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

User:   lacmarco@node426.cluster
Date:   Mon Mar 27 13:34:54 2023
Arch:   x86_64
Pid:    1658
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: 254.45 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 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 Au     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 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 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 Au    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 Au     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 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 Au     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 Au    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 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 13:43:32  -238.044145
iter:   2 13:46:50  -221.257347  -1.32  -1.20
iter:   3 13:50:08  -220.927810  -1.28  -1.27
iter:   4 13:53:30  -229.116064  -0.85  -1.30
iter:   5 13:56:48  -201.687964  -0.98  -1.39
iter:   6 14:00:18  -190.593028  -1.89  -1.74
iter:   7 14:03:49  -186.675053  -2.04  -1.80
iter:   8 14:07:19  -185.840186  -2.46  -1.85
iter:   9 14:10:46  -184.661134  -2.04  -1.93
iter:  10 14:14:10  -187.013578  -2.59  -2.08
iter:  11 14:17:31  -184.443589  -2.91  -1.99
iter:  12 14:20:55  -184.262793  -3.19  -2.17
iter:  13 14:24:18  -184.171920c -3.08  -2.26
iter:  14 14:27:43  -184.112766c -3.26  -2.42
iter:  15 14:31:08  -184.013844c -3.62  -2.46
iter:  16 14:34:36  -184.207676c -3.64  -2.63
iter:  17 14:38:03  -184.011091c -3.81  -2.53
iter:  18 14:41:35  -183.949965c -3.88  -2.70
iter:  19 14:45:00  -183.939402c -3.97  -2.95
iter:  20 14:48:24  -183.935141c -4.75  -3.10
iter:  21 14:51:51  -183.932656c -4.87  -3.19
iter:  22 14:55:16  -183.935855c -4.73  -3.24
iter:  23 14:58:43  -183.934635c -5.04  -3.25
iter:  24 15:02:08  -183.929351c -5.32  -3.27
iter:  25 15:05:34  -183.929057c -5.75  -3.45
iter:  26 15:08:59  -183.929691c -5.56  -3.53
iter:  27 15:12:24  -183.929116c -6.06  -3.61
iter:  28 15:15:50  -183.929593c -6.02  -3.67
iter:  29 15:19:16  -183.929593c -6.04  -3.72
iter:  30 15:22:42  -183.929469c -6.33  -3.78
iter:  31 15:26:07  -183.929638c -6.32  -3.88
iter:  32 15:29:33  -183.929559c -6.38  -4.00
iter:  33 15:32:58  -183.929398c -6.58  -4.16c
iter:  34 15:36:26  -183.929343c -6.88  -4.22c
iter:  35 15:39:50  -183.929176c -7.03  -4.38c
iter:  36 15:43:13  -183.929148c -7.39  -4.51c
iter:  37 15:46:39  -183.929099c -7.89c -4.61c

Converged after 37 iterations.

Dipole moment: (-26.539995, 0.338262, -0.006479) |e|*Ang

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

Kinetic:       -294.576298
Potential:      +28.819737
External:        +0.000000
XC:             +87.814462
Entropy (-ST):   -3.414313
Local:           -4.279842
--------------------------
Free energy:   -185.636255
Extrapolated:  -183.929099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43397    1.42900
  0   476     -0.42091    1.37424
  0   477     -0.40755    1.31543
  0   478     -0.39339    1.25031

  1   475     -0.35235    1.05052
  1   476     -0.33657    0.97166
  1   477     -0.33073    0.94252
  1   478     -0.31292    0.85444


Fermi level: -0.34224

No gap

Forces in eV/Ang:
  0 Pd   -0.15193   -0.06170   -0.23437
  1 Au    0.11627    0.07359   -0.80089
  2 Pd    0.18204   -0.06473   -0.19136
  3 Pd    0.17561    0.01241    0.08291
  4 Pd   -0.18901   -0.03242    0.07994
  5 Pd    0.29296    0.13952    0.07331
  6 Pd    0.37957    0.21920    0.18374
  7 Au    0.25612   -0.03712   -0.00710
  8 Pd    0.40139   -0.01094   -0.04870
  9 Pd   -0.09035   -0.03692   -0.24297
 10 Pd   -0.01482   -0.04366   -0.09367
 11 Pd   -0.11325   -0.10622   -0.21265
 12 Au    0.19303   -0.01356    0.42941
 13 Pd   -0.00752   -0.25604   -0.06435
 14 Au   -0.21419   -0.00218    0.43639
 15 Pd    0.08726   -0.10974   -0.05685
 16 Pd    0.08510    0.11214    0.05716
 17 Pd    0.00213   -0.11273   -0.16067
 18 Pd   -0.16799   -0.01758    0.06054
 19 Pd   -0.08234    0.00776   -0.21959
 20 Au    0.24702    0.01101    0.00763
 21 Pd   -0.37871   -0.07716    0.21130
 22 Au   -0.00875   -0.30108   -0.22931
 23 Pd   -0.00159   -0.32036    0.06186
 24 Pd    0.06592   -0.12801   -0.03155
 25 Pd    0.26942   -0.16987    0.41297
 26 Pd   -0.04151    0.11141    0.11380
 27 Pd    0.10099    0.06335    0.11762
 28 Pd   -0.00001    0.03247   -0.11069
 29 Pd    0.07657    0.12354   -0.12093
 30 Pd    0.09811   -0.13159   -0.07496
 31 Pd    0.00312    0.23493   -0.04187
 32 Pd   -0.01152    0.02743    0.10068
 33 Pd   -0.15852   -0.16477   -0.05573
 34 Pd   -0.02238    0.08666   -0.05812
 35 Pd   -0.08205   -0.21142   -0.26226
 36 Au    0.10015    0.21645    0.01939
 37 Pd   -0.27142    0.03967   -0.24238
 38 Au   -0.38543   -0.39170    0.20303
 39 Pd   -0.20146    0.02925    0.06391
 40 Pd   -0.29728    0.05277    0.11276
 41 Pd   -0.00673    0.10515    0.24836
 42 Au   -0.14081    0.04480    0.21774
 43 Pd    0.19812    0.34265   -0.04236
 44 Pd   -0.03881    0.10853   -0.04210
 45 Au    0.12656    0.07278    0.60948
 46 Pd    0.07134    0.14890   -0.04554
 47 Pd   -0.16333   -0.05769    0.08771
 48 Au   -0.13907    0.07289   -0.83998
 49 Pd    0.15633    0.15968   -0.20232
 50 Pd    0.17225    0.18764   -0.23987
 51 Pd   -0.07315   -0.05275   -0.02933
 52 Au   -0.35232   -0.06376   -0.20624
 53 Pd    0.17854    0.03206    0.07195
 54 Pd    0.08764    0.14625    0.06239
 55 Au    0.27465    0.32320    0.22848
 56 Pd    0.09611    0.04838    0.12456
 57 Pd   -0.26353    0.04770    0.09820
 58 Pd   -0.12734   -0.23571    0.08574
 59 Au   -0.13112   -0.08096    0.42873
 60 Pd    0.01129   -0.17617    0.17250
 61 Pd   -0.07360    0.01559    0.03726
 62 Pd   -0.11078    0.03315    0.03366
 63 Pd   -0.00346   -0.01324   -0.10998

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687079   -0.006170    9.976563    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.132663    2.464731    9.919911    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.558004   -0.006473    9.980864    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.976126    2.458613   10.008291    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358429    3.273254   12.324827    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987861    0.833076   12.324164    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.577757    3.298416   12.335207    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.146648    0.815412   12.316122    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.579940    1.637154   14.628795    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949530    4.091928   14.609369    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375847    1.633882   14.624298    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784768    4.084998   14.612400    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.234161    4.913388   16.993439    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795342    2.431768   16.944063    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.355911    4.914526   16.994137    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967291    2.446398   16.944813    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548310    4.925958   10.005716    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958778    7.360844    9.983933    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360530    4.912986   10.006054    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787860    7.372892    9.978041    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.239560    8.192341   12.317596    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.758222    5.726152   12.337963    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.376454    8.161133   12.293902    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958406    5.701832   12.323019    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383921    6.540191   14.630510    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.823036    8.993377   14.674962    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210707    6.564133   14.645045    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643722    9.016699   14.645428    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.003247   16.939429    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641279    7.384470   16.938405    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549611   -0.013159   16.943002    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796406    7.395609   16.946311    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376177    0.002743   10.010068    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.780242    2.440895    9.994427    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862505    0.008666    9.994188    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275303    2.436230    9.973774    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712287    3.298141   12.318772    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.256365    0.823091   12.292594    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.176315    3.237326   12.337135    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.775947    0.822049   12.323223    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.185131    1.643525   14.644941    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632950    4.106135   14.658502    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.688191    1.642728   14.655439    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140849    4.129885   14.629429    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535920    4.925597   16.946288    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.133692    2.464650   17.011445    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709406    4.929634   16.945944    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267174    2.451603   16.959269    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.200951    4.922033    9.916002    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.649256    7.388084    9.979768    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.719497    4.933508    9.976013    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113721    7.366841    9.997067    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.504569    8.184864   12.296209    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.138890    5.737074   12.324028    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061152    8.205865   12.323072    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.661088    5.766189   12.339681    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061998    6.557830   14.646121    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.444798    9.015134   14.643485    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527066    6.529421   14.642239    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.945453    9.002268   14.676538    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703400   -0.017617   16.967748    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951205    7.373675   16.954224    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853665    0.003315   16.953864    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120690    7.370792   16.939499    ( 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 15:51:41  -197.057950  -1.35
iter:   2 15:55:05  -214.046318  -1.36  -1.79
iter:   3 15:58:31  -189.599031  -1.81  -1.61
iter:   4 16:01:58  -186.204162  -2.49  -1.99
iter:   5 16:05:26  -184.842173  -2.84  -2.18
iter:   6 16:08:49  -184.467354  -3.17  -2.39
iter:   7 16:12:13  -184.374994c -3.27  -2.57
iter:   8 16:15:41  -184.322552c -3.78  -2.68
iter:   9 16:19:06  -184.301664c -3.79  -2.81
iter:  10 16:22:33  -184.298029c -4.32  -2.95
iter:  11 16:26:02  -184.301465c -4.58  -3.03
iter:  12 16:29:33  -184.295865c -4.87  -3.03
iter:  13 16:33:00  -184.288954c -4.79  -3.08
iter:  14 16:36:27  -184.287269c -4.89  -3.23
iter:  15 16:39:58  -184.285759c -5.19  -3.29
iter:  16 16:43:28  -184.285628c -5.58  -3.38
iter:  17 16:46:42  -184.286121c -5.64  -3.42
iter:  18 16:49:58  -184.287160c -5.44  -3.43
iter:  19 16:53:11  -184.284114c -5.48  -3.38
iter:  20 16:56:21  -184.283674c -5.83  -3.65
iter:  21 16:59:35  -184.283514c -6.05  -3.71
iter:  22 17:02:50  -184.283473c -6.24  -3.77
iter:  23 17:06:02  -184.284029c -5.98  -3.83
iter:  24 17:09:16  -184.283514c -6.32  -3.77
iter:  25 17:12:29  -184.283565c -6.65  -3.92
iter:  26 17:15:42  -184.283577c -6.74  -3.98
iter:  27 17:18:52  -184.283717c -6.92  -4.05c
iter:  28 17:22:08  -184.283783c -6.75  -4.10c
iter:  29 17:25:21  -184.283919c -7.13  -4.18c
iter:  30 17:28:32  -184.283898c -7.21  -4.18c
iter:  31 17:31:34  -184.283918c -7.54c -4.20c

Converged after 31 iterations.

Dipole moment: (-23.571700, 1.763318, -0.000967) |e|*Ang

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

Kinetic:       -316.181449
Potential:      +47.515835
External:        +0.000000
XC:             +90.326110
Entropy (-ST):   -3.425250
Local:           -4.231788
--------------------------
Free energy:   -185.996543
Extrapolated:  -184.283918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44025    1.43034
  0   476     -0.42661    1.37319
  0   477     -0.41316    1.31391
  0   478     -0.39845    1.24613

  1   475     -0.36350    1.07640
  1   476     -0.34859    1.00202
  1   477     -0.33775    0.94786
  1   478     -0.31869    0.85356


Fermi level: -0.34819

No gap

Forces in eV/Ang:
  0 Pd   -0.01171   -0.01090   -0.09692
  1 Au    0.05426    0.01426   -0.30572
  2 Pd    0.06674   -0.00083   -0.08514
  3 Pd    0.04032    0.00688    0.04587
  4 Pd   -0.03740   -0.04417   -0.01822
  5 Pd    0.07491    0.02154   -0.00900
  6 Pd   -0.03675   -0.05018   -0.09449
  7 Au   -0.00024    0.07769   -0.06002
  8 Pd    0.01469    0.03535    0.05880
  9 Pd    0.07460    0.00895    0.11164
 10 Pd    0.00408    0.02607   -0.00329
 11 Pd   -0.09618    0.03421    0.18826
 12 Au   -0.07480    0.01498    0.22608
 13 Pd   -0.04961   -0.03245   -0.03334
 14 Au    0.00636   -0.03057    0.16329
 15 Pd    0.05058   -0.03607   -0.05361
 16 Pd    0.02555    0.03274    0.02420
 17 Pd   -0.04909   -0.06385   -0.09540
 18 Pd   -0.04882   -0.02508    0.03606
 19 Pd    0.02089   -0.00808   -0.11585
 20 Au    0.02270    0.02306   -0.05330
 21 Pd    0.09991   -0.12723   -0.07197
 22 Au   -0.10185    0.06608    0.03900
 23 Pd   -0.05580    0.01322    0.03469
 24 Pd   -0.05007   -0.07234    0.10387
 25 Pd    0.01684    0.02150    0.01331
 26 Pd   -0.00328   -0.05668    0.10482
 27 Pd    0.06593    0.01191    0.00181
 28 Pd   -0.00031    0.01911   -0.01960
 29 Pd    0.04731    0.06017   -0.04989
 30 Pd    0.06989    0.01031    0.02684
 31 Pd   -0.01511   -0.01626    0.06309
 32 Pd    0.01410   -0.00634    0.03939
 33 Pd   -0.06333   -0.03542   -0.02609
 34 Pd   -0.06870   -0.00014   -0.08284
 35 Pd   -0.03158    0.03003   -0.09560
 36 Au    0.04279   -0.02507   -0.14197
 37 Pd    0.02728   -0.10155    0.00910
 38 Au    0.03564    0.18538   -0.18648
 39 Pd   -0.11014   -0.06380    0.02736
 40 Pd   -0.09722   -0.06534    0.08663
 41 Pd   -0.04246    0.07146    0.08594
 42 Au    0.08976    0.02171    0.06089
 43 Pd    0.02910   -0.05158    0.07389
 44 Pd    0.00084    0.01902    0.00824
 45 Au    0.04342    0.00826    0.23962
 46 Pd    0.07166    0.04769    0.00286
 47 Pd   -0.04193   -0.05924    0.10021
 48 Au    0.00884   -0.00241   -0.20387
 49 Pd    0.06163    0.03236   -0.11479
 50 Pd    0.01114    0.06528   -0.08937
 51 Pd   -0.04495   -0.01296   -0.08198
 52 Au    0.06461    0.00084    0.05607
 53 Pd    0.07402    0.01584   -0.02023
 54 Pd    0.01566    0.08860    0.03656
 55 Au   -0.10019   -0.10604   -0.11868
 56 Pd    0.03147    0.07525    0.06522
 57 Pd   -0.04507   -0.00627    0.01756
 58 Pd    0.04221    0.04076   -0.01565
 59 Au   -0.05381   -0.07490   -0.11376
 60 Pd    0.02350   -0.00968    0.17983
 61 Pd   -0.04204   -0.04329    0.07502
 62 Pd   -0.09092    0.00518    0.09448
 63 Pd    0.01360    0.03427   -0.03395

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683190   -0.008445    9.961641    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.140765    2.467586    9.871803    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568627   -0.007659    9.968001    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983652    2.459601   10.014881    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351008    3.267709   12.324114    ( 0.0000,  0.0000,  0.0000)
   5 Pd     8.001280    0.837868   12.324383    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.580003    3.296437   12.327615    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.150943    0.823577   12.309210    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.588375    1.640970   14.634627    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956447    4.092318   14.617902    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376058    1.636095   14.622346    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771974    4.087077   14.630114    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.228954    4.914855   17.026267    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789601    2.423776   16.939205    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.353017    4.911031   17.019978    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974487    2.440465   16.937787    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552637    4.931554   10.009418    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953259    7.351717    9.970427    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.352172    4.909852   10.011156    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788834    7.372108    9.961227    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.246297    8.195136   12.311693    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.763137    5.710453   12.333384    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.364782    8.163530   12.294445    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952065    5.697923   12.327989    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.379369    6.529845   14.641731    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.829487    8.992944   14.683436    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209636    6.559600   14.658826    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652886    9.019115   14.647617    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377293    0.005958   16.935343    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.647925    7.393363   16.930720    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.559175   -0.014213   16.944774    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794749    7.397733   16.952743    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377578    0.002488   10.016224    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770401    2.434107    9.990534    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854353    0.010112    9.983834    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270346    2.436061    9.958531    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.718819    3.298956   12.303035    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.254872    0.812268   12.289534    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.173844    3.251693   12.319460    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.760085    0.815323   12.327397    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.169113    1.637022   14.656646    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628031    4.115996   14.672417    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.695972    1.645941   14.666003    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.147485    4.129829   14.637076    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535360    4.929580   16.946509    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.140741    2.466813   17.048844    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718718    4.937543   16.945500    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.259673    2.443927   16.972089    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.199605    4.922990    9.878759    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.658867    7.394440    9.963365    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.723663    4.944061    9.961852    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107400    7.364485    9.987295    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.505935    8.183883   12.299073    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.150278    5.739407   12.322952    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.064402    8.218359   12.328261    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.654385    5.759643   12.330107    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067181    6.567162   14.655602    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.435251    9.015229   14.647129    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529694    6.530056   14.641915    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.937152    8.992427   14.670900    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706250   -0.021685   16.991007    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.945206    7.369039   16.963341    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.841507    0.004460   16.965123    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.122170    7.374447   16.933802    ( 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 17:36:12  -187.699152  -2.01
iter:   2 17:39:23  -192.348745  -1.96  -2.08
iter:   3 17:42:37  -186.941202  -2.31  -1.91
iter:   4 17:45:50  -184.633957  -3.07  -2.14
iter:   5 17:49:02  -184.427650  -3.63  -2.61
iter:   6 17:52:14  -184.385431c -3.89  -2.83
iter:   7 17:55:26  -184.370678c -4.27  -2.95
iter:   8 17:58:37  -184.362866c -4.28  -3.06
iter:   9 18:01:53  -184.361585c -4.75  -3.19
iter:  10 18:05:05  -184.360399c -5.13  -3.27
iter:  11 18:08:21  -184.357737c -5.53  -3.32
iter:  12 18:11:44  -184.357314c -5.50  -3.43
iter:  13 18:15:06  -184.356015c -5.27  -3.55
iter:  14 18:18:29  -184.356300c -5.87  -3.70
iter:  15 18:21:52  -184.356137c -6.13  -3.77
iter:  16 18:25:15  -184.355885c -6.19  -3.75
iter:  17 18:28:40  -184.355440c -6.16  -3.82
iter:  18 18:32:06  -184.355357c -6.30  -3.97
iter:  19 18:35:36  -184.355282c -6.69  -4.11c
iter:  20 18:39:11  -184.355348c -6.76  -4.19c
iter:  21 18:42:45  -184.355355c -6.94  -4.26c
iter:  22 18:46:19  -184.355456c -6.85  -4.25c
iter:  23 18:49:50  -184.355378c -7.25  -4.27c
iter:  24 18:53:21  -184.355410c -7.74c -4.47c

Converged after 24 iterations.

Dipole moment: (-22.932867, 1.781651, 0.001605) |e|*Ang

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

Kinetic:       -323.806483
Potential:      +53.820490
External:        +0.000000
XC:             +91.679652
Entropy (-ST):   -3.423701
Local:           -4.337219
--------------------------
Free energy:   -186.067261
Extrapolated:  -184.355410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44526    1.42887
  0   476     -0.43100    1.36898
  0   477     -0.41800    1.31153
  0   478     -0.40295    1.24209

  1   475     -0.37050    1.08450
  1   476     -0.35699    1.01716
  1   477     -0.34274    0.94598
  1   478     -0.32200    0.84350


Fermi level: -0.35356

No gap

Forces in eV/Ang:
  0 Pd    0.01915    0.00277   -0.03766
  1 Au    0.00813   -0.00855   -0.15623
  2 Pd    0.00765    0.02164   -0.03887
  3 Pd   -0.02626   -0.01043   -0.02992
  4 Pd    0.05204    0.01806    0.02279
  5 Pd   -0.10678   -0.02330   -0.00638
  6 Pd   -0.10874   -0.07646   -0.07425
  7 Au   -0.01582    0.03398   -0.08751
  8 Pd   -0.08135    0.02477    0.03637
  9 Pd    0.02711    0.00743    0.10450
 10 Pd   -0.00890    0.03329    0.00538
 11 Pd    0.02102    0.02082    0.12310
 12 Au   -0.03179    0.00282    0.15202
 13 Pd   -0.03413    0.03797    0.05048
 14 Au    0.02176   -0.01448    0.14160
 15 Pd    0.01186    0.00351    0.01257
 16 Pd   -0.01787   -0.00886   -0.03026
 17 Pd   -0.02758   -0.00093   -0.04610
 18 Pd    0.01381   -0.00707    0.00617
 19 Pd    0.01214    0.00495   -0.01272
 20 Au   -0.07605   -0.01198   -0.03763
 21 Pd    0.06347    0.02864   -0.06921
 22 Au    0.08102   -0.00888   -0.00541
 23 Pd    0.03268    0.06028    0.03678
 24 Pd   -0.00276   -0.00371    0.06044
 25 Pd   -0.04680    0.03976   -0.06659
 26 Pd   -0.00873   -0.05065    0.01814
 27 Pd   -0.03814    0.00977   -0.05709
 28 Pd   -0.00030    0.01036    0.05609
 29 Pd    0.00873    0.00487    0.02817
 30 Pd    0.01831    0.02935    0.05012
 31 Pd   -0.01777   -0.03941    0.07682
 32 Pd    0.00724   -0.02039   -0.03749
 33 Pd   -0.00241    0.00673   -0.03477
 34 Pd   -0.03884   -0.02656   -0.03661
 35 Pd    0.00425    0.04082   -0.04052
 36 Au   -0.00144   -0.05719   -0.08911
 37 Pd    0.01611    0.04964    0.03034
 38 Au    0.07237    0.01777   -0.04824
 39 Pd    0.10274    0.03351    0.01132
 40 Pd    0.05938    0.00608   -0.05958
 41 Pd   -0.03980   -0.01653    0.00876
 42 Au    0.02840    0.00809    0.04546
 43 Pd   -0.02349   -0.10628    0.02775
 44 Pd    0.01978   -0.01026    0.04081
 45 Au   -0.00238   -0.01385    0.12386
 46 Pd    0.00478   -0.00657    0.03668
 47 Pd    0.01003   -0.02111    0.05897
 48 Au    0.01326    0.00144   -0.12103
 49 Pd    0.00843   -0.00690   -0.05299
 50 Pd   -0.01460   -0.00011   -0.05035
 51 Pd    0.00287    0.02162   -0.04206
 52 Au    0.02270    0.01547   -0.04061
 53 Pd   -0.07456    0.00221   -0.01183
 54 Pd   -0.02752   -0.08921   -0.00978
 55 Au   -0.01808   -0.03377   -0.09024
 56 Pd   -0.01352   -0.01557   -0.08374
 57 Pd    0.05565   -0.00617    0.00082
 58 Pd    0.03430    0.03406   -0.00667
 59 Au    0.03781    0.04662    0.03263
 60 Pd   -0.01500    0.01052    0.06297
 61 Pd   -0.01593    0.00474    0.06375
 62 Pd   -0.00471   -0.03962    0.06729
 63 Pd    0.03462    0.03887    0.03716

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683104   -0.009413    9.949136    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.145874    2.468115    9.826647    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.575132   -0.005747    9.956458    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984438    2.458723   10.014195    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.353536    3.267607   12.327332    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.994728    0.837695   12.324129    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569257    3.287125   12.316087    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.152323    0.831060   12.294956    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.583848    1.645670   14.641404    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962176    4.093198   14.633362    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374883    1.641041   14.621634    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.768791    4.089925   14.651912    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.223990    4.915725   17.062223    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782778    2.423792   16.943398    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.353258    4.907716   17.051798    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.979522    2.437793   16.936208    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552622    4.933408   10.007348    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947445    7.347156    9.957886    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.349475    4.907546   10.014425    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790263    7.372489    9.951310    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.240746    8.194777   12.304450    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.770878    5.707330   12.323915    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.370574    8.161334   12.292432    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953754    5.702070   12.335206    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377608    6.524326   14.653939    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.827786    8.996822   14.680926    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207788    6.551904   14.667519    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652287    9.021788   14.641839    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377240    0.008621   16.940270    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.652259    7.398416   16.930483    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.566082   -0.011688   16.951528    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791782    7.395016   16.965083    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379011   -0.000091   10.014493    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.765053    2.431143    9.984055    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.845843    0.007811    9.974487    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.268349    2.439909    9.945338    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.721938    3.293269   12.285182    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.254561    0.814635   12.290639    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.179716    3.257207   12.307378    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.765733    0.817171   12.330986    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.168405    1.635538   14.654356    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.620808    4.118526   14.680839    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.701882    1.648593   14.677652    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.148423    4.118228   14.643504    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537454    4.930575   16.951642    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.144122    2.466366   17.084175    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723580    4.940874   16.949801    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.256861    2.437687   16.985546    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.199864    4.924050    9.842324    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.664892    7.397173    9.948477    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.724590    4.949562    9.947964    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104733    7.366001    9.977664    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.507100    8.185078   12.293559    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.146345    5.740852   12.321454    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062711    8.212747   12.329498    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.651149    5.754747   12.315991    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068152    6.569225   14.649342    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.436896    9.014781   14.649362    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534382    6.533184   14.641485    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.937855    8.993991   14.675735    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705520   -0.023131   17.009769    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.940213    7.367887   16.975589    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.835241   -0.000024   16.978674    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127261    7.380905   16.935613    ( 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 18:58:30  -185.926623  -2.30
iter:   2 19:01:58  -185.033064  -2.39  -2.19
iter:   3 19:05:25  -185.109605  -3.15  -2.52
iter:   4 19:08:51  -184.475943  -3.60  -2.37
iter:   5 19:12:20  -184.418720  -4.32  -2.77
iter:   6 19:15:48  -184.404513c -4.18  -3.03
iter:   7 19:19:14  -184.400316c -4.78  -3.19
iter:   8 19:22:41  -184.398772c -4.86  -3.29
iter:   9 19:26:06  -184.398690c -5.43  -3.41
iter:  10 19:29:33  -184.402179c -5.40  -3.45
iter:  11 19:33:00  -184.398926c -5.36  -3.34
iter:  12 19:36:27  -184.397499c -5.57  -3.50
iter:  13 19:39:54  -184.397038c -5.77  -3.74
iter:  14 19:43:19  -184.396778c -6.18  -3.80
iter:  15 19:46:46  -184.396795c -6.45  -3.91
iter:  16 19:50:12  -184.396697c -6.41  -3.94
iter:  17 19:53:35  -184.396594c -6.45  -3.91
iter:  18 19:57:00  -184.396341c -6.41  -4.03c
iter:  19 20:00:22  -184.396292c -6.95  -4.22c
iter:  20 20:03:51  -184.396265c -7.11  -4.30c
iter:  21 20:07:17  -184.396280c -7.15  -4.36c
iter:  22 20:10:43  -184.396267c -7.22  -4.44c
iter:  23 20:14:11  -184.396285c -7.39  -4.34c
iter:  24 20:17:35  -184.396295c -7.74c -4.51c

Converged after 24 iterations.

Dipole moment: (-22.402273, 2.406600, 0.002130) |e|*Ang

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

Kinetic:       -332.802537
Potential:      +61.266755
External:        +0.000000
XC:             +93.218751
Entropy (-ST):   -3.415720
Local:           -4.371405
--------------------------
Free energy:   -186.104155
Extrapolated:  -184.396295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45146    1.43288
  0   476     -0.43569    1.36670
  0   477     -0.42275    1.30939
  0   478     -0.40708    1.23695

  1   475     -0.37566    1.08423
  1   476     -0.36278    1.02003
  1   477     -0.34760    0.94422
  1   478     -0.32559    0.83558


Fermi level: -0.35877

No gap

Forces in eV/Ang:
  0 Pd    0.00688    0.00946    0.00411
  1 Au   -0.03164   -0.01217   -0.07280
  2 Pd   -0.02447    0.00875   -0.02592
  3 Pd   -0.03489   -0.01253   -0.03486
  4 Pd    0.03448    0.03435    0.04336
  5 Pd   -0.05541   -0.03240   -0.01168
  6 Pd   -0.02405    0.02275   -0.01263
  7 Au   -0.06256   -0.01868   -0.06585
  8 Pd   -0.08391    0.00199    0.01355
  9 Pd   -0.02622    0.00681    0.01781
 10 Pd   -0.00280   -0.01111   -0.00178
 11 Pd    0.07929    0.01133    0.02116
 12 Au    0.02954   -0.00530    0.07002
 13 Pd    0.02309    0.02506    0.06156
 14 Au    0.00832    0.01978    0.10352
 15 Pd   -0.02401    0.01933    0.05393
 16 Pd   -0.03139   -0.01853   -0.01599
 17 Pd    0.01084    0.03374    0.00889
 18 Pd    0.03053    0.00694    0.00103
 19 Pd    0.00611    0.00848   -0.00192
 20 Au   -0.02951   -0.03291   -0.02427
 21 Pd    0.03318    0.03565   -0.01111
 22 Au    0.03134    0.01129   -0.01964
 23 Pd    0.01973    0.00207    0.01547
 24 Pd    0.03407    0.03926    0.04135
 25 Pd   -0.03907    0.00983   -0.02011
 26 Pd   -0.00653   -0.00849   -0.01478
 27 Pd   -0.06075    0.00150   -0.03093
 28 Pd    0.00126   -0.00182    0.02826
 29 Pd   -0.00646   -0.02541    0.01557
 30 Pd   -0.03167    0.00618    0.01788
 31 Pd   -0.00787   -0.00734    0.03446
 32 Pd    0.00197   -0.01124   -0.01212
 33 Pd    0.03197    0.02491   -0.01411
 34 Pd    0.01322   -0.00618   -0.00119
 35 Pd    0.01825    0.00880   -0.03049
 36 Au   -0.02422   -0.02370   -0.02393
 37 Pd    0.05232    0.03473   -0.00693
 38 Au    0.03078    0.00671    0.01481
 39 Pd    0.05874    0.02673   -0.02081
 40 Pd    0.08943    0.04098   -0.01763
 41 Pd   -0.01245   -0.04332   -0.01175
 42 Au   -0.00699    0.01155    0.02137
 43 Pd   -0.03559   -0.04328   -0.00684
 44 Pd    0.00805   -0.01647    0.03577
 45 Au   -0.02161   -0.01644    0.04554
 46 Pd   -0.03007   -0.01761    0.01431
 47 Pd    0.00718    0.00544    0.01811
 48 Au    0.00687    0.00072   -0.05157
 49 Pd   -0.03383   -0.01899   -0.01574
 50 Pd   -0.01441   -0.03390   -0.04198
 51 Pd    0.01925    0.01680   -0.01407
 52 Au    0.03454    0.01604   -0.03935
 53 Pd   -0.05514   -0.03449   -0.01114
 54 Pd   -0.03035   -0.05382   -0.04859
 55 Au   -0.01686   -0.01806   -0.05063
 56 Pd   -0.02205   -0.06562   -0.05655
 57 Pd    0.05333    0.01105   -0.01137
 58 Pd   -0.00915   -0.00451    0.00553
 59 Au    0.06259    0.05437    0.04923
 60 Pd   -0.01009    0.01040    0.00427
 61 Pd    0.01969    0.01613    0.04314
 62 Pd    0.03476   -0.00504    0.02203
 63 Pd    0.00687    0.00051    0.02575

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683109   -0.008839    9.942749    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.144558    2.467175    9.792070    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.575874   -0.004264    9.946395    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981387    2.456894   10.010527    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357404    3.271263   12.334401    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.988250    0.834072   12.322395    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.563524    3.287612   12.309348    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.144515    0.832279   12.279800    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.572418    1.648135   14.646620    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961510    4.094529   14.642113    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374219    1.641223   14.620690    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776472    4.092853   14.665108    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.225782    4.915534   17.090144    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782994    2.425472   16.952357    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.353808    4.908909   17.081850    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.979085    2.438463   16.942008    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549070    4.932562   10.005389    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.946161    7.348666    9.952558    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.351181    4.907188   10.016711    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791776    7.373644    9.944217    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.236667    8.190520   12.297507    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.778998    5.707834   12.318693    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.373752    8.163030   12.289132    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955507    5.702435   12.340610    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381052    6.526099   14.666029    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.823211    8.999154   14.679469    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206074    6.547530   14.671053    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645461    9.023310   14.636336    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377403    0.009723   16.944681    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.654099    7.398206   16.930778    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.565589   -0.010398   16.956353    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789437    7.393781   16.974978    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380024   -0.002480   10.013815    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.765917    2.432345    9.979316    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.843554    0.006675    9.969290    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269280    2.442145    9.933571    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.720810    3.288518   12.273079    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.261834    0.817652   12.289110    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.185135    3.263225   12.302012    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.771860    0.819904   12.329886    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.177398    1.639583   14.654122    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.615866    4.115260   14.684793    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.704324    1.651798   14.686490    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.145084    4.108846   14.646072    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539041    4.929405   16.958309    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.143581    2.464368   17.109475    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.722735    4.941130   16.952910    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.255298    2.434946   16.994928    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.200601    4.924676    9.815874    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.663870    7.396679    9.938166    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.723758    4.948634    9.934590    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.105296    7.368279    9.970637    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.512838    8.187509   12.287030    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.140061    5.736709   12.319152    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058609    8.206503   12.323939    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.646144    5.749180   12.302464    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.066452    6.562401   14.641766    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.442785    9.016327   14.649179    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534889    6.533468   14.642116    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.945196    8.999950   14.682863    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704560   -0.023001   17.021108    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.940324    7.368809   16.987427    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.835700   -0.001631   16.988263    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129960    7.383562   16.938444    ( 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 20:22:37  -185.598901  -2.49
iter:   2 20:26:00  -185.663492  -2.44  -2.25
iter:   3 20:29:25  -185.745142c -2.92  -2.36
iter:   4 20:32:53  -184.441012  -3.52  -2.24
iter:   5 20:36:18  -184.427138  -4.53  -2.98
iter:   6 20:39:45  -184.420071c -4.39  -3.09
iter:   7 20:43:06  -184.415623c -4.79  -3.22
iter:   8 20:46:29  -184.414587c -5.10  -3.39
iter:   9 20:49:58  -184.414373c -5.76  -3.48
iter:  10 20:53:22  -184.414254c -5.57  -3.53
iter:  11 20:56:50  -184.416553c -5.55  -3.59
iter:  12 21:00:15  -184.413507c -5.81  -3.50
iter:  13 21:03:38  -184.413382c -6.16  -3.84
iter:  14 21:07:03  -184.413161c -6.62  -3.86
iter:  15 21:10:18  -184.413196c -6.55  -3.94
iter:  16 21:13:42  -184.412815c -6.43  -3.97
iter:  17 21:17:11  -184.412953c -6.52  -4.12c
iter:  18 21:20:34  -184.412703c -6.74  -4.09c
iter:  19 21:23:54  -184.412708c -7.29  -4.23c
iter:  20 21:27:14  -184.412704c -7.20  -4.41c
iter:  21 21:30:34  -184.412737c -7.28  -4.49c
iter:  22 21:33:54  -184.412733c -7.72c -4.61c

Converged after 22 iterations.

Dipole moment: (-22.720200, 2.723201, 0.001724) |e|*Ang

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

Kinetic:       -339.981010
Potential:      +67.211993
External:        +0.000000
XC:             +94.454761
Entropy (-ST):   -3.410328
Local:           -4.393313
--------------------------
Free energy:   -186.117897
Extrapolated:  -184.412733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45622    1.43539
  0   476     -0.43980    1.36656
  0   477     -0.42648    1.30756
  0   478     -0.41047    1.23341

  1   475     -0.37935    1.08202
  1   476     -0.36655    1.01821
  1   477     -0.35181    0.94456
  1   478     -0.32951    0.83455


Fermi level: -0.36291

No gap

Forces in eV/Ang:
  0 Pd   -0.00583    0.00612   -0.01060
  1 Au   -0.02945   -0.00672   -0.00571
  2 Pd   -0.02947    0.00050   -0.01205
  3 Pd   -0.01405    0.00082   -0.00268
  4 Pd    0.00650    0.01045    0.02373
  5 Pd   -0.02629    0.00466   -0.00668
  6 Pd    0.01737    0.01432    0.01396
  7 Au    0.00038   -0.00916   -0.01585
  8 Pd   -0.03684   -0.00955   -0.02086
  9 Pd   -0.00716    0.00713    0.00245
 10 Pd    0.00137   -0.01430    0.01350
 11 Pd    0.03455    0.00997    0.00321
 12 Au    0.03351    0.00393   -0.00107
 13 Pd    0.02677    0.01424    0.02844
 14 Au    0.01042    0.01300    0.02384
 15 Pd   -0.02272    0.01864    0.03494
 16 Pd   -0.01264   -0.01074   -0.00261
 17 Pd    0.02790    0.01852    0.02625
 18 Pd    0.01574    0.00823    0.01099
 19 Pd   -0.00805    0.00199   -0.00181
 20 Au   -0.00940   -0.00438   -0.00340
 21 Pd   -0.02717    0.03378    0.02202
 22 Au    0.00186   -0.02940    0.00054
 23 Pd    0.01703   -0.00158    0.00227
 24 Pd    0.01990    0.01618    0.01141
 25 Pd   -0.00479   -0.00700   -0.00218
 26 Pd    0.01248    0.01285   -0.01122
 27 Pd   -0.02380   -0.01662   -0.00004
 28 Pd   -0.00338   -0.00936   -0.01415
 29 Pd   -0.01209   -0.02366   -0.01115
 30 Pd   -0.03701   -0.01345   -0.00729
 31 Pd    0.01733    0.00686    0.00533
 32 Pd   -0.00283    0.00756   -0.00274
 33 Pd    0.02508    0.02746    0.01317
 34 Pd    0.03567    0.01699    0.00903
 35 Pd    0.00837   -0.00962   -0.01934
 36 Au   -0.00569    0.00315    0.00250
 37 Pd    0.01140    0.02649   -0.01582
 38 Au   -0.01128   -0.03541    0.01601
 39 Pd    0.01986    0.02001   -0.01738
 40 Pd    0.03831    0.02789    0.00157
 41 Pd    0.01257   -0.01420   -0.01046
 42 Au   -0.00248    0.01179   -0.00273
 43 Pd   -0.02660    0.01198   -0.00687
 44 Pd   -0.01012   -0.01154    0.00978
 45 Au   -0.02796    0.00025   -0.00510
 46 Pd   -0.02315   -0.02247   -0.00632
 47 Pd    0.01394    0.02224    0.00870
 48 Au   -0.00451   -0.00486   -0.00772
 49 Pd   -0.03435   -0.01835   -0.00804
 50 Pd   -0.00771   -0.03263   -0.02964
 51 Pd    0.01630   -0.00296    0.00661
 52 Au   -0.00568   -0.01087    0.01159
 53 Pd   -0.01388   -0.00873   -0.01385
 54 Pd    0.01083   -0.02029   -0.02608
 55 Au    0.00984   -0.00087   -0.01256
 56 Pd   -0.02405   -0.03973   -0.02470
 57 Pd    0.01589   -0.00086   -0.02631
 58 Pd   -0.01571   -0.00366    0.00726
 59 Au    0.01818    0.00594    0.02176
 60 Pd    0.00296    0.00996   -0.00762
 61 Pd    0.01870    0.01061    0.01221
 62 Pd    0.03383    0.01256   -0.00850
 63 Pd   -0.01485   -0.02330   -0.00519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682538   -0.008062    9.940256    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.141207    2.466278    9.785870    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.572763   -0.003920    9.943375    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979414    2.456791   10.009931    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358694    3.272706   12.337869    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984285    0.834177   12.321281    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.564038    3.288585   12.309274    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.143471    0.831966   12.275620    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.566311    1.647588   14.645244    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961231    4.095628   14.644613    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374315    1.639870   14.622264    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780945    4.094722   14.668693    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.229203    4.916094   17.094616    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785756    2.427479   16.956707    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.355393    4.910331   17.089061    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.976638    2.440618   16.946519    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547221    4.931283   10.004865    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948919    7.350707    9.954463    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353105    4.907957   10.018455    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791223    7.373964    9.942654    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.234783    8.189642   12.295888    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.777801    5.711263   12.319873    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.373982    8.160345   12.289253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957485    5.702850   12.341757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383398    6.527838   14.669563    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.821876    8.998990   14.678563    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207351    6.547958   14.670731    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642108    9.021563   14.635453    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377017    0.008863   16.943646    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.653129    7.395677   16.929377    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.561579   -0.011577   16.956415    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791080    7.394028   16.977373    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379921   -0.001974   10.013444    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.768701    2.435660    9.980126    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846981    0.008399    9.969200    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270254    2.441751    9.929491    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.720199    3.287846   12.270856    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264401    0.820630   12.287437    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.185171    3.261203   12.301832    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.774717    0.822267   12.327873    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.182739    1.642888   14.654512    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.616423    4.113534   14.684345    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.705068    1.653665   14.687480    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141516    4.108280   14.646130    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538119    4.927908   16.960411    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.140372    2.464128   17.113029    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720312    4.938650   16.952682    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.256689    2.436887   16.997730    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.200359    4.924098    9.811096    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.659985    7.394503    9.935366    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.722634    4.944928    9.929105    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107074    7.368211    9.970030    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.513541    8.186592   12.288075    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.137793    5.735318   12.317039    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059384    8.203541   12.320403    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.645868    5.747441   12.298282    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063492    6.557345   14.638032    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.445427    9.016289   14.646077    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533574    6.533634   14.642852    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.948036    9.001055   14.685266    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704891   -0.021688   17.022630    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942288    7.369898   16.990805    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.839258   -0.000455   16.989087    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128703    7.381453   16.938143    ( 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 21:38:44  -184.602732  -3.28
iter:   2 21:42:06  -184.641157  -3.27  -2.69
iter:   3 21:45:34  -184.707108c -3.63  -2.69
iter:   4 21:48:59  -184.420820c -4.19  -2.58
iter:   5 21:52:28  -184.418353c -5.25  -3.38
iter:   6 21:55:55  -184.417167c -5.33  -3.52
iter:   7 21:59:22  -184.416636c -5.65  -3.65
iter:   8 22:02:46  -184.416414c -5.72  -3.77
iter:   9 22:06:12  -184.416448c -6.43  -3.90
iter:  10 22:09:39  -184.416720c -6.36  -3.95
iter:  11 22:13:04  -184.416387c -6.32  -3.82
iter:  12 22:16:32  -184.416311c -6.59  -4.05c
iter:  13 22:19:58  -184.416265c -6.90  -4.22c
iter:  14 22:23:26  -184.416264c -7.11  -4.26c
iter:  15 22:26:56  -184.416299c -7.09  -4.34c
iter:  16 22:30:25  -184.416228c -7.14  -4.38c
iter:  17 22:33:54  -184.416215c -7.34  -4.27c
iter:  18 22:37:20  -184.416174c -7.45c -4.56c

Converged after 18 iterations.

Dipole moment: (-22.926063, 2.584628, 0.001335) |e|*Ang

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

Kinetic:       -341.549983
Potential:      +68.508118
External:        +0.000000
XC:             +94.721416
Entropy (-ST):   -3.409539
Local:           -4.390955
--------------------------
Free energy:   -186.120944
Extrapolated:  -184.416174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45792    1.43670
  0   476     -0.44145    1.36771
  0   477     -0.42806    1.30845
  0   478     -0.41168    1.23258

  1   475     -0.38070    1.08186
  1   476     -0.36757    1.01636
  1   477     -0.35332    0.94520
  1   478     -0.33104    0.83524


Fermi level: -0.36429

No gap

Forces in eV/Ang:
  0 Pd   -0.00352   -0.00262   -0.00726
  1 Au   -0.00580   -0.00027    0.00681
  2 Pd   -0.01310    0.00187   -0.00636
  3 Pd   -0.00496    0.00571    0.00776
  4 Pd   -0.00536   -0.00393    0.01702
  5 Pd    0.01480    0.00263    0.00327
  6 Pd    0.01668    0.01377    0.02100
  7 Au   -0.00018   -0.00490    0.00086
  8 Pd    0.01113   -0.00155   -0.00805
  9 Pd    0.00008   -0.00162    0.00628
 10 Pd   -0.00201   -0.00962    0.01868
 11 Pd    0.00221    0.00240   -0.00232
 12 Au    0.01094    0.00688   -0.01165
 13 Pd    0.00874    0.00299    0.00317
 14 Au    0.00851    0.00469   -0.00613
 15 Pd   -0.01680    0.00281    0.00358
 16 Pd    0.00111   -0.00751    0.00273
 17 Pd    0.01132    0.00298    0.01963
 18 Pd    0.00309    0.00147    0.00906
 19 Pd   -0.00830   -0.00499   -0.00510
 20 Au    0.01657    0.00267   -0.00140
 21 Pd   -0.00940   -0.00456    0.02911
 22 Au   -0.01050    0.00699    0.00845
 23 Pd   -0.00833   -0.01379    0.00526
 24 Pd    0.00054   -0.00625    0.01065
 25 Pd    0.00222   -0.00426   -0.00401
 26 Pd    0.01054    0.00664   -0.01602
 27 Pd    0.01260   -0.00466   -0.00171
 28 Pd    0.00003   -0.00765   -0.03014
 29 Pd   -0.00026   -0.00810   -0.00761
 30 Pd   -0.01352    0.00056   -0.01267
 31 Pd    0.01903    0.00088   -0.00092
 32 Pd   -0.00238    0.00819    0.00440
 33 Pd    0.00187    0.01595    0.01002
 34 Pd    0.01621    0.00613    0.01089
 35 Pd   -0.00004   -0.00325   -0.01398
 36 Au    0.00840    0.00725    0.00194
 37 Pd    0.00578   -0.00929   -0.00018
 38 Au   -0.01558    0.00266    0.01596
 39 Pd   -0.01677   -0.00603   -0.00026
 40 Pd   -0.00449    0.00177    0.00972
 41 Pd    0.00531    0.00225   -0.01839
 42 Au   -0.00125   -0.00490   -0.01421
 43 Pd    0.00502    0.02429   -0.01066
 44 Pd   -0.00720   -0.00420   -0.00497
 45 Au   -0.00551    0.00115   -0.01178
 46 Pd   -0.00648   -0.00979   -0.00140
 47 Pd    0.01030    0.01820    0.00735
 48 Au   -0.00803   -0.00380    0.00574
 49 Pd   -0.01328   -0.00732    0.00014
 50 Pd   -0.00250   -0.01508   -0.01750
 51 Pd    0.00714   -0.00256    0.00863
 52 Au   -0.00543    0.00019    0.01223
 53 Pd    0.01095   -0.00581   -0.01115
 54 Pd   -0.00063    0.01121   -0.01051
 55 Au   -0.00598    0.00159   -0.00790
 56 Pd   -0.00618   -0.00026   -0.00766
 57 Pd   -0.01170   -0.00015   -0.00893
 58 Pd   -0.00986   -0.00818    0.01264
 59 Au   -0.00215   -0.00219    0.00022
 60 Pd    0.00605    0.00772   -0.00787
 61 Pd    0.00307   -0.00043   -0.00318
 62 Pd    0.00609    0.00538   -0.01937
 63 Pd   -0.01496   -0.01124   -0.01987

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    62.924    62.923   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    335.203   335.203   1.0% |
Hamiltonian:                                37.870     0.158   0.0% |
 Atomic:                                     5.487     2.999   0.0% |
  XC Correction:                             2.489     2.489   0.0% |
 Calculate atomic Hamiltonians:             24.575    24.575   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.096     0.096   0.0% |
 XC 3D grid:                                 7.532     7.532   0.0% |
LCAO initialization:                       282.786     0.431   0.0% |
 LCAO eigensolver:                          13.056     0.003   0.0% |
  Calculate projections:                     0.226     0.226   0.0% |
  DenseAtomicCorrection:                     0.189     0.189   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           3.180     3.180   0.0% |
  Potential matrix:                          9.352     9.352   0.0% |
  Sum over cells:                            0.091     0.091   0.0% |
 LCAO to grid:                             266.347   266.347   0.8% |
 Set positions (LCAO WFS):                   2.952     0.735   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.555     1.555   0.0% |
  ST tci:                                    0.535     0.535   0.0% |
  mktci:                                     0.122     0.122   0.0% |
PWDescriptor:                                1.001     1.001   0.0% |
Redistribute:                                0.070     0.070   0.0% |
SCF-cycle:                               31765.720   686.602   2.1% ||
 Davidson:                               28240.341  6362.713  19.5% |-------|
  Apply H:                                1947.263  1915.919   5.9% |-|
   HMM T:                                   31.344    31.344   0.1% |
  Subspace diag:                          4382.190     0.050   0.0% |
   calc_h_matrix:                         2837.214   899.948   2.8% ||
    Apply H:                              1937.266  1904.851   5.8% |-|
     HMM T:                                 32.415    32.415   0.1% |
   diagonalize:                             86.001    86.001   0.3% |
   rotate_psi:                            1458.926  1458.926   4.5% |-|
  calc. matrices:                         9702.876  5894.280  18.1% |------|
   Apply H:                               3808.596  3747.594  11.5% |----|
    HMM T:                                  61.002    61.002   0.2% |
  diagonalize:                            2833.888  2833.888   8.7% |--|
  rotate_psi:                             3011.412  3011.412   9.2% |---|
 Density:                                 1775.141     0.011   0.0% |
  Atomic density matrices:                   4.396     4.396   0.0% |
  Mix:                                     707.937   707.937   2.2% ||
  Multipole moments:                         0.259     0.259   0.0% |
  Pseudo density:                         1062.539  1062.528   3.3% ||
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              959.077     3.624   0.0% |
  Atomic:                                  186.112   125.623   0.4% |
   XC Correction:                           60.489    60.489   0.2% |
  Calculate atomic Hamiltonians:           572.173   572.173   1.8% ||
  Communicate:                               0.985     0.985   0.0% |
  Poisson:                                   2.354     2.354   0.0% |
  XC 3D grid:                              193.829   193.829   0.6% |
 Orthonormalize:                           104.558     0.003   0.0% |
  calc_s_matrix:                            17.437    17.437   0.1% |
  inverse-cholesky:                          1.394     1.394   0.0% |
  projections:                              57.166    57.166   0.2% |
  rotate_psi_s:                             28.558    28.558   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     117.263   117.263   0.4% |
-------------------------------------------------------------------
Total:                                             32602.839 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 22:38:17 2023
