0.11856
 41 Au   -0.04967    0.10434    0.11433
 42 Pd    0.03303   -0.02448    0.07306
 43 Pd   -0.03351   -0.02695    0.07411
 44 Pd   -0.05668    0.03702   -0.03749
 45 Au   -0.04518    0.01328    0.27623
 46 Pd    0.02647    0.05721   -0.02004
 47 Pd   -0.00343   -0.00153    0.00612
 48 Pd   -0.00061   -0.00734    0.03156
 49 Pd    0.01876    0.00553    0.02875
 50 Pd   -0.03726    0.02645    0.00688
 51 Pd   -0.00803    0.02191    0.04044
 52 Pd    0.01858   -0.03789   -0.01877
 53 Au    0.03471    0.03659   -0.19856
 54 Pd    0.01656   -0.01827   -0.02410
 55 Pd   -0.02904    0.00015   -0.03128
 56 Pd   -0.05557   -0.02105    0.03117
 57 Pd    0.04032    0.00871    0.01484
 58 Pd    0.03531    0.06908    0.00865
 59 Pd   -0.06673    0.00447    0.01733
 60 Pd    0.03378   -0.03763   -0.05593
 61 Pd   -0.00143    0.01297   -0.04182
 62 Au   -0.02697   -0.04746    0.13673
 63 Pd   -0.03154   -0.01938   -0.04582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.685071   -0.008241    9.904502    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121045    2.467153    9.984028    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553779   -0.018486    9.969466    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974251    2.458331    9.984521    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394031    3.299996   12.292865    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.984551    0.801427   12.272293    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552205    3.299177   12.309263    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.095298    0.813183   12.304491    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.528845    1.635986   14.664013    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946214    4.113969   14.615180    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.400672    1.629554   14.632207    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799547    4.103401   14.584388    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.236106    4.947834   17.041254    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.802834    2.447921   17.050030    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.345231    4.923508   17.045518    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946539    2.454658   16.983987    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.551238    4.912298    9.904963    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959561    7.372276   10.009933    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.398296    4.918989   10.010369    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806028    7.351567   10.014003    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215704    8.158303   12.313099    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.807351    5.731994   12.294508    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367287    8.179363   12.306301    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973773    5.733088   12.313003    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377573    6.564834   14.631943    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797926    8.999551   14.639489    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226191    6.578153   14.608865    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.636267    8.964759   14.635264    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.353914   -0.034792   16.956296    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640045    7.385972   16.944596    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547116   -0.033180   16.960208    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807193    7.406877   16.962001    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.397718   -0.011748    9.986871    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798618    2.457909   10.016033    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.847559   -0.002608   10.012105    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269648    2.474858   10.013104    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.682183    3.278075   12.296631    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.255753    0.817694   12.314417    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208865    3.275121   12.288036    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.826547    0.815084   12.300713    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.230851    1.622679   14.604465    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.643264    4.098003   14.616365    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.678022    1.617909   14.630625    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125300    4.116766   14.633446    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523653    4.934152   16.940433    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.103196    2.464544   17.051298    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720763    4.940772   16.955086    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298499    2.446541   16.967347    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217272    4.912743   10.019006    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633300    7.373212   10.012601    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.672196    4.910722    9.995106    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112670    7.400602    9.999910    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546380    8.208395   12.326534    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.109144    5.748701   12.318549    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054156    8.187847   12.318704    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.609643    5.743491   12.303562    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050185    6.574459   14.645801    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474224    8.983801   14.610077    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529700    6.564771   14.639127    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949279    9.019256   14.610111    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.711347   -0.014943   16.938897    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950493    7.378892   16.951802    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.875780   -0.025164   17.017977    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108064    7.353440   16.931481    ( 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 16:38:28  -187.342079  -2.25
iter:   2 16:41:18  -194.301106  -2.06  -2.16
iter:   3 16:44:07  -185.864286  -2.45  -1.88
iter:   4 16:46:57  -185.128102  -3.30  -2.44
iter:   5 16:49:46  -185.091660  -3.80  -2.85
iter:   6 16:52:33  -185.073780c -4.33  -2.93
iter:   7 16:55:21  -185.063640c -4.55  -3.05
iter:   8 16:58:11  -185.061286c -4.58  -3.21
iter:   9 17:00:59  -185.057445c -5.00  -3.29
iter:  10 17:03:46  -185.058762c -5.58  -3.45
iter:  11 17:06:33  -185.056615c -5.57  -3.45
iter:  12 17:09:19  -185.056897c -5.61  -3.61
iter:  13 17:12:06  -185.056442c -5.60  -3.71
iter:  14 17:14:54  -185.056847c -6.19  -3.85
iter:  15 17:17:42  -185.056198c -6.38  -3.95
iter:  16 17:20:30  -185.056660c -6.21  -3.89
iter:  17 17:23:19  -185.055982c -6.39  -4.02c
iter:  18 17:26:06  -185.056039c -6.74  -4.13c
iter:  19 17:28:51  -185.055965c -7.07  -4.31c
iter:  20 17:31:37  -185.056103c -6.95  -4.38c
iter:  21 17:34:22  -185.055917c -7.46c -4.51c

Converged after 21 iterations.

Dipole moment: (-31.509434, 3.483735, -0.033690) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -329.742007
Potential:      +58.051508
External:        +0.000000
XC:             +92.699337
Entropy (-ST):   -3.480998
Local:           -4.324256
--------------------------
Free energy:   -186.796416
Extrapolated:  -185.055917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44053    1.40523
  0   476     -0.42523    1.33934
  0   477     -0.40564    1.24998
  0   478     -0.39046    1.17762

  1   475     -0.38879    1.16951
  1   476     -0.37107    1.08238
  1   477     -0.35594    1.00693
  1   478     -0.33773    0.91606


Fermi level: -0.35456

No gap

Forces in eV/Ang:
  0 Au    0.00534    0.01149   -0.16644
  1 Pd    0.01631   -0.01080   -0.02040
  2 Pd   -0.01200   -0.00923   -0.04392
  3 Pd    0.01127   -0.00834   -0.04495
  4 Pd   -0.02466   -0.04991    0.05141
  5 Au   -0.04437    0.03986    0.01925
  6 Pd   -0.01280   -0.02433   -0.04050
  7 Au    0.02640    0.01732   -0.07278
  8 Au   -0.01247    0.04116    0.00508
  9 Pd    0.05629   -0.04124    0.05353
 10 Au    0.00114    0.05160    0.06468
 11 Pd    0.01066   -0.02010    0.16607
 12 Au   -0.03059   -0.00483    0.08539
 13 Au   -0.00300    0.02103    0.08010
 14 Au    0.03467   -0.02310    0.11201
 15 Pd    0.00520   -0.00613    0.01219
 16 Au   -0.02132    0.02292   -0.14671
 17 Pd   -0.01960   -0.01108   -0.01425
 18 Pd   -0.00141    0.01220   -0.05775
 19 Pd   -0.00277    0.01561   -0.03331
 20 Pd   -0.02149    0.07409   -0.00076
 21 Pd   -0.05473    0.02642    0.08781
 22 Pd   -0.00272    0.01340   -0.01010
 23 Pd   -0.02893    0.01250   -0.02535
 24 Au    0.02214   -0.01263    0.00558
 25 Pd   -0.00923   -0.00711   -0.07531
 26 Pd   -0.04128   -0.05737    0.06378
 27 Pd   -0.00801    0.07001   -0.07400
 28 Pd    0.02795    0.01191   -0.01506
 29 Pd   -0.01404   -0.01837    0.04219
 30 Pd    0.00509    0.01739    0.03896
 31 Pd   -0.00138   -0.02814    0.03291
 32 Pd    0.00492    0.00285   -0.06750
 33 Pd   -0.01420   -0.01857   -0.06193
 34 Pd    0.01955   -0.01002   -0.05369
 35 Pd    0.00216   -0.02911   -0.05394
 36 Pd    0.02981    0.00441    0.04236
 37 Pd    0.07685   -0.00765   -0.06936
 38 Pd    0.01466   -0.00523    0.09317
 39 Pd   -0.05429    0.00542    0.03624
 40 Pd   -0.03152    0.03662    0.11396
 41 Au   -0.04644   -0.02509    0.05539
 42 Pd    0.05023    0.05456    0.00915
 43 Pd   -0.01152   -0.07079   -0.01723
 44 Pd   -0.00078   -0.00583   -0.00073
 45 Au    0.00631   -0.00940    0.14242
 46 Pd   -0.02887   -0.00954    0.02954
 47 Pd   -0.03176    0.01763   -0.00198
 48 Pd    0.00757    0.00140   -0.07842
 49 Pd    0.02454    0.00932   -0.01889
 50 Pd    0.01296    0.02444   -0.03986
 51 Pd    0.01425   -0.02065   -0.02343
 52 Pd    0.00977   -0.04037   -0.00861
 53 Au    0.03088   -0.05055   -0.05074
 54 Pd    0.00323    0.01485    0.00453
 55 Pd    0.04502   -0.01235    0.04307
 56 Pd    0.00314   -0.04275   -0.07608
 57 Pd    0.01355    0.04554    0.03537
 58 Pd    0.01451   -0.01066   -0.06988
 59 Pd    0.00344   -0.00199    0.00621
 60 Pd    0.00414   -0.00422   -0.01478
 61 Pd    0.00055    0.00227    0.01919
 62 Au   -0.03740    0.00170    0.07992
 63 Pd    0.00268    0.02493    0.01728

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682633   -0.007651    9.863399    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123467    2.467041    9.978638    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553089   -0.024194    9.957403    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979352    2.458151    9.974325    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.393087    3.295820   12.293782    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.980473    0.804270   12.271041    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552852    3.299897   12.299364    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.095265    0.811848   12.288862    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.525892    1.638946   14.670526    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954226    4.112217   14.621898    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.404460    1.633685   14.642594    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802797    4.104334   14.604633    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.233991    4.952825   17.067968    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.805145    2.450480   17.079188    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.346853    4.922652   17.077350    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944651    2.452903   16.991754    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.549109    4.917048    9.866664    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956328    7.369999   10.011084    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.402457    4.921838   10.004084    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.807573    7.349996   10.012901    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211353    8.165834   12.310619    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802930    5.735517   12.301034    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365885    8.182640   12.297885    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968979    5.734753   12.304788    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.381395    6.561205   14.640292    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797953    8.999000   14.629022    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221865    6.569826   14.615879    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635631    8.970585   14.622923    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.354207   -0.039964   16.953974    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639353    7.385011   16.950288    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549188   -0.036374   16.967534    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808468    7.407773   16.968119    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.404039   -0.014304    9.972632    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797053    2.455212   10.010650    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.847476   -0.004115   10.007024    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.266857    2.473078   10.008841    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683176    3.279222   12.296240    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.263910    0.815188   12.298255    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.209849    3.274783   12.292981    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.823576    0.815487   12.301931    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226425    1.624417   14.620640    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.636373    4.098735   14.625944    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.683193    1.621996   14.634156    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123028    4.108748   14.633831    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519701    4.936875   16.937859    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.100414    2.464576   17.091373    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719948    4.944469   16.958780    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.295825    2.447622   16.969173    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218520    4.912440   10.011866    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637197    7.374770   10.012539    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.669229    4.914476    9.989533    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113340    7.401816    9.998264    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549078    8.203569   12.325785    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.113181    5.744976   12.304799    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055383    8.188775   12.318635    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611898    5.742926   12.306663    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048338    6.570407   14.638195    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477825    8.987211   14.612691    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531787    6.567174   14.630786    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946281    9.020140   14.608956    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714128   -0.018524   16.933620    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949621    7.380415   16.952970    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.871066   -0.029450   17.041010    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105836    7.353971   16.929999    ( 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 17:38:22  -186.308388  -2.46
iter:   2 17:41:08  -190.315001  -2.30  -2.26
iter:   3 17:43:55  -185.780371  -2.64  -2.00
iter:   4 17:46:42  -185.133614  -3.59  -2.47
iter:   5 17:49:30  -185.113792  -4.20  -2.97
iter:   6 17:52:15  -185.108288c -4.37  -3.07
iter:   7 17:55:02  -185.099460c -4.74  -3.14
iter:   8 17:57:49  -185.096246c -4.85  -3.30
iter:   9 18:00:37  -185.095713c -5.41  -3.45
iter:  10 18:03:21  -185.094975c -5.69  -3.53
iter:  11 18:06:04  -185.097672c -5.48  -3.57
iter:  12 18:08:49  -185.094718c -5.76  -3.56
iter:  13 18:11:33  -185.094288c -5.90  -3.78
iter:  14 18:14:17  -185.094575c -6.23  -3.94
iter:  15 18:17:04  -185.094132c -6.56  -4.07c
iter:  16 18:19:49  -185.093891c -6.52  -4.11c
iter:  17 18:22:30  -185.094115c -6.64  -4.24c
iter:  18 18:25:11  -185.093856c -7.03  -4.30c
iter:  19 18:27:55  -185.093889c -7.34  -4.31c
iter:  20 18:30:40  -185.093974c -7.22  -4.51c
iter:  21 18:33:28  -185.093910c -7.65c -4.60c

Converged after 21 iterations.

Dipole moment: (-30.272474, 5.096494, -0.033886) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -337.707428
Potential:      +64.633508
External:        +0.000000
XC:             +94.033035
Entropy (-ST):   -3.474490
Local:           -4.315781
--------------------------
Free energy:   -186.831155
Extrapolated:  -185.093910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44534    1.40371
  0   476     -0.43068    1.34060
  0   477     -0.40907    1.24181
  0   478     -0.39451    1.17217

  1   475     -0.39217    1.16080
  1   476     -0.37612    1.08175
  1   477     -0.35949    0.99881
  1   478     -0.34410    0.92203


Fermi level: -0.35973

No gap

Forces in eV/Ang:
  0 Au    0.02762   -0.00348   -0.07155
  1 Pd    0.00956    0.00305   -0.03555
  2 Pd    0.00500    0.02114   -0.03198
  3 Pd   -0.01503   -0.00409   -0.02215
  4 Pd   -0.00077   -0.00169    0.05560
  5 Au   -0.00643    0.04026   -0.03345
  6 Pd    0.00073   -0.00574   -0.02467
  7 Au    0.00413    0.04280   -0.03665
  8 Au   -0.01952    0.03881    0.00823
  9 Pd    0.01114   -0.01380    0.02781
 10 Au   -0.02320    0.04481    0.04187
 11 Pd   -0.02322   -0.03683    0.12024
 12 Au   -0.01337   -0.02826    0.05065
 13 Au   -0.02728   -0.00235    0.03864
 14 Au    0.00000   -0.01018    0.04176
 15 Pd    0.00876    0.00413    0.01159
 16 Au   -0.00371   -0.02264   -0.04850
 17 Pd    0.00282    0.01025   -0.05217
 18 Pd   -0.02342   -0.00918   -0.02083
 19 Pd   -0.00970    0.02618   -0.03381
 20 Pd    0.01128   -0.00324   -0.00291
 21 Pd   -0.02963   -0.01803    0.05589
 22 Pd   -0.00651    0.00598    0.00291
 23 Pd    0.01062   -0.03880    0.00473
 24 Au   -0.02999    0.00509   -0.02016
 25 Pd   -0.00987   -0.00006   -0.02544
 26 Pd    0.00109    0.02097    0.04854
 27 Pd   -0.01672    0.01633    0.01360
 28 Pd    0.01805    0.03888   -0.00848
 29 Pd   -0.00774   -0.00365   -0.02054
 30 Pd   -0.00464    0.03225   -0.01569
 31 Pd   -0.01118   -0.02483    0.01227
 32 Pd   -0.04154    0.02221    0.00027
 33 Pd    0.00194   -0.00454   -0.02704
 34 Pd    0.02035   -0.01084   -0.03945
 35 Pd    0.01755   -0.01033   -0.04426
 36 Pd    0.01398   -0.00458    0.03916
 37 Pd    0.01993    0.00852    0.02268
 38 Pd   -0.00626   -0.00597    0.07724
 39 Pd   -0.01062   -0.00017    0.03227
 40 Pd    0.02625    0.00238    0.03849
 41 Au   -0.00152   -0.03856    0.03355
 42 Pd    0.02104    0.03063   -0.01739
 43 Pd    0.01045   -0.02689   -0.00900
 44 Pd    0.02288   -0.02274   -0.01298
 45 Au    0.02089   -0.01120    0.02256
 46 Pd   -0.03090   -0.03345    0.01015
 47 Pd   -0.01425    0.00176    0.01710
 48 Pd   -0.00151    0.00226   -0.01071
 49 Pd    0.00914    0.00492   -0.00744
 50 Pd    0.02387   -0.00418   -0.03477
 51 Pd    0.01336   -0.02052   -0.03904
 52 Pd   -0.01848    0.02029   -0.01428
 53 Au    0.02109   -0.06118   -0.00780
 54 Pd    0.01107    0.02232   -0.01952
 55 Pd    0.00299   -0.00428    0.02002
 56 Pd    0.02597   -0.01609   -0.03860
 57 Pd   -0.00205    0.02542    0.02519
 58 Pd   -0.00407   -0.05999   -0.04151
 59 Pd    0.02394    0.02644    0.00686
 60 Pd   -0.01622    0.02094   -0.01497
 61 Pd    0.00285   -0.01823    0.00426
 62 Au   -0.00348    0.02914    0.01784
 63 Pd    0.00748    0.01154   -0.00842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.684702   -0.008289    9.836046    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125507    2.467910    9.971348    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553663   -0.024559    9.947489    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.980002    2.458099    9.966889    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.393607    3.295321   12.299018    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.978800    0.809734   12.265378    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554112    3.300873   12.291114    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.094601    0.815524   12.276946    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.522097    1.643549   14.675633    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958375    4.111555   14.627793    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.403371    1.639518   14.651990    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801239    4.101324   14.626901    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.232030    4.952171   17.087122    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.803246    2.450928   17.098843    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.346583    4.922104   17.097182    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944311    2.452615   16.997679    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.548114    4.916053    9.843286    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955591    7.370440   10.005484    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.401979    4.921763   10.000261    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.807358    7.351858   10.009445    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211020    8.166832   12.308279    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799170    5.733786   12.307940    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364399    8.185660   12.292325    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968216    5.729621   12.300705    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.378506    6.559390   14.644243    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797299    8.999582   14.622636    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221387    6.569533   14.624351    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633287    8.973771   14.620529    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355574   -0.038499   16.951824    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638604    7.384680   16.948878    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549576   -0.034683   16.967859    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807640    7.406015   16.971827    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.402328   -0.013118    9.966746    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797101    2.453822   10.006853    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849316   -0.005983   10.001170    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.267325    2.471867   10.002991    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.684271    3.279115   12.298633    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.268290    0.814953   12.293607    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208786    3.274153   12.301357    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.822941    0.815508   12.305101    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.228399    1.623728   14.631444    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633820    4.095963   14.634922    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687311    1.626002   14.634072    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123370    4.103246   14.634390    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520274    4.935697   16.934266    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.101171    2.463527   17.112732    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716584    4.942659   16.960668    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.293617    2.447727   16.972658    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218628    4.912462   10.010179    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639755    7.375963   10.012543    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.670180    4.915177    9.983423    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.114931    7.400557    9.993323    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547664    8.205068   12.323448    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.117490    5.736818   12.296115    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057666    8.191605   12.315328    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611364    5.742501   12.309008    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050252    6.567427   14.632219    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479348    8.990931   14.616448    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532175    6.561156   14.623498    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947179    9.024470   14.609371    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713492   -0.017659   16.928686    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949558    7.378662   16.952868    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.869278   -0.028118   17.053749    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105278    7.354684   16.926809    ( 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 18:37:29  -185.605564  -2.76
iter:   2 18:40:18  -185.767339  -2.85  -2.45
iter:   3 18:43:07  -185.719641c -3.18  -2.48
iter:   4 18:45:53  -185.130032  -3.85  -2.40
iter:   5 18:48:38  -185.117773  -4.66  -3.10
iter:   6 18:51:23  -185.112333c -4.74  -3.26
iter:   7 18:54:00  -185.110423c -5.05  -3.41
iter:   8 18:56:59  -185.109873c -5.51  -3.55
iter:   9 18:59:58  -185.109768c -5.95  -3.61
iter:  10 19:02:53  -185.109274c -5.68  -3.69
iter:  11 19:05:47  -185.111053c -5.84  -3.83
iter:  12 19:08:42  -185.109267c -6.21  -3.76
iter:  13 19:11:33  -185.109276c -6.71  -3.91
iter:  14 19:14:30  -185.109139c -6.68  -4.05c
iter:  15 19:17:24  -185.109153c -6.76  -4.14c
iter:  16 19:20:17  -185.108977c -6.93  -4.21c
iter:  17 19:23:11  -185.109208c -7.04  -4.33c
iter:  18 19:26:05  -185.108879c -7.13  -4.27c
iter:  19 19:28:58  -185.109010c -7.41c -4.36c

Converged after 19 iterations.

Dipole moment: (-30.392799, 5.317665, -0.032310) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -343.440378
Potential:      +69.462637
External:        +0.000000
XC:             +94.939243
Entropy (-ST):   -3.469698
Local:           -4.335664
--------------------------
Free energy:   -186.843860
Extrapolated:  -185.109010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44780    1.40247
  0   476     -0.43540    1.34925
  0   477     -0.41066    1.23634
  0   478     -0.39621    1.16703

  1   475     -0.39377    1.15517
  1   476     -0.37898    1.08228
  1   477     -0.36127    0.99396
  1   478     -0.34712    0.92332


Fermi level: -0.36248

No gap

Forces in eV/Ang:
  0 Au    0.01821    0.00136    0.00229
  1 Pd   -0.00836    0.00535   -0.03881
  2 Pd    0.00568    0.01595   -0.02358
  3 Pd   -0.00629    0.00950   -0.01746
  4 Pd    0.01983    0.00043    0.03481
  5 Au    0.00460    0.01197    0.01017
  6 Pd    0.01304   -0.01086   -0.01173
  7 Au    0.00614    0.01102   -0.00934
  8 Au   -0.00541    0.01096   -0.02898
  9 Pd   -0.01252   -0.00860    0.01304
 10 Au   -0.01756    0.00043   -0.01112
 11 Pd   -0.00603   -0.01087    0.08405
 12 Au   -0.00135   -0.01670    0.01924
 13 Au   -0.02014   -0.01222    0.01337
 14 Au   -0.01162    0.00327    0.00483
 15 Pd   -0.00157    0.00764    0.02378
 16 Au    0.01364   -0.01510    0.00485
 17 Pd    0.00928    0.00293   -0.03457
 18 Pd   -0.01454   -0.01109    0.00640
 19 Pd   -0.00486    0.00656   -0.01212
 20 Pd    0.01240   -0.01156   -0.00058
 21 Pd   -0.00605   -0.01388    0.03783
 22 Pd   -0.00836   -0.00477   -0.00279
 23 Pd    0.01931   -0.01129   -0.01252
 24 Au   -0.01383    0.02200   -0.03776
 25 Pd   -0.00967    0.00119   -0.02029
 26 Pd   -0.00073    0.01282    0.01913
 27 Pd    0.00031    0.01297   -0.00451
 28 Pd    0.00523    0.02017    0.00899
 29 Pd    0.00159   -0.00031   -0.02595
 30 Pd   -0.01418    0.01328   -0.02091
 31 Pd   -0.01179   -0.00221   -0.00050
 32 Pd   -0.02145    0.01673    0.01487
 33 Pd    0.01312    0.00317    0.01149
 34 Pd    0.01346    0.00487   -0.01030
 35 Pd    0.01301   -0.00229   -0.00494
 36 Pd   -0.01856    0.00184    0.00866
 37 Pd   -0.00432    0.01240    0.00893
 38 Pd   -0.00427   -0.00603    0.04678
 39 Pd    0.00173    0.01276    0.02465
 40 Pd    0.00936   -0.00809    0.01131
 41 Au   -0.00046   -0.00084   -0.00121
 42 Pd    0.01438    0.01035   -0.01589
 43 Pd    0.00317   -0.00063   -0.00257
 44 Pd    0.00782   -0.01660   -0.00568
 45 Au    0.00827   -0.00450   -0.02930
 46 Pd   -0.00831   -0.02025    0.00366
 47 Pd    0.00408   -0.01055    0.03038
 48 Pd   -0.00566    0.00150    0.02916
 49 Pd   -0.00228   -0.00694   -0.00596
 50 Pd    0.00565   -0.01254   -0.01918
 51 Pd    0.00737   -0.01351   -0.03068
 52 Pd   -0.01069    0.00705   -0.00679
 53 Au   -0.00543   -0.00633   -0.00015
 54 Pd    0.01076    0.00564   -0.00391
 55 Pd   -0.00005   -0.00998    0.01805
 56 Pd    0.02528   -0.00029   -0.03526
 57 Pd   -0.00252    0.00363    0.00423
 58 Pd   -0.01682   -0.01934   -0.03388
 59 Pd    0.00761   -0.00010   -0.00187
 60 Pd   -0.01271    0.01560   -0.00884
 61 Pd   -0.01346   -0.00255   -0.00423
 62 Au    0.01295    0.00860   -0.01340
 63 Pd    0.00947   -0.00265   -0.02021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.687413   -0.008235    9.826009    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125037    2.468898    9.963741    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554423   -0.023156    9.940654    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979868    2.459540    9.961664    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396500    3.295012   12.304597    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.978592    0.812836   12.265530    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556429    3.299911   12.286249    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.095171    0.817363   12.271044    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.520244    1.645943   14.673687    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958450    4.110427   14.631734    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.401020    1.640933   14.653708    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800428    4.099611   14.645826    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.231147    4.950267   17.096790    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.800456    2.449641   17.108346    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.345130    4.922602   17.105477    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943699    2.453395   17.003245    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.549520    4.914310    9.834771    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956392    7.370699    9.999702    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.400405    4.920485    9.999914    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806848    7.352930   10.007163    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212143    8.166123   12.307117    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797468    5.731633   12.314725    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.362829    8.186473   12.289025    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.969944    5.726844   12.296732    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.376195    6.561156   14.641920    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795999    9.000185   14.617522    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220940    6.570159   14.629742    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632722    8.976981   14.618231    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356525   -0.036093   16.952215    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638681    7.384484   16.945347    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547921   -0.032876   16.965586    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805895    7.405412   16.973060    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.399847   -0.010925    9.965934    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798855    2.453725   10.007405    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851507   -0.005835    9.998147    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.268832    2.471172   10.000882    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.681924    3.279463   12.299723    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.269407    0.816235   12.291654    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207919    3.273245   12.309387    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.823015    0.817316   12.309032    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.229596    1.622265   14.637339    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632443    4.095888   14.638292    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.690829    1.628485   14.632531    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123557    4.101186   14.634710    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520945    4.933468   16.932199    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.102085    2.462725   17.117763    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.714707    4.939942   16.961675    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.293455    2.446351   16.977838    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217926    4.912612   10.013642    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640400    7.375420   10.011908    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.670843    4.913985    9.979024    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116336    7.398552    9.988043    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546072    8.205928   12.321742    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118281    5.733928   12.291880    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059900    8.193025   12.313770    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611142    5.740984   12.312026    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053756    6.566276   14.625703    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479827    8.992623   14.618236    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530308    6.557524   14.616653    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947871    9.025628   14.609313    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.711929   -0.015694   16.925595    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947650    7.378011   16.952020    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.870193   -0.027086   17.057071    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106134    7.354411   16.922846    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:33:11  -185.330247  -3.15
iter:   2 19:36:05  -186.928463  -2.96  -2.64
iter:   3 19:38:58  -185.158342  -3.32  -2.21
iter:   4 19:41:52  -185.121367  -4.27  -3.02
iter:   5 19:44:50  -185.119158c -4.80  -3.39
iter:   6 19:47:46  -185.117027c -5.29  -3.45
iter:   7 19:50:40  -185.115954c -5.37  -3.58
iter:   8 19:53:34  -185.115512c -5.76  -3.74
iter:   9 19:56:29  -185.115846c -6.21  -3.81
iter:  10 19:59:24  -185.115064c -6.27  -3.87
iter:  11 20:02:20  -185.115432c -6.01  -3.93
iter:  12 20:04:51  -185.115136c -6.63  -4.18c
iter:  13 20:07:19  -185.115318c -6.91  -4.22c
iter:  14 20:09:52  -185.115133c -7.04  -4.26c
iter:  15 20:12:10  -185.115315c -7.02  -4.31c
iter:  16 20:14:37  -185.115028c -7.28  -4.35c
iter:  17 20:17:06  -185.115086c -7.44c -4.55c

Converged after 17 iterations.

Dipole moment: (-30.629699, 4.985970, -0.031798) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -345.277753
Potential:      +70.958136
External:        +0.000000
XC:             +95.276043
Entropy (-ST):   -3.465962
Local:           -4.338531
--------------------------
Free energy:   -186.848067
Extrapolated:  -185.115086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44923    1.40136
  0   476     -0.43904    1.35776
  0   477     -0.41203    1.23480
  0   478     -0.39723    1.16379

  1   475     -0.39480    1.15195
  1   476     -0.38072    1.08255
  1   477     -0.36240    0.99111
  1   478     -0.34860    0.92229


Fermi level: -0.36418

No gap

Forces in eV/Ang:
  0 Au    0.00745    0.00074    0.02285
  1 Pd   -0.01008    0.00514   -0.02119
  2 Pd    0.01026    0.01236    0.00110
  3 Pd    0.00343    0.00070    0.00128
  4 Pd    0.01412    0.00954    0.01729
  5 Au    0.00364   -0.00828   -0.02335
  6 Pd    0.00014    0.00227   -0.00094
  7 Au    0.00318    0.00177   -0.01266
  8 Au    0.00871    0.00147   -0.01071
  9 Pd   -0.01162    0.00415   -0.00725
 10 Au   -0.00005   -0.00339    0.00907
 11 Pd   -0.00728    0.00358    0.03422
 12 Au    0.00374   -0.00512    0.01279
 13 Au   -0.01020   -0.01403    0.00700
 14 Au   -0.00869    0.01371   -0.00715
 15 Pd   -0.00623   -0.00131    0.00786
 16 Au    0.00469   -0.00335    0.02087
 17 Pd    0.00530    0.00447   -0.02163
 18 Pd    0.00390   -0.01071    0.01415
 19 Pd    0.00097   -0.00597    0.00324
 20 Pd    0.00977   -0.01232   -0.00695
 21 Pd    0.01271   -0.00725    0.01442
 22 Pd   -0.00565   -0.00507   -0.01144
 23 Pd    0.00396    0.00074   -0.00450
 24 Au   -0.01028    0.00196   -0.01018
 25 Pd   -0.00088    0.00030   -0.00170
 26 Pd    0.00148    0.01038    0.00195
 27 Pd    0.00747   -0.01097    0.00860
 28 Pd   -0.00523    0.00374    0.01050
 29 Pd    0.00672    0.00038   -0.02397
 30 Pd   -0.00954    0.00150   -0.02684
 31 Pd   -0.01034    0.00410   -0.01076
 32 Pd   -0.00024    0.00723    0.02731
 33 Pd    0.00983    0.00507    0.02611
 34 Pd   -0.00053    0.00486    0.00619
 35 Pd    0.00435    0.00367    0.00679
 36 Pd    0.00016    0.00328   -0.00991
 37 Pd   -0.01294    0.00302    0.01534
 38 Pd   -0.00678   -0.00138    0.02239
 39 Pd    0.01145    0.00066   -0.00092
 40 Pd    0.00432    0.00114    0.00302
 41 Au    0.00344    0.00134    0.01232
 42 Pd   -0.01531    0.00164   -0.01252
 43 Pd   -0.00216    0.01500   -0.01674
 44 Pd   -0.00296   -0.00350    0.00362
 45 Au    0.00337   -0.00264   -0.04141
 46 Pd    0.00033   -0.00264   -0.00436
 47 Pd    0.00540   -0.00291    0.02087
 48 Pd   -0.00662   -0.00119    0.04084
 49 Pd   -0.00428   -0.00767   -0.00001
 50 Pd    0.00254   -0.00943   -0.00370
 51 Pd    0.00215   -0.00126   -0.01500
 52 Pd    0.00039    0.00205   -0.01569
 53 Au   -0.00393   -0.00291   -0.02002
 54 Pd    0.00242    0.00147   -0.01501
 55 Pd   -0.00157    0.00239   -0.00140
 56 Pd   -0.00082    0.00973    0.00353
 57 Pd   -0.00372   -0.00466   -0.00133
 58 Pd    0.00104   -0.00119   -0.00971
 59 Pd   -0.00409   -0.00661   -0.01324
 60 Pd   -0.00094    0.00429   -0.00131
 61 Pd   -0.01179   -0.00450   -0.01357
 62 Au    0.00304   -0.00085   -0.01350
 63 Pd    0.00177   -0.00856   -0.01819

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.747    56.747   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    282.873   282.873   1.1% |
Hamiltonian:                                33.669     0.156   0.0% |
 Atomic:                                     5.851     4.068   0.0% |
  XC Correction:                             1.783     1.783   0.0% |
 Calculate atomic Hamiltonians:             20.964    20.964   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 6.600     6.600   0.0% |
LCAO initialization:                       270.249     0.398   0.0% |
 LCAO eigensolver:                          10.812     0.003   0.0% |
  Calculate projections:                     0.143     0.143   0.0% |
  DenseAtomicCorrection:                     0.100     0.100   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           1.645     1.645   0.0% |
  Potential matrix:                          8.810     8.810   0.0% |
  Sum over cells:                            0.094     0.094   0.0% |
 LCAO to grid:                             256.625   256.625   1.0% |
 Set positions (LCAO WFS):                   2.413     0.608   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.340     1.340   0.0% |
  ST tci:                                    0.375     0.375   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                1.180     1.180   0.0% |
Redistribute:                                0.077     0.077   0.0% |
SCF-cycle:                               24504.939  1603.070   6.3% |--|
 Davidson:                               20459.242  4233.952  16.8% |------|
  Apply H:                                1802.684  1773.969   7.0% |--|
   HMM T:                                   28.715    28.715   0.1% |
  Subspace diag:                          3242.921     0.046   0.0% |
   calc_h_matrix:                         2273.529   580.580   2.3% ||
    Apply H:                              1692.949  1662.309   6.6% |--|
     HMM T:                                 30.639    30.639   0.1% |
   diagonalize:                            127.139   127.139   0.5% |
   rotate_psi:                             842.207   842.207   3.3% ||
  calc. matrices:                         7282.380  3868.323  15.3% |-----|
   Apply H:                               3414.058  3352.545  13.3% |----|
    HMM T:                                  61.513    61.513   0.2% |
  diagonalize:                            2272.956  2272.956   9.0% |---|
  rotate_psi:                             1624.348  1624.348   6.4% |--|
 Density:                                 1525.706     0.010   0.0% |
  Atomic density matrices:                   3.852     3.852   0.0% |
  Mix:                                     618.272   618.272   2.4% ||
  Multipole moments:                         0.177     0.177   0.0% |
  Pseudo density:                          903.396   903.387   3.6% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              845.626     3.191   0.0% |
  Atomic:                                  189.704   145.253   0.6% |
   XC Correction:                           44.451    44.451   0.2% |
  Calculate atomic Hamiltonians:           495.189   495.189   2.0% ||
  Communicate:                               0.166     0.166   0.0% |
  Poisson:                                   2.022     2.022   0.0% |
  XC 3D grid:                              155.353   155.353   0.6% |
 Orthonormalize:                            71.295     0.003   0.0% |
  calc_s_matrix:                            11.647    11.647   0.0% |
  inverse-cholesky:                          2.447     2.447   0.0% |
  projections:                              39.486    39.486   0.2% |
  rotate_psi_s:                             17.712    17.712   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      96.084    96.084   0.4% |
-------------------------------------------------------------------
Total:                                             25245.821 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:17:47 2023
