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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 14:03:50 2023
Arch:   x86_64
Pid:    83349
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: -13714996.335761

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: 253.76 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 Au    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 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 Au    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 Au    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 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 Au     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 Au    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 Au     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 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 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 Au    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 14:11:15  -239.803372
iter:   2 14:13:49  -222.795538  -1.32  -1.20
iter:   3 14:16:18  -209.923970  -1.35  -1.27
iter:   4 14:18:53  -220.003519  -0.66  -1.35
iter:   5 14:21:26  -194.869466  -1.38  -1.53
iter:   6 14:23:59  -188.885324  -1.92  -1.78
iter:   7 14:26:28  -189.135394  -2.31  -1.81
iter:   8 14:29:03  -187.191183  -2.22  -1.87
iter:   9 14:31:35  -185.766197  -2.47  -1.96
iter:  10 14:34:10  -185.578264  -2.70  -2.07
iter:  11 14:36:41  -185.445446c -2.96  -2.17
iter:  12 14:39:15  -185.279445c -3.37  -2.24
iter:  13 14:41:51  -185.063835c -2.99  -2.34
iter:  14 14:44:26  -185.012454c -3.35  -2.55
iter:  15 14:47:00  -185.051524c -3.91  -2.74
iter:  16 14:49:32  -185.016505c -3.92  -2.69
iter:  17 14:52:07  -184.967116c -4.21  -2.79
iter:  18 14:54:48  -184.960269c -4.18  -2.98
iter:  19 14:57:22  -184.957035c -4.75  -3.12
iter:  20 14:59:58  -184.955975c -5.00  -3.20
iter:  21 15:02:32  -184.959033c -5.02  -3.27
iter:  22 15:05:10  -184.957957c -5.02  -3.23
iter:  23 15:07:48  -184.954889c -5.40  -3.33
iter:  24 15:10:23  -184.954087c -5.76  -3.54
iter:  25 15:12:59  -184.954279c -5.89  -3.65
iter:  26 15:15:33  -184.953971c -5.95  -3.70
iter:  27 15:18:08  -184.953976c -6.02  -3.79
iter:  28 15:20:38  -184.954059c -6.44  -3.81
iter:  29 15:23:14  -184.954029c -6.69  -3.82
iter:  30 15:25:52  -184.953946c -6.46  -3.90
iter:  31 15:28:30  -184.954116c -6.55  -3.96
iter:  32 15:31:08  -184.954142c -6.73  -4.02c
iter:  33 15:33:48  -184.954108c -6.99  -4.11c
iter:  34 15:36:26  -184.954249c -7.00  -4.16c
iter:  35 15:39:06  -184.954156c -6.81  -4.08c
iter:  36 15:41:48  -184.954030c -7.23  -4.31c
iter:  37 15:44:28  -184.954028c -7.51c -4.45c

Converged after 37 iterations.

Dipole moment: (-28.975439, -1.275290, -0.002411) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -304.914513
Potential:      +33.154308
External:        +0.000000
XC:             +93.052720
Entropy (-ST):   -3.526638
Local:           -4.483224
--------------------------
Free energy:   -186.717347
Extrapolated:  -184.954028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46064    1.49185
  0   478     -0.44488    1.42982
  0   479     -0.42234    1.33372
  0   480     -0.41537    1.30240

  1   477     -0.38751    1.17115
  1   478     -0.37872    1.12818
  1   479     -0.35323    1.00143
  1   480     -0.34181    0.94442


Fermi level: -0.35294

No gap

Forces in eV/Ang:
  0 Pd   -0.13241    0.07339   -0.06310
  1 Pd    0.03726    0.00129    0.06381
  2 Au    0.10121    0.17352   -0.44578
  3 Pd    0.03350    0.11780    0.07824
  4 Pd   -0.44781   -0.05541   -0.09647
  5 Pd   -0.07701    0.07528    0.18057
  6 Pd    0.03606    0.01570    0.11220
  7 Pd    0.06902    0.08369    0.25929
  8 Pd    0.14617   -0.04392   -0.26813
  9 Pd   -0.16029    0.01272   -0.08742
 10 Pd   -0.25991    0.03233    0.13022
 11 Au   -0.53056   -0.14774    0.20920
 12 Au    0.00072    0.14959    0.77633
 13 Pd   -0.10304   -0.19663    0.06341
 14 Pd   -0.24645    0.04667    0.03839
 15 Pd    0.10502    0.00603   -0.07696
 16 Pd    0.16430    0.00731    0.11812
 17 Pd   -0.14891   -0.02852    0.06235
 18 Pd   -0.16910   -0.14818   -0.06288
 19 Au   -0.10269   -0.03380   -0.62346
 20 Pd    0.21483    0.09995    0.36436
 21 Au   -0.13367    0.17430    0.01363
 22 Pd   -0.12379    0.06920    0.25013
 23 Pd   -0.22012   -0.01276    0.08863
 24 Pd   -0.19376    0.17603    0.05074
 25 Pd    0.10771   -0.07705   -0.22006
 26 Pd    0.07458    0.49314   -0.02482
 27 Pd   -0.17789   -0.00595   -0.04682
 28 Pd   -0.09259    0.04718    0.00277
 29 Pd    0.05069    0.13194   -0.04978
 30 Pd    0.23286   -0.12417   -0.08013
 31 Pd   -0.00258    0.01574   -0.07297
 32 Pd    0.05768   -0.04547   -0.03333
 33 Pd   -0.11520    0.05802   -0.17487
 34 Pd    0.00529   -0.13332   -0.15118
 35 Pd    0.05016   -0.05823   -0.18035
 36 Pd    0.33158   -0.00580    0.04099
 37 Au    0.37853   -0.20927   -0.03424
 38 Au    0.10525    0.05937   -0.38924
 39 Au   -0.36216   -0.10289   -0.21242
 40 Pd    0.05805   -0.17174    0.37426
 41 Au    0.50282   -0.00198   -0.00366
 42 Pd    0.04994   -0.05979   -0.18424
 43 Pd    0.17974    0.13001   -0.23236
 44 Pd    0.06473    0.12035   -0.08938
 45 Au    0.12476    0.17191    0.46310
 46 Pd    0.16098    0.17639    0.07034
 47 Pd   -0.09388   -0.09365    0.10880
 48 Pd    0.01871   -0.07054   -0.20511
 49 Pd    0.13695    0.01596    0.01834
 50 Au    0.00437    0.00492   -0.42796
 51 Pd    0.07037    0.10314    0.09615
 52 Pd    0.06622   -0.35660   -0.10397
 53 Pd    0.12517    0.05542    0.17057
 54 Pd   -0.13307   -0.17111   -0.04669
 55 Pd    0.19543    0.28144    0.06241
 56 Pd    0.03001    0.01468   -0.09609
 57 Au   -0.01043   -0.12883    0.21294
 58 Pd    0.09874   -0.15307   -0.06893
 59 Pd    0.07129   -0.16173   -0.01646
 60 Au   -0.11664   -0.16504    0.43067
 61 Pd   -0.05729   -0.14944   -0.07818
 62 Pd   -0.06430    0.03501    0.03151
 63 Pd    0.00325   -0.11624    0.00595

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689030    0.007339    9.993690    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124762    2.457501   10.006381    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549922    0.017352    9.955422    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961915    2.469152   10.007824    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.332548    3.270955   12.307186    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950864    0.826652   12.334890    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543407    3.278066   12.328053    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127939    0.827493   12.342762    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554418    1.633856   14.606852    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942536    4.096892   14.624924    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.351338    1.641481   14.646687    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.743038    4.080846   14.654585    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214930    4.929703   17.028130    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785790    2.437709   16.956838    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.352684    4.919411   16.954336    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969067    2.457975   16.942802    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.556231    4.915475   10.011812    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943674    7.369264   10.006235    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360420    4.899926    9.993712    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.785825    7.368737    9.937654    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.236341    8.201235   12.353269    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.782727    5.751298   12.318196    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364951    8.198160   12.341846    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.936553    5.732592   12.325695    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.357953    6.570595   14.638739    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806865    9.002659   14.611659    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222316    6.602306   14.631183    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615833    9.009769   14.628983    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.368070    0.004718   16.950775    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638691    7.385310   16.945519    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.563087   -0.012417   16.942485    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795836    7.373690   16.943201    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383097   -0.004547    9.996667    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784574    2.463174    9.982513    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865272   -0.013332    9.984882    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288523    2.451549    9.981965    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.735430    3.275916   12.320931    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.321361    0.798197   12.313409    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.225383    3.282433   12.277909    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.759878    0.808835   12.295591    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220663    1.621074   14.671092    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.683904    4.095422   14.633299    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707266    1.632269   14.615242    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.139010    4.108621   14.610429    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546274    4.926779   16.941559    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.133512    2.474563   16.996808    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718370    4.932384   16.957531    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274120    2.448008   16.961377    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216729    4.907691    9.979489    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647317    7.373712   10.001834    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702708    4.915236    9.957204    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128073    7.382431   10.009615    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546423    8.155580   12.306436    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133553    5.739410   12.333890    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039080    8.174129   12.312164    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.653166    5.762012   12.323074    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055388    6.554460   14.624057    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.470108    8.997481   14.654959    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549674    6.537685   14.626772    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965693    8.994191   14.632019    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.690607   -0.016504   16.993565    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.952836    7.357172   16.942680    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858313    0.003501   16.953649    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121362    7.360492   16.951093    ( 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 15:48:19  -193.165076  -1.46
iter:   2 15:50:55  -189.409752  -1.78  -1.91
iter:   3 15:53:31  -192.392512  -2.18  -2.04
iter:   4 15:56:08  -185.890703  -2.64  -1.90
iter:   5 15:58:48  -185.508882  -3.17  -2.40
iter:   6 16:01:25  -185.347150  -3.24  -2.56
iter:   7 16:03:58  -185.296101c -3.42  -2.73
iter:   8 16:06:33  -185.282587c -3.84  -2.85
iter:   9 16:09:07  -185.285654c -4.38  -2.96
iter:  10 16:11:44  -185.280394c -4.67  -2.97
iter:  11 16:14:28  -185.270692c -4.83  -3.03
iter:  12 16:17:11  -185.267373c -4.67  -3.15
iter:  13 16:19:50  -185.267782c -5.04  -3.29
iter:  14 16:22:33  -185.266958c -5.40  -3.37
iter:  15 16:25:16  -185.267993c -5.53  -3.40
iter:  16 16:27:58  -185.269717c -5.48  -3.37
iter:  17 16:30:41  -185.266364c -5.61  -3.34
iter:  18 16:33:22  -185.265353c -5.76  -3.55
iter:  19 16:35:56  -185.265488c -5.80  -3.64
iter:  20 16:38:29  -185.265049c -6.06  -3.71
iter:  21 16:41:09  -185.265129c -6.01  -3.76
iter:  22 16:43:47  -185.265506c -6.07  -3.74
iter:  23 16:46:24  -185.264896c -6.25  -3.72
iter:  24 16:49:02  -185.264745c -6.65  -3.91
iter:  25 16:51:39  -185.264889c -6.67  -3.95
iter:  26 16:54:18  -185.264801c -6.72  -4.01c
iter:  27 16:56:59  -185.264882c -6.67  -4.06c
iter:  28 16:59:40  -185.264992c -6.84  -4.06c
iter:  29 17:02:17  -185.264929c -7.20  -4.06c
iter:  30 17:04:59  -185.264878c -7.54c -4.22c

Converged after 30 iterations.

Dipole moment: (-32.998096, -1.571394, -0.001103) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -323.496110
Potential:      +49.240153
External:        +0.000000
XC:             +95.145825
Entropy (-ST):   -3.533410
Local:           -4.388041
--------------------------
Free energy:   -187.031583
Extrapolated:  -185.264878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46371    1.48240
  0   478     -0.44695    1.41556
  0   479     -0.42880    1.33778
  0   480     -0.41798    1.28897

  1   477     -0.39366    1.17408
  1   478     -0.38432    1.12843
  1   479     -0.35748    0.99497
  1   480     -0.34663    0.94078


Fermi level: -0.35849

No gap

Forces in eV/Ang:
  0 Pd    0.01900   -0.01234   -0.05222
  1 Pd    0.03578    0.00715    0.06127
  2 Au    0.00834    0.01359   -0.14622
  3 Pd   -0.01412    0.01802    0.01888
  4 Pd   -0.10422    0.03031   -0.01693
  5 Pd   -0.11021   -0.04265   -0.05154
  6 Pd   -0.01668    0.00924   -0.01166
  7 Pd    0.18101   -0.03477   -0.04693
  8 Pd   -0.05192    0.02959    0.05635
  9 Pd   -0.14457    0.02280   -0.01225
 10 Pd   -0.07681   -0.09835    0.01465
 11 Au    0.13918    0.04234    0.04961
 12 Au   -0.00164    0.01649    0.22761
 13 Pd   -0.05162   -0.05359    0.11591
 14 Pd   -0.12152    0.02669    0.06471
 15 Pd    0.00420    0.02749   -0.04428
 16 Pd    0.02443    0.00086    0.09984
 17 Pd   -0.01282   -0.03055    0.03369
 18 Pd   -0.05413   -0.02546   -0.01968
 19 Au   -0.02326    0.04091   -0.23371
 20 Pd   -0.00915    0.11812   -0.16951
 21 Au   -0.03343    0.05247   -0.03247
 22 Pd    0.08896   -0.07008   -0.05141
 23 Pd   -0.02159   -0.03360    0.03133
 24 Pd   -0.04548    0.01480    0.02891
 25 Pd   -0.06466    0.08159    0.06175
 26 Pd   -0.00914   -0.09842    0.12526
 27 Pd    0.07169    0.06375    0.01203
 28 Pd   -0.04950   -0.00656    0.02154
 29 Pd    0.06993    0.05294   -0.01996
 30 Pd    0.03959   -0.00454   -0.10004
 31 Pd   -0.01291    0.01337   -0.05736
 32 Pd   -0.02171   -0.01930   -0.06724
 33 Pd   -0.06843    0.01265   -0.14148
 34 Pd    0.00861   -0.02886   -0.04080
 35 Pd    0.04449   -0.05918   -0.12513
 36 Pd    0.14083    0.08264   -0.13338
 37 Au   -0.15930    0.01033   -0.02480
 38 Au    0.00373   -0.01847    0.07027
 39 Au    0.07562   -0.03947    0.05393
 40 Pd   -0.00728    0.00153   -0.05123
 41 Au   -0.17525    0.04976    0.08998
 42 Pd    0.13900   -0.08742    0.18673
 43 Pd    0.16541   -0.02020    0.03029
 44 Pd    0.02190    0.04560   -0.05152
 45 Au    0.04792    0.01092    0.12394
 46 Pd    0.08178    0.09330    0.03659
 47 Pd    0.00981    0.00655    0.07228
 48 Pd   -0.01590    0.03655   -0.13369
 49 Pd   -0.01433    0.03492    0.00527
 50 Au    0.05233    0.00783   -0.17853
 51 Pd    0.01723    0.00014    0.05342
 52 Pd   -0.05332   -0.02990    0.02479
 53 Pd   -0.01602   -0.01646   -0.06138
 54 Pd    0.01745   -0.00075    0.03191
 55 Pd    0.06610    0.00928   -0.04661
 56 Pd    0.05677    0.05636    0.00849
 57 Au   -0.02430   -0.03501   -0.04855
 58 Pd    0.01168   -0.02651    0.00960
 59 Pd    0.00553   -0.04502    0.08734
 60 Au    0.02876   -0.02026    0.15474
 61 Pd   -0.07470   -0.05626   -0.01204
 62 Pd   -0.03694   -0.06589    0.10523
 63 Pd    0.01426   -0.05824    0.02428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688801    0.007266    9.986816    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129367    2.458313   10.014267    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552621    0.021902    9.931444    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960945    2.473211   10.011283    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.313172    3.273328   12.303621    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937342    0.823265   12.332372    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542198    3.279362   12.328737    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.149137    0.825124   12.342138    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551254    1.636351   14.608361    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.923758    4.099633   14.622035    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.338291    1.631191   14.650593    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.749081    4.082925   14.663739    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214762    4.934153   17.066903    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.778280    2.428337   16.970750    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.334936    4.923178   16.962156    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.971376    2.461117   16.936560    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.561816    4.915699   10.024910    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.939641    7.365390   10.011050    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.351472    4.894510    9.990434    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.781453    7.372659    9.900894    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.239106    8.216033   12.340956    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.776687    5.760154   12.314850    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372598    8.191639   12.340566    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.930301    5.728658   12.330712    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.349527    6.575323   14.642823    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.801619    9.010313   14.614610    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222617    6.600107   14.644576    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.620622    9.016704   14.629489    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.360978    0.004823   16.953201    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.647303    7.393473   16.942441    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.571549   -0.015099   16.930032    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794365    7.375442   16.935585    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381714   -0.007476    9.988658    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.774995    2.465590    9.963819    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866315   -0.018861    9.977721    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294316    2.443993    9.964980    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.756806    3.284938   12.306925    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.310425    0.795661   12.310069    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.227645    3.281437   12.278826    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.761862    0.802668   12.297812    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220879    1.618225   14.672012    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.673392    4.100881   14.643168    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.723490    1.621566   14.632621    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.160432    4.108676   14.609690    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.549830    4.933928   16.934300    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.140996    2.478790   17.018630    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.730228    4.945784   16.962807    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273553    2.447085   16.971269    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215303    4.910486    9.961124    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648142    7.377847   10.002739    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.708563    4.916186    9.929972    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.131211    7.384259   10.017202    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541700    8.146012   12.307346    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133984    5.738567   12.330110    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.038668    8.171039   12.314866    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.663898    5.767982   12.319025    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062183    6.560940   14.623306    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.467242    8.991352   14.653342    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.552699    6.532068   14.626620    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967556    8.986379   14.641372    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691733   -0.021642   17.018217    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943583    7.348334   16.939976    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853105   -0.003159   16.965821    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.122993    7.352019   16.953879    ( 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 17:08:55  -187.833803  -2.06
iter:   2 17:11:38  -187.387426  -2.25  -2.15
iter:   3 17:14:14  -188.489148  -2.53  -2.19
iter:   4 17:16:53  -185.469176  -3.07  -2.08
iter:   5 17:19:34  -185.366690  -3.83  -2.73
iter:   6 17:22:13  -185.340224c -4.01  -2.92
iter:   7 17:24:47  -185.329898c -4.33  -3.06
iter:   8 17:27:18  -185.327029c -4.44  -3.18
iter:   9 17:29:55  -185.327542c -5.02  -3.31
iter:  10 17:32:30  -185.330642c -5.20  -3.33
iter:  11 17:35:05  -185.324635c -5.33  -3.28
iter:  12 17:37:45  -185.324307c -5.42  -3.51
iter:  13 17:40:26  -185.324031c -5.66  -3.66
iter:  14 17:43:00  -185.323926c -6.08  -3.73
iter:  15 17:45:30  -185.324001c -6.24  -3.79
iter:  16 17:48:05  -185.324278c -6.20  -3.77
iter:  17 17:50:43  -185.323587c -6.30  -3.77
iter:  18 17:53:24  -185.323354c -6.38  -3.94
iter:  19 17:56:01  -185.323306c -6.65  -4.06c
iter:  20 17:58:37  -185.323282c -6.82  -4.12c
iter:  21 18:01:24  -185.323258c -6.81  -4.18c
iter:  22 18:04:00  -185.323440c -6.69  -4.17c
iter:  23 18:06:46  -185.323270c -6.96  -4.11c
iter:  24 18:09:23  -185.323261c -7.46c -4.36c

Converged after 24 iterations.

Dipole moment: (-31.261852, -0.837428, -0.000059) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -328.443742
Potential:      +53.288765
External:        +0.000000
XC:             +96.103451
Entropy (-ST):   -3.529856
Local:           -4.506806
--------------------------
Free energy:   -187.088189
Extrapolated:  -185.323261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46760    1.48110
  0   478     -0.45051    1.41276
  0   479     -0.43360    1.34025
  0   480     -0.42024    1.27991

  1   477     -0.39758    1.17254
  1   478     -0.38675    1.11957
  1   479     -0.36035    0.98815
  1   480     -0.34933    0.93315


Fermi level: -0.36272

No gap

Forces in eV/Ang:
  0 Pd    0.03939   -0.02021   -0.00563
  1 Pd    0.02719   -0.00794   -0.00775
  2 Au   -0.01515   -0.01234   -0.12272
  3 Pd   -0.02741   -0.02995   -0.03243
  4 Pd    0.09731   -0.00428    0.06294
  5 Pd    0.02981   -0.02695   -0.10146
  6 Pd   -0.01145   -0.02142   -0.03015
  7 Pd   -0.03423   -0.03334   -0.09224
  8 Pd   -0.06388    0.03198    0.10598
  9 Pd    0.09187   -0.01877    0.01201
 10 Pd    0.04314    0.00931   -0.05153
 11 Au    0.04399    0.01919    0.04631
 12 Au   -0.01423   -0.01847    0.11652
 13 Pd   -0.00374    0.01452    0.05427
 14 Pd   -0.00079   -0.00665    0.03152
 15 Pd   -0.02459    0.02872    0.00014
 16 Pd   -0.02353   -0.00016    0.02064
 17 Pd    0.03277   -0.01657    0.01714
 18 Pd    0.01949    0.03583   -0.01740
 19 Au   -0.00509    0.00601   -0.11330
 20 Pd   -0.05684   -0.02198   -0.15541
 21 Au    0.07436   -0.01396   -0.05843
 22 Pd    0.05729    0.00925   -0.10406
 23 Pd    0.05208    0.00663    0.01563
 24 Pd    0.04526   -0.06793   -0.00193
 25 Pd   -0.03265    0.01992    0.05578
 26 Pd   -0.01790   -0.10238    0.03185
 27 Pd    0.01775   -0.00797   -0.04165
 28 Pd    0.01279   -0.01989    0.04922
 29 Pd    0.03982   -0.00064    0.01330
 30 Pd   -0.03415    0.03161   -0.03659
 31 Pd   -0.01213   -0.00552   -0.01220
 32 Pd   -0.00550    0.00515   -0.02769
 33 Pd   -0.00340   -0.00981   -0.02284
 34 Pd   -0.00770    0.00974   -0.01854
 35 Pd   -0.00193   -0.01158   -0.04187
 36 Pd   -0.05432    0.00757   -0.01009
 37 Au    0.01558    0.03796    0.02974
 38 Au   -0.02226    0.03576   -0.00806
 39 Au    0.00777    0.05085   -0.00395
 40 Pd   -0.00377    0.01196   -0.03223
 41 Au   -0.02790   -0.01044    0.05880
 42 Pd    0.02055    0.02893    0.10824
 43 Pd   -0.10205   -0.05693    0.08148
 44 Pd   -0.01720   -0.01183    0.04063
 45 Au    0.00164   -0.00823    0.07083
 46 Pd    0.01184    0.00787   -0.00397
 47 Pd    0.02295    0.02732    0.02836
 48 Pd   -0.01572    0.02135   -0.02536
 49 Pd   -0.03975    0.01253   -0.01735
 50 Au    0.00839    0.01144   -0.11609
 51 Pd   -0.01511   -0.01695    0.00055
 52 Pd   -0.00184    0.05044    0.05999
 53 Pd   -0.05967   -0.02035   -0.06957
 54 Pd    0.01745    0.05761    0.00790
 55 Pd   -0.04470   -0.07235   -0.05434
 56 Pd    0.01277   -0.04002    0.01499
 57 Au    0.05231    0.02485    0.00397
 58 Pd   -0.04268    0.05840   -0.00797
 59 Pd   -0.02720    0.04575    0.05668
 60 Au    0.01753    0.01171    0.10886
 61 Pd   -0.03651    0.02098    0.05409
 62 Pd   -0.02603   -0.05356    0.05609
 63 Pd    0.01342    0.01334    0.03876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692685    0.005241    9.983641    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134232    2.457641   10.016188    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552219    0.022795    9.907028    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957578    2.471580   10.008962    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.316169    3.273287   12.309413    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936166    0.819403   12.320544    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540651    3.277328   12.325982    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.152186    0.820875   12.332408    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543475    1.640686   14.619947    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.927802    4.098354   14.622080    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.337884    1.629192   14.646431    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.753422    4.085078   14.673200    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.213033    4.934166   17.097007    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.774917    2.426050   16.981900    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.327924    4.923832   16.968557    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969755    2.465534   16.934194    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.561669    4.915789   10.032119    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.941452    7.362056   10.014926    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.350050    4.896247    9.987012    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.778929    7.374437    9.872605    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234398    8.218658   12.320611    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.782847    5.762227   12.306965    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381140    8.191021   12.329185    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.933315    5.728126   12.334611    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.351183    6.569726   14.644157    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796663    9.014691   14.620981    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220990    6.589900   14.652455    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.623309    9.017934   14.624490    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359753    0.002755   16.959793    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.655000    7.396677   16.942774    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.571421   -0.012868   16.921344    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792454    7.375429   16.931348    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380926   -0.008035    9.982674    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770953    2.465502    9.954279    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865765   -0.020162    9.972472    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296189    2.439924    9.953708    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.758910    3.288666   12.301504    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.310767    0.798243   12.312339    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.226285    3.285651   12.276136    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.761520    0.806174   12.296943    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220806    1.617837   14.670453    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.669385    4.101372   14.653220    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.731325    1.621271   14.649948    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.156127    4.102654   14.617858    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.549266    4.935429   16.936324    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.144215    2.480057   17.036330    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.736228    4.951886   16.964381    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275591    2.449528   16.978322    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213092    4.913525    9.951232    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644428    7.380721   10.001074    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.711434    4.917864    9.905398    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130791    7.383377   10.020176    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540329    8.147067   12.314170    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127733    5.736187   12.321592    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039903    8.175964   12.316412    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.663050    5.762808   12.311653    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.066004    6.558351   14.624336    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.472450    8.991666   14.654407    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549138    6.536378   14.625272    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965309    8.988454   14.650943    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.693550   -0.022752   17.041133    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.936038    7.347226   16.945093    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.848045   -0.011410   16.976467    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.125111    7.350298   16.959367    ( 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 18:13:06  -186.111805  -2.54
iter:   2 18:15:37  -185.777248  -2.66  -2.35
iter:   3 18:18:14  -185.776348c -3.34  -2.60
iter:   4 18:20:57  -185.393471c -3.83  -2.48
iter:   5 18:23:40  -185.365032c -4.56  -2.93
iter:   6 18:26:30  -185.357550c -4.44  -3.18
iter:   7 18:29:13  -185.355828c -4.98  -3.33
iter:   8 18:31:58  -185.354874c -5.14  -3.44
iter:   9 18:34:45  -185.354954c -5.72  -3.52
iter:  10 18:37:27  -185.359202c -5.46  -3.56
iter:  11 18:40:16  -185.355000c -5.49  -3.38
iter:  12 18:43:04  -185.354244c -5.94  -3.64
iter:  13 18:45:45  -185.354193c -6.09  -3.82
iter:  14 18:48:31  -185.354038c -6.27  -3.86
iter:  15 18:51:20  -185.354045c -6.26  -3.97
iter:  16 18:54:05  -185.354108c -6.34  -4.06c
iter:  17 18:57:02  -185.353909c -6.70  -3.94
iter:  18 18:59:45  -185.353786c -6.79  -4.20c
iter:  19 19:02:36  -185.353770c -7.28  -4.35c
iter:  20 19:05:24  -185.353733c -7.19  -4.40c
iter:  21 19:08:10  -185.353715c -7.21  -4.51c
iter:  22 19:10:59  -185.353717c -7.56c -4.60c

Converged after 22 iterations.

Dipole moment: (-31.008625, -0.020177, 0.001283) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -333.384386
Potential:      +57.318972
External:        +0.000000
XC:             +97.015480
Entropy (-ST):   -3.523668
Local:           -4.541949
--------------------------
Free energy:   -187.115551
Extrapolated:  -185.353717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47267    1.48552
  0   478     -0.45421    1.41188
  0   479     -0.43850    1.34462
  0   480     -0.42329    1.27594

  1   477     -0.40075    1.16897
  1   478     -0.38976    1.11514
  1   479     -0.36326    0.98312
  1   480     -0.35245    0.92921


Fermi level: -0.36663

No gap

Forces in eV/Ang:
  0 Pd    0.00593   -0.00134   -0.00402
  1 Pd   -0.01342   -0.00309   -0.04154
  2 Au   -0.01079   -0.02042   -0.09408
  3 Pd    0.01088   -0.01771   -0.02753
  4 Pd    0.10349    0.00385    0.01289
  5 Pd    0.01680    0.00587   -0.05162
  6 Pd    0.01079   -0.02571    0.03415
  7 Pd   -0.06687   -0.00319   -0.02380
  8 Pd   -0.00616    0.00647   -0.00846
  9 Pd    0.06275   -0.00672    0.00924
 10 Pd    0.05181    0.01822   -0.01682
 11 Au    0.04222   -0.00809    0.04469
 12 Au   -0.00441   -0.01483    0.05036
 13 Pd    0.02070    0.01872    0.00540
 14 Pd    0.04665   -0.01039    0.02599
 15 Pd   -0.00270    0.00765    0.01495
 16 Pd   -0.02098    0.00113   -0.01329
 17 Pd    0.01718    0.00608    0.01025
 18 Pd    0.03611    0.01833    0.00074
 19 Au    0.00802   -0.01836   -0.06833
 20 Pd   -0.03693   -0.06450   -0.04667
 21 Au    0.04919   -0.00974   -0.03920
 22 Pd    0.00526    0.02406   -0.02915
 23 Pd    0.04916    0.01372    0.01273
 24 Pd    0.03357   -0.01816   -0.03099
 25 Pd   -0.00618   -0.03755   -0.02658
 26 Pd    0.00838   -0.02718   -0.03884
 27 Pd   -0.02816   -0.04216   -0.06679
 28 Pd    0.02611    0.00408    0.00886
 29 Pd   -0.00856   -0.02613    0.00529
 30 Pd   -0.03072    0.01615    0.00377
 31 Pd   -0.00634   -0.01756    0.01492
 32 Pd    0.00807    0.00802   -0.01782
 33 Pd    0.01717   -0.00181    0.02081
 34 Pd    0.00226    0.01489    0.01998
 35 Pd   -0.01536    0.01731    0.01093
 36 Pd   -0.11163   -0.02405    0.02425
 37 Au    0.04795    0.03326    0.02820
 38 Au    0.00232    0.00522   -0.02772
 39 Au    0.02365    0.04623   -0.03903
 40 Pd    0.00739    0.03192    0.01954
 41 Au   -0.01361   -0.02745    0.01454
 42 Pd   -0.05344    0.03480    0.02257
 43 Pd   -0.08660   -0.02046    0.02886
 44 Pd   -0.01936   -0.02059    0.03412
 45 Au   -0.02902   -0.00363    0.06943
 46 Pd   -0.03411   -0.03432    0.01329
 47 Pd    0.00181    0.00634    0.02099
 48 Pd    0.00273   -0.00300   -0.01407
 49 Pd   -0.02215   -0.01090   -0.02989
 50 Au   -0.02999   -0.00777   -0.05559
 51 Pd   -0.01955    0.00046   -0.01196
 52 Pd    0.03556    0.06460    0.01595
 53 Pd   -0.03951   -0.01813   -0.01443
 54 Pd   -0.00848    0.01791   -0.00211
 55 Pd   -0.03165   -0.04112   -0.03125
 56 Pd   -0.02400   -0.03421   -0.02211
 57 Au   -0.00039    0.04496    0.03459
 58 Pd   -0.02410   -0.00334   -0.00265
 59 Pd    0.04026    0.04993    0.02327
 60 Au   -0.01645    0.01767    0.06124
 61 Pd    0.01049    0.03654    0.04103
 62 Pd    0.00353    0.01218    0.02743
 63 Pd    0.00496    0.03411    0.02725

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694932    0.004273    9.980563    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134809    2.457165   10.012452    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.550980    0.020870    9.880769    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957828    2.469233   10.004888    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.328452    3.274475   12.312446    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.935239    0.818140   12.308413    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541403    3.273209   12.330081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.148182    0.818389   12.325312    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539160    1.643644   14.623135    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.934143    4.097586   14.622915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.342717    1.628787   14.643362    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.763203    4.085292   14.684488    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.211805    4.932796   17.121568    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.775307    2.426208   16.989317    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.328814    4.923319   16.976116    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969216    2.468759   16.934310    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.559591    4.916022   10.035292    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943834    7.361044   10.018657    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353073    4.898453    9.985385    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.778458    7.373277    9.846212    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227821    8.213334   12.303959    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.790782    5.763229   12.297963    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386564    8.192718   12.320651    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.940346    5.729070   12.338716    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.354964    6.566126   14.640916    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792814    9.012481   14.620140    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221652    6.581421   14.652405    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621437    9.013780   14.613356    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.361686    0.002649   16.963717    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.658085    7.395549   16.943017    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.568481   -0.010230   16.916404    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790590    7.373241   16.930547    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381444   -0.007647    9.976387    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770153    2.465677    9.950266    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866156   -0.019464    9.972321    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295796    2.439515    9.948113    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.747691    3.288426   12.300029    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.314735    0.803660   12.316452    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.226551    3.287412   12.272079    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.765906    0.812763   12.291826    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221819    1.621991   14.672430    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.662896    4.098786   14.660797    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.729664    1.623876   14.663017    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.146802    4.097576   14.624843    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546981    4.934357   16.940405    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.142523    2.480630   17.056350    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.735625    4.951615   16.967927    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276515    2.451158   16.985723    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212435    4.914804    9.942139    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639997    7.380967    9.996365    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.709306    4.917470    9.883927    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128419    7.383425   10.020969    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543890    8.155187   12.319023    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119896    5.732506   12.315656    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039171    8.179688   12.317291    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.660335    5.756108   12.303732    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065227    6.554019   14.621411    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.473384    8.997118   14.659077    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545041    6.536190   14.624536    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.970799    8.994846   14.659546    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.692168   -0.021445   17.062306    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.933145    7.350404   16.952193    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.845865   -0.013826   16.986591    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.126875    7.352962   16.965708    ( 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 19:15:09  -186.224817  -2.58
iter:   2 19:18:07  -186.605190  -2.55  -2.33
iter:   3 19:21:31  -186.521927c -2.93  -2.34
iter:   4 19:25:11  -185.394730  -3.60  -2.30
iter:   5 19:28:29  -185.383157  -4.56  -3.05
iter:   6 19:31:47  -185.376959c -4.61  -3.15
iter:   7 19:34:35  -185.375137c -4.99  -3.26
iter:   8 19:37:27  -185.373169c -4.96  -3.38
iter:   9 19:40:00  -185.372982c -5.60  -3.53
iter:  10 19:42:47  -185.373843c -5.71  -3.58
iter:  11 19:45:31  -185.372946c -5.74  -3.57
iter:  12 19:48:22  -185.372176c -5.97  -3.71
iter:  13 19:51:10  -185.372290c -6.15  -3.89
iter:  14 19:54:00  -185.372063c -6.60  -3.96
iter:  15 19:56:48  -185.372005c -6.81  -4.02c
iter:  16 19:59:49  -185.372041c -6.78  -4.05c
iter:  17 20:02:52  -185.371829c -6.67  -4.05c
iter:  18 20:05:44  -185.371724c -6.80  -4.17c
iter:  19 20:08:33  -185.371749c -7.08  -4.29c
iter:  20 20:11:28  -185.371684c -7.13  -4.39c
iter:  21 20:14:25  -185.371684c -7.38  -4.49c
iter:  22 20:17:20  -185.371709c -7.74c -4.53c

Converged after 22 iterations.

Dipole moment: (-30.617328, 0.295835, -0.001257) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -338.578839
Potential:      +61.620085
External:        +0.000000
XC:             +97.909209
Entropy (-ST):   -3.517590
Local:           -4.563370
--------------------------
Free energy:   -187.130504
Extrapolated:  -185.371709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47656    1.49035
  0   478     -0.45671    1.41139
  0   479     -0.44144    1.34606
  0   480     -0.42466    1.27017

  1   477     -0.40256    1.16503
  1   478     -0.39202    1.11336
  1   479     -0.36496    0.97856
  1   480     -0.35518    0.92976


Fermi level: -0.36925

No gap

Forces in eV/Ang:
  0 Pd   -0.01533    0.00747   -0.00322
  1 Pd   -0.01757    0.00706   -0.01723
  2 Au   -0.00506   -0.00594   -0.03123
  3 Pd    0.01502    0.00539    0.00076
  4 Pd    0.03900    0.01388   -0.00403
  5 Pd   -0.00222    0.00794   -0.01728
  6 Pd    0.00541    0.00074    0.03166
  7 Pd   -0.02074    0.01628    0.00845
  8 Pd    0.01780   -0.02311   -0.03529
  9 Pd    0.02767    0.00392    0.01847
 10 Pd    0.00993    0.01338    0.00321
 11 Au   -0.01005    0.00483    0.01616
 12 Au    0.00694    0.00400    0.00836
 13 Pd    0.01833    0.00580    0.00358
 14 Pd    0.03402    0.00277    0.01080
 15 Pd    0.00270   -0.01245    0.00614
 16 Pd   -0.00650   -0.00452    0.00369
 17 Pd   -0.00348    0.00906    0.00984
 18 Pd    0.01117    0.00024    0.00707
 19 Au    0.00071   -0.01823   -0.02787
 20 Pd   -0.00688   -0.02575   -0.00936
 21 Au    0.00519   -0.00764   -0.00662
 22 Pd   -0.02120    0.01130    0.00538
 23 Pd    0.00025    0.00456    0.00099
 24 Pd    0.00707    0.00588   -0.00986
 25 Pd    0.01697   -0.03163   -0.03105
 26 Pd    0.01257    0.02013   -0.03701
 27 Pd   -0.04766   -0.02111   -0.03011
 28 Pd   -0.00701    0.01302   -0.01972
 29 Pd   -0.03174   -0.01560   -0.01925
 30 Pd   -0.00896   -0.00461   -0.00692
 31 Pd    0.00010   -0.00676    0.00826
 32 Pd    0.00641   -0.00078   -0.00559
 33 Pd    0.02106    0.00510    0.00995
 34 Pd    0.01530    0.00789    0.02639
 35 Pd   -0.01509    0.01450    0.01859
 36 Pd   -0.04265   -0.01394    0.01682
 37 Au    0.03950   -0.00078    0.01767
 38 Au    0.00202    0.00349   -0.01847
 39 Au   -0.00101   -0.00817   -0.01114
 40 Pd    0.00598   -0.00149    0.04639
 41 Au    0.01552   -0.00202    0.00054
 42 Pd   -0.03310    0.01151    0.00424
 43 Pd   -0.03087   -0.00397    0.00094
 44 Pd   -0.00431   -0.00783    0.00878
 45 Au   -0.01646   -0.00800    0.03243
 46 Pd   -0.04064   -0.02383    0.01814
 47 Pd   -0.01563   -0.00645    0.03799
 48 Pd    0.00978   -0.01792   -0.02401
 49 Pd    0.00589   -0.01463   -0.02999
 50 Au   -0.02208   -0.01250    0.00262
 51 Pd   -0.01103    0.00611    0.00320
 52 Pd    0.02331    0.02167    0.01642
 53 Pd    0.00977   -0.01069    0.00970
 54 Pd   -0.00468   -0.00267   -0.01559
 55 Pd    0.00379   -0.00281   -0.01930
 56 Pd   -0.02139   -0.00973   -0.01378
 57 Au   -0.00110    0.01124    0.01548
 58 Pd   -0.00183   -0.00863    0.00996
 59 Pd    0.03266    0.01421    0.01828
 60 Au   -0.00683    0.00544    0.01047
 61 Pd    0.03039    0.01144    0.00200
 62 Pd    0.01739    0.04303    0.01105
 63 Pd   -0.00911    0.01591   -0.00030

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694039    0.004676    9.979042    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133411    2.457982   10.010213    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.550001    0.019803    9.869320    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959248    2.469352   10.004118    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.335682    3.276722   12.313174    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.934104    0.818122   12.302256    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541856    3.272495   12.334226    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.146301    0.819295   12.323472    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539335    1.641826   14.621217    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.938606    4.097937   14.625528    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.344514    1.629602   14.642696    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.765319    4.086712   14.689524    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.212304    4.933046   17.130615    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.777143    2.426613   16.992985    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.332054    4.923807   16.979813    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969159    2.468325   16.934643    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.558357    4.915462   10.037674    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944070    7.361491   10.021137    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.354661    4.899073    9.985581    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.778125    7.371240    9.834353    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225014    8.210138   12.296093    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.793398    5.762727   12.294536    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386386    8.193855   12.317960    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.941917    5.729546   12.340026    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.356633    6.565480   14.639465    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793318    9.009192   14.617466    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223027    6.580270   14.649381    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615897    9.010976   14.607278    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.360670    0.003967   16.962693    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.655733    7.393924   16.940490    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.566807   -0.010033   16.913094    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790007    7.372105   16.930688    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382049   -0.007833    9.973592    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.772011    2.466363    9.949078    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868204   -0.018505    9.975011    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294204    2.440531    9.947715    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.741216    3.287571   12.300450    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.319131    0.804989   12.319574    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.226545    3.288528   12.269618    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.767232    0.812968   12.290128    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222619    1.622530   14.677842    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.661822    4.098536   14.663860    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.726920    1.625276   14.669156    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141572    4.095216   14.627557    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546065    4.933500   16.942224    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.140690    2.479666   17.066006    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.731278    4.949606   16.971161    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275037    2.451031   16.993055    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213211    4.913338    9.935794    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639388    7.379653    9.991520    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.706802    4.916037    9.877379    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126584    7.383982   10.022114    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546869    8.159597   12.323113    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118987    5.730082   12.314343    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.038904    8.180758   12.315810    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.660486    5.753780   12.298693    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063125    6.552086   14.619511    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.473979    8.999351   14.661350    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543678    6.535678   14.625713    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975492    8.997836   14.665034    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691656   -0.020610   17.070170    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.935347    7.352056   16.954177    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847023   -0.010052   16.991522    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.126285    7.354996   16.967441    ( 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 20:21:34  -185.625244  -3.16
iter:   2 20:24:32  -186.755190  -2.97  -2.61
iter:   3 20:27:26  -185.571642  -3.26  -2.27
iter:   4 20:30:20  -185.380326  -4.19  -2.70
iter:   5 20:33:15  -185.379287c -4.93  -3.39
iter:   6 20:36:07  -185.377477c -5.38  -3.45
iter:   7 20:39:01  -185.376411c -5.41  -3.54
iter:   8 20:41:55  -185.376305c -5.57  -3.71
iter:   9 20:44:48  -185.375995c -6.32  -3.83
iter:  10 20:47:42  -185.376413c -6.37  -3.88
iter:  11 20:50:31  -185.376373c -6.20  -3.86
iter:  12 20:53:15  -185.375933c -6.51  -3.90
iter:  13 20:56:05  -185.375935c -6.64  -4.16c
iter:  14 20:58:56  -185.375883c -7.09  -4.18c
iter:  15 21:01:46  -185.375832c -7.22  -4.27c
iter:  16 21:04:34  -185.375856c -7.25  -4.33c
iter:  17 21:07:20  -185.375783c -7.07  -4.33c
iter:  18 21:10:14  -185.375738c -7.21  -4.47c
iter:  19 21:13:03  -185.375758c -7.70c -4.59c

Converged after 19 iterations.

Dipole moment: (-30.890929, -0.013030, -0.001292) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -340.605443
Potential:      +63.279823
External:        +0.000000
XC:             +98.269276
Entropy (-ST):   -3.515886
Local:           -4.561470
--------------------------
Free energy:   -187.133701
Extrapolated:  -185.375758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47870    1.49190
  0   478     -0.45842    1.41128
  0   479     -0.44324    1.34629
  0   480     -0.42579    1.26732

  1   477     -0.40399    1.16352
  1   478     -0.39377    1.11341
  1   479     -0.36632    0.97664
  1   480     -0.35711    0.93072


Fermi level: -0.37099

No gap

Forces in eV/Ang:
  0 Pd   -0.00721    0.00463   -0.00089
  1 Pd   -0.00579    0.00624    0.00257
  2 Au   -0.00639    0.00303    0.00138
  3 Pd    0.00537    0.00931    0.01377
  4 Pd   -0.01270    0.00026   -0.00416
  5 Pd   -0.00032    0.00952    0.00142
  6 Pd    0.00624    0.01141    0.01496
  7 Pd    0.00886    0.01545    0.01240
  8 Pd    0.01353   -0.01024   -0.02516
  9 Pd   -0.01294    0.00339    0.01157
 10 Pd   -0.00922    0.00440   -0.00350
 11 Au   -0.00396    0.00130   -0.00276
 12 Au    0.00280    0.00684   -0.01012
 13 Pd    0.00290    0.00818    0.00027
 14 Pd    0.01664    0.00352    0.00448
 15 Pd   -0.00288   -0.01225    0.00115
 16 Pd   -0.00266   -0.00510    0.00215
 17 Pd   -0.01184    0.00401    0.00284
 18 Pd   -0.00433   -0.00229    0.00433
 19 Au   -0.00272   -0.00781   -0.00229
 20 Pd    0.00448    0.00078   -0.00507
 21 Au   -0.01035    0.00652   -0.00079
 22 Pd   -0.01488   -0.00851    0.01457
 23 Pd   -0.01694   -0.00111   -0.00140
 24 Pd   -0.00696    0.01319   -0.00596
 25 Pd    0.00630   -0.00827   -0.02526
 26 Pd    0.00126    0.01741   -0.03433
 27 Pd   -0.00836    0.00179   -0.01348
 28 Pd   -0.01505    0.00401   -0.02807
 29 Pd   -0.02476   -0.00315   -0.01983
 30 Pd   -0.00498   -0.00741   -0.00320
 31 Pd    0.00448    0.00208    0.00303
 32 Pd    0.00198    0.00164    0.00003
 33 Pd    0.01093   -0.00274    0.00629
 34 Pd    0.00994    0.00057    0.02256
 35 Pd   -0.00640    0.00322    0.01680
 36 Pd    0.01104   -0.00294    0.01448
 37 Au    0.00530   -0.00061    0.01777
 38 Au    0.00020   -0.01095    0.01356
 39 Au   -0.00492   -0.00791    0.00910
 40 Pd   -0.00005    0.00069    0.01518
 41 Au    0.00066   -0.00211   -0.00910
 42 Pd   -0.00105   -0.00176   -0.00547
 43 Pd    0.01801    0.00149   -0.00296
 44 Pd   -0.00251   -0.00319   -0.00617
 45 Au   -0.00030   -0.00406    0.00192
 46 Pd   -0.01808   -0.00924    0.01199
 47 Pd   -0.01067   -0.00051    0.02942
 48 Pd    0.00282   -0.01056   -0.01550
 49 Pd    0.01203   -0.00838   -0.02313
 50 Au    0.00057   -0.00645    0.01892
 51 Pd    0.00380   -0.00012    0.00839
 52 Pd    0.00421   -0.01456    0.01014
 53 Pd    0.02395    0.00308    0.02171
 54 Pd   -0.00214   -0.01573   -0.01112
 55 Pd    0.01345    0.01599   -0.00443
 56 Pd   -0.00062    0.01042   -0.00844
 57 Au   -0.01026   -0.00997    0.00688
 58 Pd    0.00544   -0.00966    0.01293
 59 Pd    0.01146   -0.00961    0.00375
 60 Au    0.00890   -0.00135   -0.00658
 61 Pd    0.01829   -0.00209   -0.01062
 62 Pd    0.01014    0.02256    0.00327
 63 Pd   -0.01163    0.00324   -0.01549

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    59.201    59.201   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    284.098   284.098   1.1% |
Hamiltonian:                                34.504     0.116   0.0% |
 Atomic:                                     7.801     5.957   0.0% |
  XC Correction:                             1.844     1.844   0.0% |
 Calculate atomic Hamiltonians:             20.489    20.489   0.1% |
 Communicate:                                0.021     0.021   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 6.006     6.006   0.0% |
LCAO initialization:                       243.975     0.400   0.0% |
 LCAO eigensolver:                           8.654     0.004   0.0% |
  Calculate projections:                     0.145     0.145   0.0% |
  DenseAtomicCorrection:                     0.086     0.086   0.0% |
  Distribute overlap matrix:                 0.092     0.092   0.0% |
  Orbital Layouts:                           1.034     1.034   0.0% |
  Potential matrix:                          7.218     7.218   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             232.693   232.693   0.9% |
 Set positions (LCAO WFS):                   2.228     0.507   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.253     1.253   0.0% |
  ST tci:                                    0.379     0.379   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                1.050     1.050   0.0% |
Redistribute:                                0.069     0.069   0.0% |
SCF-cycle:                               25088.721  3035.043  11.8% |----|
 Davidson:                               19545.407  3885.042  15.1% |-----|
  Apply H:                                1743.950  1710.095   6.6% |--|
   HMM T:                                   33.855    33.855   0.1% |
  Subspace diag:                          2920.659     0.045   0.0% |
   calc_h_matrix:                         1987.304   521.683   2.0% ||
    Apply H:                              1465.621  1434.709   5.6% |-|
     HMM T:                                 30.912    30.912   0.1% |
   diagonalize:                             72.047    72.047   0.3% |
   rotate_psi:                             861.262   861.262   3.3% ||
  calc. matrices:                         6522.684  3388.717  13.1% |----|
   Apply H:                               3133.967  3069.683  11.9% |----|
    HMM T:                                  64.284    64.284   0.2% |
  diagonalize:                            2620.187  2620.187  10.2% |---|
  rotate_psi:                             1852.884  1852.884   7.2% |--|
 Density:                                 1592.002     0.010   0.0% |
  Atomic density matrices:                   3.953     3.953   0.0% |
  Mix:                                     625.815   625.815   2.4% ||
  Multipole moments:                         0.204     0.204   0.0% |
  Pseudo density:                          962.020   962.011   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              847.453     3.003   0.0% |
  Atomic:                                  190.920   144.432   0.6% |
   XC Correction:                           46.488    46.488   0.2% |
  Calculate atomic Hamiltonians:           497.531   497.531   1.9% ||
  Communicate:                               0.156     0.156   0.0% |
  Poisson:                                   1.664     1.664   0.0% |
  XC 3D grid:                              154.178   154.178   0.6% |
 Orthonormalize:                            68.817     0.003   0.0% |
  calc_s_matrix:                            11.811    11.811   0.0% |
  inverse-cholesky:                          1.012     1.012   0.0% |
  projections:                              38.501    38.501   0.1% |
  rotate_psi_s:                             17.491    17.491   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      87.749    87.749   0.3% |
-------------------------------------------------------------------
Total:                                             25799.370 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 21:13:50 2023
