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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 13:03:45 2023
Arch:   x86_64
Pid:    69989
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: -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: 254.07 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     Au               
                 Au     Au    PAu    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PAu    Au     Pd            
       Pd     Au    PPd    PPd    Pd     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Au    PAu    PPd    PAu    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       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 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 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 Pd     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 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    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 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:12:21  -240.247424
iter:   2 13:15:20  -222.906327  -1.31  -1.20
iter:   3 13:18:18  -213.114243  -1.35  -1.27
iter:   4 13:21:32  -237.379465  -0.77  -1.33
iter:   5 13:24:29  -200.724385  -1.03  -1.38
iter:   6 13:27:40  -191.112767  -1.92  -1.76
iter:   7 13:30:32  -187.870096  -2.25  -1.81
iter:   8 13:33:40  -186.255688  -2.01  -1.88
iter:   9 13:36:36  -185.959375  -2.34  -2.01
iter:  10 13:39:27  -186.165660c -2.93  -2.10
iter:  11 13:42:45  -185.812965c -3.17  -2.13
iter:  12 13:46:10  -185.456238  -3.28  -2.19
iter:  13 13:49:20  -185.326522  -3.16  -2.35
iter:  14 13:52:27  -185.262807c -3.52  -2.55
iter:  15 13:55:29  -185.267805c -3.98  -2.70
iter:  16 13:58:33  -185.308498c -3.90  -2.72
iter:  17 14:01:33  -185.234870c -4.06  -2.72
iter:  18 14:04:43  -185.203625c -4.04  -2.85
iter:  19 14:07:45  -185.200567c -4.69  -3.16
iter:  20 14:10:59  -185.200373c -5.27  -3.21
iter:  21 14:14:04  -185.198970c -5.09  -3.25
iter:  22 14:17:12  -185.204467c -4.99  -3.35
iter:  23 14:20:27  -185.199946c -5.21  -3.29
iter:  24 14:24:07  -185.197767c -5.61  -3.42
iter:  25 14:27:11  -185.197461c -6.13  -3.57
iter:  26 14:30:09  -185.197489c -6.14  -3.60
iter:  27 14:33:24  -185.197117c -5.94  -3.67
iter:  28 14:36:24  -185.197440c -6.34  -3.76
iter:  29 14:40:03  -185.197231c -6.15  -3.79
iter:  30 14:43:39  -185.197191c -6.47  -3.80
iter:  31 14:46:35  -185.196903c -6.28  -3.93
iter:  32 14:49:45  -185.196890c -6.61  -4.11c
iter:  33 14:52:49  -185.196771c -6.97  -4.18c
iter:  34 14:55:48  -185.196817c -7.39  -4.19c
iter:  35 14:58:47  -185.196683c -7.38  -4.30c
iter:  36 15:01:52  -185.196747c -7.22  -4.34c
iter:  37 15:04:53  -185.196617c -7.34  -4.43c
iter:  38 15:08:02  -185.196622c -7.95c -4.66c

Converged after 38 iterations.

Dipole moment: (-29.601467, 0.139930, -0.027628) |e|*Ang

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

Kinetic:       -310.740591
Potential:      +41.752083
External:        +0.000000
XC:             +89.755870
Entropy (-ST):   -3.436381
Local:           -4.245793
--------------------------
Free energy:   -186.914812
Extrapolated:  -185.196622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43599    1.41346
  0   476     -0.42797    1.37967
  0   477     -0.41177    1.30827
  0   478     -0.39792    1.24436

  1   475     -0.36614    1.09027
  1   476     -0.35674    1.04347
  1   477     -0.34923    1.00598
  1   478     -0.32868    0.90351


Fermi level: -0.34804

No gap

Forces in eV/Ang:
  0 Pd    0.02717   -0.00766    0.03038
  1 Pd   -0.07542    0.02371   -0.19157
  2 Au    0.00568   -0.01566   -0.43423
  3 Pd    0.15272    0.07971   -0.04624
  4 Pd   -0.00317   -0.00982    0.03495
  5 Pd    0.20455   -0.08015    0.21060
  6 Au    0.23177    0.02904    0.00852
  7 Pd   -0.10322   -0.22630    0.22061
  8 Pd    0.05182   -0.11336    0.04648
  9 Pd    0.05430   -0.08034   -0.25417
 10 Pd   -0.10517   -0.12281   -0.18498
 11 Pd   -0.06835   -0.05163   -0.21240
 12 Pd   -0.02249   -0.07740    0.10765
 13 Au    0.09621   -0.17132    0.41229
 14 Au    0.06892    0.18043    0.47040
 15 Pd   -0.15339   -0.25524   -0.06430
 16 Pd    0.02188    0.07724   -0.05237
 17 Pd    0.15734   -0.17413   -0.05003
 18 Pd   -0.00738    0.02651    0.08061
 19 Pd   -0.11238   -0.11333    0.08625
 20 Pd   -0.07966    0.11706    0.04362
 21 Pd   -0.34166    0.10679   -0.11786
 22 Pd    0.14374   -0.02980    0.07280
 23 Pd    0.18547    0.00322    0.07040
 24 Pd   -0.13429    0.10625   -0.26644
 25 Pd   -0.01619    0.10311   -0.25307
 26 Au   -0.27778    0.01872   -0.04626
 27 Pd    0.10590    0.30178   -0.22740
 28 Pd   -0.01131   -0.00076   -0.08322
 29 Au    0.01861    0.24519    0.60771
 30 Pd    0.07391    0.12796   -0.06946
 31 Pd   -0.08927    0.03945    0.07416
 32 Pd   -0.02790    0.01879    0.04566
 33 Pd   -0.15297    0.07249   -0.04998
 34 Au    0.00689    0.11936   -0.62109
 35 Pd    0.07803   -0.01298   -0.20370
 36 Au    0.13048   -0.20965   -0.02229
 37 Pd    0.18096   -0.07469    0.20172
 38 Au   -0.35520   -0.19658   -0.00389
 39 Pd   -0.27489    0.09251    0.23847
 40 Pd    0.05792   -0.11738   -0.05572
 41 Pd    0.00886   -0.23657    0.19983
 42 Pd   -0.00524   -0.02010   -0.02053
 43 Pd    0.01523   -0.04452   -0.05174
 44 Au    0.01053    0.00108    0.44078
 45 Pd    0.06706   -0.11354   -0.06872
 46 Au   -0.08108   -0.18070    0.45628
 47 Pd    0.00181   -0.01371   -0.06100
 48 Pd   -0.11519    0.06265   -0.17191
 49 Pd    0.08668   -0.02832   -0.03657
 50 Pd    0.09411    0.07579   -0.18056
 51 Pd   -0.13438   -0.16656   -0.06758
 52 Au   -0.00129   -0.18378    0.21831
 53 Pd    0.08999    0.16402    0.03964
 54 Pd   -0.06295    0.12178    0.06669
 55 Au    0.11138    0.34974   -0.18948
 56 Pd    0.33399    0.15152   -0.20615
 57 Pd   -0.06425    0.03104    0.02828
 58 Pd   -0.00784    0.08398   -0.09861
 59 Pd   -0.02313   -0.01660   -0.10433
 60 Au    0.00889   -0.01410    0.40421
 61 Pd   -0.06058    0.10671   -0.04632
 62 Pd   -0.08064   -0.14510   -0.10083
 63 Pd    0.15454    0.26673   -0.05134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704989   -0.000766   10.003038    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113494    2.459743    9.980843    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.540369   -0.001566    9.956577    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973837    2.465343    9.995376    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377013    3.275514   12.320328    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979020    0.811109   12.337893    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.562977    3.279401   12.317684    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.110714    0.796494   12.338893    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544983    1.626912   14.638313    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963995    4.087586   14.608248    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366812    1.625967   14.615168    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789259    4.090457   14.612425    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212610    4.907004   16.961263    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.805715    2.440240   16.991727    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.384221    4.932787   16.997538    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943226    2.431848   16.944068    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541989    4.922468    9.994763    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.974299    7.354703    9.994997    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376591    4.917395   10.008061    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784856    7.360783   10.008625    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206892    8.202946   12.321195    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.761928    5.744547   12.305046    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.391703    8.188260   12.324112    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.977112    5.734191   12.323872    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363901    6.563617   14.607021    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794475    9.020675   14.608358    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.187080    6.554864   14.629039    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644213    9.040542   14.610926    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376198   -0.000076   16.942176    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635483    7.396635   17.011268    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547191    0.012796   16.943552    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787167    7.376061   16.957914    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374540    0.001879   10.004566    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.780797    2.464621    9.995002    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.865432    0.011936    9.937891    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291310    2.456074    9.979630    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.715320    3.255532   12.314603    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.301603    0.811655   12.337004    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.179339    3.256838   12.316444    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.768605    0.828375   12.340679    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220650    1.626510   14.628093    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634509    4.071964   14.653648    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701748    1.636238   14.631613    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122559    4.091169   14.628491    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.540853    4.914852   16.994576    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127742    2.446018   16.943626    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.694164    4.896674   16.996126    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283688    2.456001   16.944398    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203340    4.921009    9.982809    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642291    7.369284    9.996343    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711683    4.922323    9.981944    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107598    7.355460    9.993242    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539671    8.172862   12.338664    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130035    5.750270   12.320797    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046092    8.203418   12.323502    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.644760    5.768842   12.297884    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.085786    6.568144   14.613050    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464726    9.013468   14.636493    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539017    6.561390   14.623804    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956252    9.008704   14.623232    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703161   -0.001410   16.990919    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.952507    7.382788   16.945866    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856679   -0.014510   16.940415    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136490    7.398789   16.945364    ( 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 15:12:21  -189.889894  -1.65
iter:   2 15:15:14  -191.280348  -1.97  -2.03
iter:   3 15:18:17  -188.769321  -2.26  -1.96
iter:   4 15:21:15  -185.969070  -2.82  -2.06
iter:   5 15:24:12  -185.586195  -3.41  -2.43
iter:   6 15:27:20  -185.507674c -3.64  -2.65
iter:   7 15:30:21  -185.477536c -3.59  -2.77
iter:   8 15:33:26  -185.461254c -3.99  -2.90
iter:   9 15:36:24  -185.458216c -4.40  -3.02
iter:  10 15:39:25  -185.456627c -4.82  -3.08
iter:  11 15:42:36  -185.451961c -5.02  -3.14
iter:  12 15:45:37  -185.449305c -4.90  -3.20
iter:  13 15:48:47  -185.450565c -5.12  -3.33
iter:  14 15:51:48  -185.448849c -5.43  -3.39
iter:  15 15:54:52  -185.448958c -5.58  -3.47
iter:  16 15:57:49  -185.450489c -5.56  -3.49
iter:  17 16:00:44  -185.448124c -5.76  -3.48
iter:  18 16:03:51  -185.447550c -5.93  -3.63
iter:  19 16:06:47  -185.447598c -5.95  -3.76
iter:  20 16:09:56  -185.447238c -6.26  -3.81
iter:  21 16:12:57  -185.447101c -6.27  -3.87
iter:  22 16:16:01  -185.447592c -6.25  -3.93
iter:  23 16:19:15  -185.447112c -6.41  -3.90
iter:  24 16:22:15  -185.447146c -6.84  -4.08c
iter:  25 16:25:24  -185.447253c -7.01  -4.15c
iter:  26 16:28:25  -185.447233c -7.19  -4.19c
iter:  27 16:31:33  -185.447266c -7.15  -4.26c
iter:  28 16:34:32  -185.447446c -7.31  -4.31c
iter:  29 16:37:40  -185.447361c -7.44c -4.28c

Converged after 29 iterations.

Dipole moment: (-33.148957, -0.147868, -0.035271) |e|*Ang

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

Kinetic:       -327.930082
Potential:      +56.459523
External:        +0.000000
XC:             +91.965112
Entropy (-ST):   -3.432874
Local:           -4.225476
--------------------------
Free energy:   -187.163798
Extrapolated:  -185.447361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44318    1.42012
  0   476     -0.43395    1.38140
  0   477     -0.41888    1.31524
  0   478     -0.40325    1.24324

  1   475     -0.37198    1.09161
  1   476     -0.36354    1.04961
  1   477     -0.35550    1.00945
  1   478     -0.33387    0.90163


Fermi level: -0.35361

No gap

Forces in eV/Ang:
  0 Pd    0.00478   -0.02001    0.05780
  1 Pd    0.02966   -0.00637   -0.05795
  2 Au    0.01120    0.03165   -0.15701
  3 Pd    0.03928    0.01213   -0.00175
  4 Pd   -0.04738   -0.00915   -0.05002
  5 Pd   -0.07448   -0.00218   -0.11291
  6 Au    0.00825   -0.07696   -0.12225
  7 Pd    0.12183   -0.04314   -0.04811
  8 Pd   -0.02820    0.00355   -0.03597
  9 Pd    0.03883    0.02501    0.14262
 10 Pd    0.04894    0.06635    0.10483
 11 Pd   -0.09910   -0.05597    0.10577
 12 Pd   -0.02813    0.00697    0.02426
 13 Au   -0.03460   -0.03346    0.12969
 14 Au    0.00136   -0.00335    0.13793
 15 Pd    0.01222   -0.03725   -0.09029
 16 Pd    0.01849    0.03152    0.00707
 17 Pd    0.01733   -0.02766    0.03613
 18 Pd   -0.02683   -0.02613    0.00944
 19 Pd   -0.01123   -0.01658    0.03743
 20 Pd   -0.00954    0.09761   -0.10100
 21 Pd   -0.00600   -0.00044   -0.08501
 22 Pd   -0.01658    0.00942   -0.04569
 23 Pd    0.02018    0.00051   -0.02744
 24 Pd   -0.10773    0.00473    0.03533
 25 Pd   -0.04828    0.05700    0.07143
 26 Au    0.09523    0.01407    0.10353
 27 Pd   -0.00923   -0.06309    0.03522
 28 Pd   -0.00582    0.02425   -0.05361
 29 Au    0.01278    0.03117    0.16192
 30 Pd   -0.00373   -0.00961   -0.07104
 31 Pd   -0.02843    0.07105   -0.01526
 32 Pd    0.00776    0.00692    0.05007
 33 Pd   -0.06871    0.01830   -0.05096
 34 Au   -0.01718   -0.01831   -0.14911
 35 Pd    0.00483    0.02905   -0.04857
 36 Au   -0.04680    0.06892   -0.09273
 37 Pd   -0.07979   -0.10882   -0.07168
 38 Au    0.09980    0.07465   -0.11206
 39 Pd    0.02686   -0.10693   -0.04248
 40 Pd   -0.03930   -0.07300    0.06075
 41 Pd    0.00813    0.03071   -0.02449
 42 Pd    0.02693   -0.07411    0.12611
 43 Pd    0.03761    0.02337    0.09302
 44 Au    0.02091    0.00198    0.14779
 45 Pd    0.01224   -0.04616   -0.06166
 46 Au   -0.00226    0.05719    0.19437
 47 Pd   -0.00022   -0.10104   -0.00646
 48 Pd   -0.03348    0.00493   -0.03388
 49 Pd    0.00093    0.04825   -0.07503
 50 Pd    0.03792   -0.01792   -0.06496
 51 Pd   -0.00452   -0.00336    0.00153
 52 Au    0.01329    0.14698   -0.22527
 53 Pd    0.05043   -0.05898   -0.05408
 54 Pd    0.02664    0.11500   -0.04229
 55 Au   -0.06568   -0.11696   -0.00474
 56 Pd   -0.03229    0.02279    0.13322
 57 Pd   -0.00802    0.06279    0.00906
 58 Pd    0.04971   -0.09763    0.12379
 59 Pd    0.05248    0.02968    0.06625
 60 Au    0.00410   -0.01581    0.16953
 61 Pd   -0.01330    0.04445   -0.06359
 62 Pd    0.00539   -0.04875   -0.06631
 63 Pd    0.02470    0.04917   -0.03665

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705977   -0.003012   10.009672    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115278    2.459494    9.971322    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541651    0.001492    9.932291    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.980698    2.468041    9.994368    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371961    3.274375   12.315677    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974811    0.809453   12.329741    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.567974    3.271805   12.304948    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121719    0.787916   12.337750    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542933    1.625268   14.635349    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969056    4.088792   14.618757    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370099    1.630774   14.622924    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777594    4.083637   14.619793    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209244    4.906360   16.965738    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.803781    2.433662   17.012743    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385592    4.935648   17.020457    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.941783    2.423374   16.933404    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544327    4.927167    9.994576    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978928    7.348686    9.997914    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.373631    4.915112   10.010491    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.781671    7.357016   10.014106    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.204467    8.215321   12.311325    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.755210    5.746403   12.293985    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392515    8.188722   12.320592    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.982542    5.734301   12.322233    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.350152    6.566008   14.606000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789097    9.028521   14.611382    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.192172    6.556681   14.639129    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645126    9.039266   14.610588    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375384    0.002467   16.935041    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.637162    7.404288   17.039163    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548114    0.014063   16.934825    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.782580    7.384254   16.957625    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374861    0.002943   10.010658    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770829    2.467842    9.988739    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.863744    0.012132    9.911109    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293209    2.458905    9.970882    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712710    3.259063   12.304431    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296414    0.798853   12.333040    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.183534    3.261208   12.304561    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.766541    0.818750   12.340448    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217539    1.616724   14.633505    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635524    4.070988   14.654626    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704493    1.628068   14.644542    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.126795    4.092839   14.637376    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.543245    4.915079   17.018007    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130227    2.439129   16.935901    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.692482    4.899484   17.024743    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283697    2.445105   16.942630    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.197758    4.922645    9.976176    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643933    7.373866    9.987781    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717357    4.921784    9.971879    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104728    7.352139    9.992200    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.541050    8.185084   12.318803    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.136955    5.746973   12.315801    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047779    8.217711   12.320232    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.639819    5.762740   12.294010    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.088330    6.573245   14.623423    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462736    9.020640   14.637951    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544118    6.552593   14.635097    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961372    9.011538   14.628357    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703752   -0.003328   17.015991    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950026    7.389374   16.938337    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855811   -0.022234   16.931628    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.141846    7.408723   16.940586    ( 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 16:42:07  -186.970129  -2.30
iter:   2 16:45:19  -188.350018  -2.39  -2.25
iter:   3 16:48:22  -186.671657  -2.64  -2.13
iter:   4 16:51:23  -185.548409  -3.62  -2.28
iter:   5 16:54:39  -185.524018  -4.06  -2.97
iter:   6 16:57:37  -185.514093c -4.50  -3.03
iter:   7 17:00:52  -185.509027c -4.62  -3.13
iter:   8 17:03:54  -185.504126c -4.65  -3.28
iter:   9 17:07:10  -185.505410c -5.26  -3.42
iter:  10 17:10:15  -185.503763c -5.54  -3.42
iter:  11 17:13:28  -185.503312c -5.71  -3.48
iter:  12 17:16:32  -185.503013c -5.73  -3.62
iter:  13 17:19:43  -185.503076c -5.69  -3.73
iter:  14 17:22:45  -185.503050c -6.21  -3.84
iter:  15 17:25:56  -185.503248c -6.41  -3.93
iter:  16 17:28:57  -185.502990c -6.48  -3.92
iter:  17 17:32:11  -185.502851c -6.44  -3.89
iter:  18 17:35:11  -185.502724c -6.63  -4.14c
iter:  19 17:38:22  -185.502679c -6.97  -4.20c
iter:  20 17:41:25  -185.502685c -6.97  -4.31c
iter:  21 17:44:20  -185.502734c -7.04  -4.40c
iter:  22 17:47:33  -185.502631c -7.27  -4.41c
iter:  23 17:50:32  -185.502675c -7.29  -4.35c
iter:  24 17:53:38  -185.502664c -7.91c -4.61c

Converged after 24 iterations.

Dipole moment: (-32.932438, -0.187299, -0.039385) |e|*Ang

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

Kinetic:       -332.246401
Potential:      +59.949707
External:        +0.000000
XC:             +92.797623
Entropy (-ST):   -3.430482
Local:           -4.288352
--------------------------
Free energy:   -187.217905
Extrapolated:  -185.502664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44802    1.42024
  0   476     -0.43830    1.37943
  0   477     -0.42444    1.31861
  0   478     -0.40791    1.24252

  1   475     -0.37594    1.08736
  1   476     -0.36715    1.04359
  1   477     -0.36074    1.01159
  1   478     -0.33920    0.90419


Fermi level: -0.35842

No gap

Forces in eV/Ang:
  0 Pd   -0.00218   -0.00278    0.02391
  1 Pd    0.03335   -0.01274   -0.03931
  2 Au    0.00184    0.02690   -0.12022
  3 Pd   -0.01152   -0.01287   -0.05884
  4 Pd    0.02182   -0.03130    0.01116
  5 Pd   -0.05343    0.02088   -0.08255
  6 Au   -0.06859   -0.01375   -0.00662
  7 Pd    0.02836    0.06485   -0.08252
  8 Pd    0.00233    0.04048   -0.08753
  9 Pd   -0.02452    0.01651    0.11360
 10 Pd    0.02752    0.04876    0.03411
 11 Pd   -0.00416   -0.00164    0.07919
 12 Pd   -0.00680    0.00845    0.00805
 13 Au   -0.01362    0.01650    0.08820
 14 Au   -0.00748   -0.01219    0.07645
 15 Pd    0.02258    0.03395   -0.03106
 16 Pd    0.01217    0.00578   -0.01987
 17 Pd   -0.01699    0.01414   -0.01246
 18 Pd   -0.02324   -0.02349   -0.05404
 19 Pd    0.02620    0.02014   -0.02524
 20 Pd    0.03534   -0.02145   -0.04938
 21 Pd    0.08728   -0.01532    0.05835
 22 Pd   -0.03095    0.00882    0.00236
 23 Pd   -0.06710    0.00278    0.01214
 24 Pd    0.03412   -0.02578    0.06633
 25 Pd   -0.02373   -0.03216    0.07836
 26 Au    0.03823    0.00931    0.02616
 27 Pd   -0.03230   -0.08698    0.03388
 28 Pd   -0.00531    0.00307    0.00228
 29 Au   -0.00182   -0.02139    0.08606
 30 Pd   -0.01340   -0.03943   -0.02714
 31 Pd   -0.00061    0.02885   -0.02149
 32 Pd    0.01515    0.00980   -0.01320
 33 Pd    0.00302   -0.01526   -0.03709
 34 Au   -0.00892    0.00139   -0.09954
 35 Pd   -0.01663    0.00791   -0.03342
 36 Au    0.01156   -0.02632    0.00357
 37 Pd   -0.04248    0.02316   -0.07166
 38 Au    0.03358   -0.00448   -0.01287
 39 Pd    0.07330    0.02063   -0.07604
 40 Pd   -0.02261    0.03805   -0.00356
 41 Pd    0.01378    0.03509   -0.01094
 42 Pd   -0.00928   -0.01008   -0.00237
 43 Pd    0.00837    0.02210    0.04943
 44 Au    0.00062   -0.01112    0.10082
 45 Pd   -0.00084    0.01819   -0.00350
 46 Au    0.00055    0.03802    0.08948
 47 Pd   -0.00979   -0.03766    0.01086
 48 Pd    0.00888    0.00334   -0.04573
 49 Pd   -0.01219    0.01485   -0.03798
 50 Pd   -0.00295   -0.00927   -0.04308
 51 Pd    0.01166    0.02330   -0.01941
 52 Au    0.00069    0.01660   -0.06312
 53 Pd    0.00679   -0.01755    0.01598
 54 Pd   -0.00226   -0.06176   -0.01259
 55 Au   -0.01822    0.01041    0.02169
 56 Pd   -0.06436   -0.02316    0.09301
 57 Pd    0.03580   -0.02435   -0.06006
 58 Pd   -0.00759   -0.02351    0.00044
 59 Pd    0.01513    0.00128    0.00885
 60 Au   -0.00159   -0.01377    0.13378
 61 Pd    0.01297   -0.00349    0.00515
 62 Pd    0.01748    0.00045    0.00665
 63 Pd   -0.02047   -0.02170    0.00703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706262   -0.004309   10.015704    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119947    2.457837    9.960877    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.542437    0.006216    9.903334    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982899    2.467917    9.985610    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372977    3.269595   12.315678    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967440    0.811066   12.316930    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.562268    3.267234   12.299226    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129034    0.791780   12.327707    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542851    1.629311   14.622620    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968058    4.090906   14.636380    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374326    1.638350   14.629167    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772044    4.080413   14.631830    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206857    4.906687   16.969357    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.801901    2.432108   17.035916    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385613    4.936432   17.043192    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943162    2.422848   16.924598    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547047    4.930335    9.991401    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979563    7.347005    9.996959    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369270    4.911231   10.004655    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.783183    7.357471   10.013409    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207762    8.218015   12.301130    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.761985    5.745823   12.296822    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389680    8.189879   12.320109    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.976860    5.734748   12.323787    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.348531    6.564203   14.612663    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783678    9.027913   14.621336    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.197262    6.558787   14.646220    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641862    9.029170   14.613380    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374262    0.003855   16.931995    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.637697    7.406138   17.066141    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547193    0.010128   16.927257    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780070    7.391625   16.955138    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376842    0.004829   10.011534    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.766275    2.467537    9.980905    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.861931    0.013289    9.882618    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292252    2.460973    9.961446    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.714262    3.255258   12.300851    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289985    0.796545   12.323255    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.187065    3.260801   12.298221    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.773692    0.818566   12.331771    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213696    1.617284   14.634677    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.637859    4.073630   14.655003    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704241    1.623410   14.649022    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129675    4.096162   14.647138    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.544325    4.913658   17.044040    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131566    2.438121   16.931949    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.691305    4.904396   17.051333    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282378    2.435688   16.942977    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.195968    4.924196    9.966109    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643548    7.377437    9.979045    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.719834    4.920880    9.960794    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104213    7.352798    9.988647    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.541662    8.190660   12.304213    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.141208    5.744541   12.316363    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047646    8.215678   12.317759    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.636273    5.764437   12.294067    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.083025    6.573176   14.638545    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.466377    9.020301   14.630529    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544979    6.546642   14.638750    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965226    9.012675   14.630749    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703828   -0.006047   17.046875    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950391    7.392222   16.935806    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857259   -0.026219   16.928412    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.142263    7.411568   16.939329    ( 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 17:58:00  -186.380545  -2.50
iter:   2 18:01:11  -186.352915  -2.59  -2.30
iter:   3 18:04:12  -186.492628c -3.02  -2.43
iter:   4 18:07:12  -185.549798  -3.68  -2.32
iter:   5 18:10:23  -185.542140  -4.47  -3.08
iter:   6 18:13:21  -185.535815c -4.49  -3.16
iter:   7 18:16:27  -185.533229c -4.90  -3.32
iter:   8 18:19:28  -185.532842c -5.39  -3.46
iter:   9 18:22:43  -185.533688c -5.59  -3.51
iter:  10 18:25:45  -185.535244c -5.44  -3.54
iter:  11 18:28:43  -185.532564c -5.66  -3.44
iter:  12 18:31:52  -185.532215c -6.01  -3.78
iter:  13 18:34:53  -185.532099c -6.32  -3.88
iter:  14 18:38:03  -185.532048c -6.57  -3.89
iter:  15 18:41:02  -185.531981c -6.61  -3.98
iter:  16 18:44:11  -185.531981c -6.58  -4.06c
iter:  17 18:47:12  -185.531905c -6.67  -3.94
iter:  18 18:50:12  -185.531794c -6.95  -4.20c
iter:  19 18:53:25  -185.531770c -7.18  -4.29c
iter:  20 18:56:23  -185.531778c -7.11  -4.34c
iter:  21 18:59:33  -185.531777c -7.21  -4.42c
iter:  22 19:02:31  -185.531720c -7.49c -4.46c

Converged after 22 iterations.

Dipole moment: (-32.532763, -0.131584, -0.043578) |e|*Ang

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

Kinetic:       -338.659354
Potential:      +65.260802
External:        +0.000000
XC:             +93.893824
Entropy (-ST):   -3.424357
Local:           -4.314814
--------------------------
Free energy:   -187.243899
Extrapolated:  -185.531720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45188    1.41700
  0   476     -0.44277    1.37868
  0   477     -0.42875    1.31710
  0   478     -0.41379    1.24833

  1   475     -0.37891    1.07903
  1   476     -0.37005    1.03492
  1   477     -0.36457    1.00753
  1   478     -0.34289    0.89946


Fermi level: -0.36307

No gap

Forces in eV/Ang:
  0 Pd   -0.00466    0.00864   -0.01673
  1 Pd    0.00173    0.00647   -0.04192
  2 Au    0.00031   -0.00777   -0.06515
  3 Pd   -0.02702   -0.00572   -0.05609
  4 Pd   -0.00043    0.01085    0.03605
  5 Pd    0.02236   -0.01452   -0.02133
  6 Au    0.00221    0.06643    0.02764
  7 Pd   -0.03339    0.00257   -0.04712
  8 Pd    0.01354   -0.00347   -0.04991
  9 Pd   -0.04074    0.02362    0.02268
 10 Pd    0.00563   -0.03817   -0.03854
 11 Pd    0.04695    0.02595    0.04652
 12 Pd    0.00867    0.00079    0.01287
 13 Au    0.01115    0.02035    0.04099
 14 Au    0.00101    0.00318    0.04202
 15 Pd   -0.00035    0.02655    0.01838
 16 Pd   -0.00575   -0.01267   -0.01971
 17 Pd   -0.01200    0.02669   -0.03484
 18 Pd    0.00630    0.00062   -0.01242
 19 Pd    0.02194    0.01943   -0.02556
 20 Pd    0.00197   -0.00885   -0.01089
 21 Pd    0.02631   -0.02460    0.06375
 22 Pd    0.01096   -0.00998    0.04154
 23 Pd   -0.01211   -0.03263    0.03634
 24 Pd    0.06658   -0.04717    0.03477
 25 Pd   -0.00825   -0.01066   -0.00434
 26 Au   -0.00139   -0.00600    0.00813
 27 Pd   -0.00201   -0.01142   -0.00877
 28 Pd    0.00385   -0.01343    0.00236
 29 Au   -0.01664   -0.03091    0.04122
 30 Pd   -0.00595   -0.00348   -0.00686
 31 Pd    0.01621   -0.02773    0.01764
 32 Pd    0.00438   -0.00250   -0.04126
 33 Pd    0.03626   -0.00971   -0.02825
 34 Au    0.00868    0.00379   -0.05619
 35 Pd   -0.00717   -0.00202   -0.02670
 36 Au   -0.00905    0.00225    0.01994
 37 Pd   -0.00173    0.05713   -0.03798
 38 Au    0.00675    0.01332    0.02520
 39 Pd    0.01975    0.03037   -0.04991
 40 Pd   -0.00871    0.06837   -0.01047
 41 Pd    0.02318    0.01328    0.02340
 42 Pd   -0.01775   -0.00270   -0.03359
 43 Pd   -0.02798    0.02103    0.03831
 44 Au   -0.01851    0.00897    0.05069
 45 Pd   -0.01056    0.02241    0.01375
 46 Au   -0.00566   -0.01443    0.01603
 47 Pd   -0.00305    0.02308    0.00652
 48 Pd    0.01614    0.00144   -0.02096
 49 Pd   -0.00321   -0.00350   -0.01983
 50 Pd   -0.01529   -0.00017    0.01000
 51 Pd    0.00169    0.01661   -0.02785
 52 Au   -0.01153   -0.02472    0.01892
 53 Pd   -0.05685    0.00160    0.03573
 54 Pd    0.00055   -0.06993    0.01483
 55 Au    0.04777   -0.00614   -0.00554
 56 Pd   -0.03648   -0.04044    0.04694
 57 Pd    0.01612   -0.03844   -0.06795
 58 Pd   -0.03056    0.01955   -0.02044
 59 Pd   -0.00504    0.00225   -0.01790
 60 Au   -0.00609    0.02024    0.06088
 61 Pd    0.00490   -0.03384    0.03815
 62 Pd    0.00292    0.02361    0.02070
 63 Pd   -0.01948   -0.03740    0.02228

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705915   -0.004044   10.016760    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122071    2.458160    9.949945    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543019    0.007291    9.880472    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981337    2.467670    9.975161    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371949    3.269441   12.319437    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967090    0.809214   12.307996    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.561892    3.273134   12.298186    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129424    0.791380   12.317758    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544116    1.629725   14.611275    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963356    4.095172   14.647530    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377274    1.636628   14.627826    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774079    4.081416   14.643819    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206550    4.906825   16.973160    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.802293    2.433031   17.052990    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386016    4.937587   17.060685    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943340    2.424551   16.922005    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547596    4.930582    9.987788    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979055    7.348909    9.992675    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368151    4.909594   10.001771    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785984    7.359478   10.010951    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208475    8.220525   12.294167    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.766305    5.742598   12.303802    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.390398    8.188990   12.324724    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.974683    5.730402   12.328744    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.353965    6.557648   14.619450    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779653    9.028105   14.624678    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.200157    6.558999   14.651967    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640741    9.023993   14.613173    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374280    0.003042   16.929760    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635955    7.404022   17.085821    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546247    0.008673   16.922032    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780544    7.391929   16.956689    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378131    0.005271   10.007569    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.767654    2.466828    9.973248    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.862173    0.014044    9.860734    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291367    2.462015    9.953112    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712645    3.255619   12.300048    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286370    0.800641   12.313958    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.190507    3.263859   12.296897    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778298    0.820172   12.322038    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210537    1.624563   14.634996    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.641970    4.076272   14.658333    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702417    1.619674   14.648948    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127689    4.100491   14.657520    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.542671    4.914541   17.063845    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131035    2.439335   16.930856    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.689866    4.904751   17.067800    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281578    2.433444   16.943610    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.196422    4.925173    9.958873    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643298    7.379167    9.971697    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.719743    4.920367    9.956684    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.103746    7.354652    9.983608    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540597    8.192149   12.297371    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.136218    5.743031   12.320147    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048186    8.208882   12.318189    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.640460    5.762114   12.292585    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.076690    6.568672   14.652225    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469228    9.016663   14.619355    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542303    6.545315   14.639936    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966953    9.014044   14.630385    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703148   -0.004503   17.069937    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950626    7.389895   16.938507    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857962   -0.025867   16.928263    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.140846    7.409388   16.940905    ( 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 19:06:56  -186.173945  -2.69
iter:   2 19:09:54  -187.877208  -2.61  -2.39
iter:   3 19:12:53  -185.992776  -2.91  -2.17
iter:   4 19:16:05  -185.562727  -3.92  -2.52
iter:   5 19:19:06  -185.555021c -4.52  -3.12
iter:   6 19:22:18  -185.550094c -4.72  -3.20
iter:   7 19:25:14  -185.547116c -4.80  -3.30
iter:   8 19:28:22  -185.545752c -5.31  -3.48
iter:   9 19:31:21  -185.545716c -5.92  -3.59
iter:  10 19:34:20  -185.546073c -5.87  -3.62
iter:  11 19:37:33  -185.545728c -5.74  -3.60
iter:  12 19:40:33  -185.544858c -6.01  -3.76
iter:  13 19:43:44  -185.544629c -6.55  -3.94
iter:  14 19:46:42  -185.544608c -6.48  -3.98
iter:  15 19:49:44  -185.544456c -6.44  -4.13c
iter:  16 19:52:48  -185.544408c -6.76  -4.25c
iter:  17 19:55:50  -185.544441c -6.95  -4.16c
iter:  18 19:59:04  -185.544382c -7.31  -4.42c
iter:  19 20:02:07  -185.544411c -7.57c -4.48c

Converged after 19 iterations.

Dipole moment: (-32.297602, -0.315531, -0.043667) |e|*Ang

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

Kinetic:       -344.529566
Potential:      +70.145596
External:        +0.000000
XC:             +94.865502
Entropy (-ST):   -3.417747
Local:           -4.317069
--------------------------
Free energy:   -187.253285
Extrapolated:  -185.544411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45514    1.41482
  0   476     -0.44660    1.37886
  0   477     -0.43233    1.31614
  0   478     -0.41898    1.25484

  1   475     -0.38187    1.07493
  1   476     -0.37277    1.02954
  1   477     -0.36763    1.00384
  1   478     -0.34484    0.89037


Fermi level: -0.36686

No gap

Forces in eV/Ang:
  0 Pd   -0.00089    0.00098   -0.03236
  1 Pd   -0.01473    0.01726    0.00380
  2 Au   -0.00062   -0.01438   -0.00367
  3 Pd   -0.01638    0.00335   -0.00769
  4 Pd    0.01284    0.01049    0.01884
  5 Pd    0.03326   -0.00854   -0.00921
  6 Au   -0.00539    0.02299    0.01840
  7 Pd   -0.03079    0.00927   -0.02353
  8 Pd    0.00651   -0.01244   -0.01091
  9 Pd   -0.01655    0.00049   -0.00506
 10 Pd   -0.00377   -0.04173   -0.04152
 11 Pd    0.03028    0.00389    0.01183
 12 Pd    0.01489   -0.00761    0.02270
 13 Au   -0.00272    0.00337   -0.01136
 14 Au   -0.00848   -0.00913    0.00562
 15 Pd   -0.00605    0.00979    0.01541
 16 Pd   -0.01014   -0.00206   -0.00146
 17 Pd    0.00231    0.01244   -0.00486
 18 Pd    0.02220    0.02081    0.03242
 19 Pd   -0.00245    0.00107    0.00175
 20 Pd   -0.00202   -0.02602    0.01144
 21 Pd    0.00024   -0.00540    0.01714
 22 Pd    0.00051   -0.03451    0.02161
 23 Pd    0.02152    0.01702    0.01108
 24 Pd    0.02936   -0.02157    0.01507
 25 Pd    0.00640   -0.00083   -0.02487
 26 Au   -0.00093    0.01027   -0.02886
 27 Pd    0.00990    0.01686   -0.01930
 28 Pd    0.01110   -0.01872   -0.01884
 29 Au   -0.01307   -0.00490   -0.00093
 30 Pd   -0.00057    0.01696   -0.00825
 31 Pd    0.00921   -0.02124    0.02661
 32 Pd   -0.00293   -0.00865   -0.03595
 33 Pd    0.02951    0.00901    0.00778
 34 Au    0.01322   -0.00533   -0.00598
 35 Pd    0.00287   -0.00033   -0.00996
 36 Au    0.03501   -0.02521    0.01384
 37 Pd    0.00697    0.02998   -0.00347
 38 Au   -0.04045    0.01182    0.02160
 39 Pd   -0.00767    0.02983   -0.03025
 40 Pd   -0.00452    0.03382   -0.01070
 41 Pd    0.01480   -0.00596    0.03012
 42 Pd   -0.00645    0.00460   -0.03465
 43 Pd   -0.02390   -0.01119    0.00696
 44 Au   -0.01187    0.00962    0.00260
 45 Pd   -0.00462    0.00447    0.00448
 46 Au   -0.00584   -0.03369   -0.01002
 47 Pd    0.00447    0.03892   -0.00054
 48 Pd    0.00667    0.00438    0.01129
 49 Pd    0.00051   -0.01532    0.00886
 50 Pd   -0.00972    0.00412    0.02110
 51 Pd    0.00437    0.00101   -0.01300
 52 Au    0.02192   -0.04156    0.01866
 53 Pd   -0.02932    0.02229    0.01996
 54 Pd   -0.01042   -0.03385    0.00380
 55 Au    0.00163    0.03027   -0.00497
 56 Pd   -0.01705   -0.01672    0.01111
 57 Pd    0.00498   -0.01817   -0.01156
 58 Pd   -0.01097    0.04051   -0.01300
 59 Pd   -0.01777   -0.00344   -0.00774
 60 Au   -0.00559    0.00824   -0.01957
 61 Pd    0.00188   -0.01341    0.01871
 62 Pd   -0.01044    0.01691   -0.00908
 63 Pd   -0.01331   -0.01217    0.01191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705752   -0.004004   10.013579    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121004    2.460017    9.949156    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543069    0.006041    9.877390    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979278    2.467924    9.973190    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373001    3.270538   12.321601    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969903    0.808209   12.304916    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.560838    3.275850   12.299402    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126951    0.792568   12.313325    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544724    1.628647   14.608470    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961103    4.096004   14.649542    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377670    1.632446   14.624035    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777228    4.081745   14.647495    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208043    4.906188   16.976030    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.801658    2.433650   17.053638    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385000    4.936347   17.063187    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943058    2.426110   16.923021    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546604    4.930414    9.987350    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979047    7.350676    9.991946    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370332    4.911503   10.004905    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786189    7.359952   10.010904    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208442    8.218250   12.293983    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.767462    5.741428   12.306252    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.390161    8.185192   12.327239    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.976551    5.731789   12.330246    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.357486    6.554345   14.622603    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779659    9.028146   14.623213    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.201449    6.560203   14.650101    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641445    9.024319   14.611656    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375495    0.001021   16.927288    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634350    7.402946   17.087725    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545912    0.010073   16.920258    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781624    7.389950   16.959568    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378054    0.004372   10.003340    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770975    2.467702    9.973041    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.863547    0.013215    9.857911    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291457    2.462285    9.951173    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.715826    3.253644   12.301013    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285932    0.803957   12.311721    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.187666    3.266292   12.298511    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778665    0.822885   12.316888    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209346    1.628948   14.634292    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644101    4.076541   14.661517    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701655    1.619382   14.645853    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125010    4.099966   14.660092    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.541271    4.915707   17.066394    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130407    2.439929   16.931012    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.689199    4.901744   17.068805    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281974    2.436939   16.943704    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.197245    4.925677    9.959423    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643164    7.377998    9.971484    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718693    4.920518    9.958513    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104408    7.355276    9.981733    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.542973    8.188899   12.296972    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132531    5.744678   12.322408    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047362    8.204766   12.318291    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.640529    5.763888   12.292208    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.073260    6.566150   14.656158    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470190    9.014529   14.616794    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541078    6.548927   14.639509    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965527    9.014015   14.630058    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702460   -0.003486   17.070608    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950905    7.388197   16.940613    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857077   -0.023957   16.927068    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.139056    7.407561   16.942292    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:06:43  -185.629538  -3.49
iter:   2 20:09:43  -185.996194  -3.46  -2.85
iter:   3 20:12:54  -185.598859c -3.74  -2.49
iter:   4 20:15:45  -185.550803c -4.83  -2.98
iter:   5 20:18:25  -185.549834c -5.44  -3.58
iter:   6 20:21:09  -185.549196c -5.65  -3.66
iter:   7 20:24:05  -185.548893c -5.70  -3.79
iter:   8 20:26:57  -185.548782c -6.19  -3.96
iter:   9 20:29:54  -185.548842c -6.54  -4.04c
iter:  10 20:33:06  -185.548840c -6.49  -4.09c
iter:  11 20:35:59  -185.548682c -6.48  -3.98
iter:  12 20:39:10  -185.548589c -7.06  -4.31c
iter:  13 20:42:09  -185.548565c -7.30  -4.38c
iter:  14 20:45:09  -185.548536c -7.46c -4.43c

Converged after 14 iterations.

Dipole moment: (-32.270584, -0.223369, -0.044643) |e|*Ang

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

Kinetic:       -344.981303
Potential:      +70.490315
External:        +0.000000
XC:             +94.967550
Entropy (-ST):   -3.416321
Local:           -4.316938
--------------------------
Free energy:   -187.256697
Extrapolated:  -185.548536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45546    1.41422
  0   476     -0.44738    1.38022
  0   477     -0.43267    1.31562
  0   478     -0.42022    1.25851

  1   475     -0.38207    1.07365
  1   476     -0.37277    1.02726
  1   477     -0.36792    1.00301
  1   478     -0.34471    0.88746


Fermi level: -0.36732

No gap

Forces in eV/Ang:
  0 Pd    0.00551   -0.00624   -0.01433
  1 Pd    0.00280    0.00617    0.00610
  2 Au   -0.00090   -0.00254    0.01575
  3 Pd   -0.00181    0.01111    0.01934
  4 Pd   -0.02373    0.00230    0.00564
  5 Pd    0.00614    0.00112   -0.01001
  6 Au    0.03084    0.00972    0.00721
  7 Pd   -0.00135   -0.02904   -0.00386
  8 Pd    0.00703   -0.00848    0.00453
  9 Pd   -0.00276   -0.00761   -0.01530
 10 Pd   -0.01364   -0.00714   -0.01381
 11 Pd   -0.00261    0.00556    0.00778
 12 Pd   -0.00295    0.00769    0.01092
 13 Au   -0.01143   -0.01009   -0.01459
 14 Au   -0.00938   -0.00775   -0.00106
 15 Pd   -0.00325   -0.00169   -0.00111
 16 Pd    0.00472    0.00149    0.01141
 17 Pd    0.00407   -0.00443   -0.00157
 18 Pd   -0.00030    0.00381    0.02547
 19 Pd   -0.00691    0.00296    0.00615
 20 Pd   -0.01458    0.01719    0.00600
 21 Pd   -0.01285    0.00755    0.00439
 22 Pd    0.00816    0.01092    0.00479
 23 Pd    0.00244   -0.00628    0.00766
 24 Pd    0.00144    0.00006    0.02101
 25 Pd    0.00527   -0.00136   -0.01655
 26 Au   -0.01514    0.00541    0.01165
 27 Pd    0.00021    0.01939   -0.01004
 28 Pd    0.00183   -0.00626   -0.01526
 29 Au   -0.00749    0.00551   -0.00660
 30 Pd    0.00035    0.00612   -0.01021
 31 Pd    0.00125   -0.00324    0.00450
 32 Pd    0.00013   -0.00249   -0.01533
 33 Pd    0.00315    0.00507    0.00846
 34 Au    0.00168   -0.00252    0.01348
 35 Pd   -0.00266    0.00597    0.01403
 36 Au   -0.01907    0.00616    0.00200
 37 Pd   -0.00262   -0.00632    0.01010
 38 Au    0.01425    0.00487    0.01037
 39 Pd   -0.00143   -0.01982   -0.00956
 40 Pd    0.00450   -0.01440   -0.01304
 41 Pd   -0.00451   -0.00214   -0.00884
 42 Pd   -0.00294   -0.01149   -0.01126
 43 Pd    0.01267   -0.00109   -0.00608
 44 Au   -0.00599    0.00717   -0.00741
 45 Pd    0.00962   -0.00999   -0.00095
 46 Au    0.00804   -0.00225    0.00849
 47 Pd   -0.00328   -0.00332    0.00457
 48 Pd    0.00571   -0.00105    0.00959
 49 Pd    0.00120   -0.00382    0.00646
 50 Pd   -0.00332    0.00240    0.02245
 51 Pd    0.00627   -0.00256    0.00348
 52 Au   -0.00145    0.00443    0.00373
 53 Pd    0.00150    0.01194    0.01166
 54 Pd    0.01589    0.01818   -0.00799
 55 Au    0.00425   -0.01598    0.00281
 56 Pd    0.00955    0.00011   -0.00272
 57 Pd    0.00553    0.00146   -0.00460
 58 Pd    0.00180    0.00662    0.00585
 59 Pd   -0.00676    0.00141   -0.00295
 60 Au   -0.00534   -0.00453   -0.03803
 61 Pd    0.00320    0.00150    0.00169
 62 Pd   -0.00358    0.00837   -0.01619
 63 Pd   -0.00672   -0.00431    0.00661

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    77.135    77.134   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    301.942   301.942   1.1% |
Hamiltonian:                                44.055     0.188   0.0% |
 Atomic:                                     3.831     1.472   0.0% |
  XC Correction:                             2.359     2.359   0.0% |
 Calculate atomic Hamiltonians:             31.554    31.554   0.1% |
 Communicate:                                0.110     0.110   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.093     0.093   0.0% |
 XC 3D grid:                                 8.278     8.278   0.0% |
LCAO initialization:                       274.433     0.403   0.0% |
 LCAO eigensolver:                           9.703     0.004   0.0% |
  Calculate projections:                     0.116     0.116   0.0% |
  DenseAtomicCorrection:                     0.091     0.091   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           0.981     0.981   0.0% |
  Potential matrix:                          8.398     8.398   0.0% |
  Sum over cells:                            0.092     0.092   0.0% |
 LCAO to grid:                             262.077   262.077   0.9% |
 Set positions (LCAO WFS):                   2.250     0.477   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.298     1.298   0.0% |
  ST tci:                                    0.381     0.381   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                1.264     1.264   0.0% |
Redistribute:                                0.079     0.079   0.0% |
SCF-cycle:                               26944.059  1240.969   4.5% |-|
 Davidson:                               22864.126  4122.185  14.9% |-----|
  Apply H:                                2094.222  2062.531   7.4% |--|
   HMM T:                                   31.690    31.690   0.1% |
  Subspace diag:                          3794.829     0.048   0.0% |
   calc_h_matrix:                         2682.950   704.227   2.5% ||
    Apply H:                              1978.724  1943.459   7.0% |--|
     HMM T:                                 35.264    35.264   0.1% |
   diagonalize:                            105.995   105.995   0.4% |
   rotate_psi:                            1005.835  1005.835   3.6% ||
  calc. matrices:                         8213.004  4142.957  14.9% |-----|
   Apply H:                               4070.048  4007.368  14.4% |-----|
    HMM T:                                  62.680    62.680   0.2% |
  diagonalize:                            2874.268  2874.268  10.4% |---|
  rotate_psi:                             1765.618  1765.618   6.4% |--|
 Density:                                 1827.092     0.010   0.0% |
  Atomic density matrices:                   6.384     6.384   0.0% |
  Mix:                                     712.563   712.563   2.6% ||
  Multipole moments:                         0.272     0.272   0.0% |
  Pseudo density:                         1107.864  1107.855   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              939.982     4.115   0.0% |
  Atomic:                                  199.820   150.054   0.5% |
   XC Correction:                           49.766    49.766   0.2% |
  Calculate atomic Hamiltonians:           547.733   547.733   2.0% ||
  Communicate:                               2.578     2.578   0.0% |
  Poisson:                                   2.048     2.048   0.0% |
  XC 3D grid:                              183.687   183.687   0.7% |
 Orthonormalize:                            71.890     0.003   0.0% |
  calc_s_matrix:                            11.973    11.973   0.0% |
  inverse-cholesky:                          1.322     1.322   0.0% |
  projections:                              41.382    41.382   0.1% |
  rotate_psi_s:                             17.211    17.211   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      99.710    99.710   0.4% |
-------------------------------------------------------------------
Total:                                             27742.679 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:46:08 2023
