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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 13:33:06 2023
Arch:   x86_64
Pid:    94606
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: 254.31 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Au    AAu    APd    Pd     Au       
                                                            
            Pd     Pd    PPd    APd    Pd     Pd            
       Pd     Au    PAu    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    APd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    APd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Pd     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 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 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 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 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 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 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 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:41:31  -239.950206
iter:   2 13:44:23  -224.562464  -1.30  -1.20
iter:   3 13:47:22  -240.120486  -1.34  -1.26
iter:   4 13:50:20  -208.784119  -1.21  -1.23
iter:   5 13:53:12  -200.347723  -0.74  -1.39
iter:   6 13:56:01  -193.010537  -1.85  -1.71
iter:   7 13:58:55  -188.700172  -2.15  -1.79
iter:   8 14:01:48  -186.800343  -2.25  -1.85
iter:   9 14:04:38  -186.074000  -2.03  -1.94
iter:  10 14:07:27  -187.393426  -2.68  -2.10
iter:  11 14:10:16  -185.699931  -2.98  -2.03
iter:  12 14:13:05  -185.532920  -3.37  -2.18
iter:  13 14:15:55  -185.293619c -3.05  -2.25
iter:  14 14:18:45  -185.222119c -3.26  -2.45
iter:  15 14:21:35  -185.165378c -3.61  -2.54
iter:  16 14:24:26  -185.346479c -3.74  -2.66
iter:  17 14:27:16  -185.104576c -3.86  -2.54
iter:  18 14:30:07  -185.081796c -3.87  -2.82
iter:  19 14:32:59  -185.070652c -4.27  -3.05
iter:  20 14:35:50  -185.069781c -4.90  -3.20
iter:  21 14:38:40  -185.068572c -5.29  -3.26
iter:  22 14:41:31  -185.077877c -4.87  -3.29
iter:  23 14:44:22  -185.069164c -5.13  -3.24
iter:  24 14:47:13  -185.067469c -5.34  -3.39
iter:  25 14:50:02  -185.067687c -5.86  -3.59
iter:  26 14:52:53  -185.067965c -6.11  -3.67
iter:  27 14:55:43  -185.067428c -6.26  -3.71
iter:  28 14:58:32  -185.068188c -6.01  -3.80
iter:  29 15:02:03  -185.067646c -6.02  -3.85
iter:  30 15:05:00  -185.067583c -6.51  -3.88
iter:  31 15:07:54  -185.067607c -6.76  -4.10c
iter:  32 15:10:48  -185.067548c -6.93  -4.16c
iter:  33 15:13:43  -185.067340c -6.94  -4.24c
iter:  34 15:16:38  -185.067386c -7.29  -4.25c
iter:  35 15:19:34  -185.067250c -7.35  -4.37c
iter:  36 15:22:29  -185.067310c -7.43c -4.38c

Converged after 36 iterations.

Dipole moment: (-28.444918, 3.814170, -0.010464) |e|*Ang

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

Kinetic:       -309.011620
Potential:      +40.158110
External:        +0.000000
XC:             +89.752485
Entropy (-ST):   -3.467549
Local:           -4.232510
--------------------------
Free energy:   -186.801085
Extrapolated:  -185.067310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43712    1.44348
  0   476     -0.41144    1.33472
  0   477     -0.39911    1.27892
  0   478     -0.37695    1.17390

  1   475     -0.36640    1.12235
  1   476     -0.35316    1.05669
  1   477     -0.34196    1.00075
  1   478     -0.32917    0.93691


Fermi level: -0.34181

No gap

Forces in eV/Ang:
  0 Pd    0.01488    0.02221    0.13687
  1 Pd   -0.05468   -0.11010    0.05711
  2 Pd   -0.06736   -0.13106    0.10578
  3 Au    0.00680    0.00982   -0.41621
  4 Pd   -0.00480   -0.12683    0.19921
  5 Pd    0.00171   -0.09431    0.18511
  6 Pd   -0.09561    0.05996    0.20498
  7 Pd    0.00104    0.08487   -0.08066
  8 Pd    0.12021    0.23833   -0.28596
  9 Pd   -0.09334   -0.27336   -0.35422
 10 Pd   -0.06120    0.13167   -0.12825
 11 Pd    0.02166   -0.30275   -0.04777
 12 Pd   -0.00731   -0.07183    0.05179
 13 Pd    0.04294   -0.12424   -0.08336
 14 Au    0.21015   -0.13335    0.61317
 15 Pd    0.07119   -0.14263   -0.06787
 16 Pd    0.04870    0.09949    0.06224
 17 Pd   -0.02377   -0.00597    0.09525
 18 Pd   -0.13907    0.05923   -0.07414
 19 Pd   -0.05144    0.21016   -0.05371
 20 Pd    0.17445    0.15755   -0.10867
 21 Au   -0.04963    0.01729   -0.00747
 22 Pd   -0.09692    0.16344   -0.41919
 23 Pd   -0.27446   -0.03146   -0.09127
 24 Au   -0.08793   -0.19316   -0.06549
 25 Au    0.33456    0.05632   -0.45885
 26 Pd    0.17070   -0.05832   -0.07746
 27 Pd    0.12934    0.08694   -0.36214
 28 Pd    0.10505    0.16789    0.04077
 29 Au    0.09042   -0.16814    0.47945
 30 Au    0.22251    0.24297    0.64942
 31 Pd    0.03072   -0.16458    0.28370
 32 Pd    0.06890   -0.12591    0.10488
 33 Pd    0.05988   -0.12809    0.03419
 34 Pd   -0.01429    0.00736    0.14598
 35 Pd    0.00111   -0.21581    0.05565
 36 Pd    0.10346   -0.19221    0.06233
 37 Pd    0.00326    0.08935   -0.14772
 38 Pd    0.00431   -0.35629    0.07038
 39 Pd    0.00627    0.08577   -0.07945
 40 Pd   -0.10414    0.14783   -0.06873
 41 Au    0.01011   -0.04629   -0.00001
 42 Pd    0.04513    0.29422   -0.23547
 43 Pd    0.07200   -0.05370   -0.22504
 44 Au   -0.23315   -0.00174    0.44842
 45 Pd   -0.03883    0.10522   -0.01126
 46 Pd    0.02602   -0.05383    0.04668
 47 Pd   -0.07549    0.04180    0.04395
 48 Au   -0.07806   -0.07663   -0.62636
 49 Pd    0.02083    0.25495    0.04035
 50 Au    0.19716   -0.00207   -0.44678
 51 Pd    0.05109    0.11492    0.09480
 52 Pd   -0.01960   -0.07687   -0.28950
 53 Pd    0.13861    0.05604    0.14936
 54 Pd   -0.06726   -0.01948   -0.09668
 55 Pd    0.19241    0.22559    0.20956
 56 Pd    0.09018   -0.04787   -0.21143
 57 Au   -0.20694    0.01676   -0.02014
 58 Pd   -0.21169   -0.17706   -0.23775
 59 Au   -0.29129    0.12425   -0.21532
 60 Au   -0.21179    0.17441    0.83050
 61 Pd   -0.15460    0.05238    0.25003
 62 Pd   -0.13072    0.09137    0.17647
 63 Pd    0.04645    0.01507    0.08181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703759    0.002221   10.013687    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115569    2.446362   10.005711    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533064   -0.013106   10.010578    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.959245    2.458354    9.958379    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376849    3.263813   12.336753    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958736    0.809693   12.335344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530240    3.282492   12.337331    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121140    0.827611   12.308767    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551822    1.662081   14.605069    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949231    4.068284   14.598243    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371210    1.651415   14.620840    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798260    4.065345   14.628888    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214127    4.907561   16.955677    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800388    2.444948   16.942161    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.398344    4.901409   17.011815    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965684    2.443109   16.943710    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544671    4.924693   10.006224    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956188    7.371520   10.009525    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.363422    4.920667    9.992586    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790950    7.393133    9.994629    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.232303    8.206995   12.305966    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.791131    5.735597   12.316085    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367637    8.207584   12.274914    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.931119    5.730722   12.307705    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.368536    6.533676   14.627116    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.829550    9.015996   14.587780    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231928    6.547161   14.625919    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646556    9.019058   14.597452    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387835    0.016789   16.954575    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.642664    7.355302   16.998443    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.562052    0.024297   17.015440    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.799166    7.355658   16.978868    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.384219   -0.012591   10.010488    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802082    2.444563   10.003419    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863314    0.000736   10.014598    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283618    2.435791   10.005565    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712617    3.257275   12.323066    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283833    0.828059   12.302060    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215289    3.240867   12.323870    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796721    0.827701   12.308888    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204444    1.653031   14.626792    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.634634    4.090991   14.633664    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.706785    1.667670   14.610118    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128236    4.090250   14.611161    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.516485    4.914570   16.995340    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117153    2.467894   16.949372    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704873    4.909361   16.955166    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275958    2.461552   16.954893    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.207052    4.907081    9.937364    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635705    7.397612   10.004035    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.721988    4.914537    9.955322    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126145    7.383608   10.009480    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537841    8.183553   12.287882    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.134897    5.739473   12.331768    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045661    8.189293   12.307165    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.652863    5.756427   12.337789    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061405    6.548205   14.612522    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.450457    9.012040   14.631651    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518632    6.535286   14.609890    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.929436    9.022790   14.612134    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.681093    0.017441   17.033547    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943105    7.377354   16.975501    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.851671    0.009137   16.968144    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.125682    7.373624   16.958678    ( 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 15:27:01  -198.587536  -1.44
iter:   2 15:29:55  -230.124208  -1.26  -1.77
iter:   3 15:32:50  -188.852213  -1.89  -1.53
iter:   4 15:35:46  -186.086734  -2.35  -2.12
iter:   5 15:38:41  -185.753964  -3.08  -2.37
iter:   6 15:41:37  -185.720830c -3.18  -2.47
iter:   7 15:44:31  -185.514709c -3.62  -2.46
iter:   8 15:47:23  -185.440518c -3.42  -2.65
iter:   9 15:50:12  -185.413731c -3.89  -2.82
iter:  10 15:53:10  -185.413869c -4.50  -2.98
iter:  11 15:56:07  -185.403898c -4.89  -3.00
iter:  12 15:59:03  -185.408243c -4.89  -3.10
iter:  13 16:02:00  -185.400651c -4.59  -3.10
iter:  14 16:04:57  -185.399235c -5.11  -3.21
iter:  15 16:07:56  -185.397850c -5.17  -3.32
iter:  16 16:10:55  -185.397401c -5.52  -3.36
iter:  17 16:13:53  -185.397628c -5.48  -3.46
iter:  18 16:16:49  -185.396307c -5.60  -3.42
iter:  19 16:19:46  -185.396182c -5.74  -3.65
iter:  20 16:22:39  -185.395825c -5.77  -3.61
iter:  21 16:25:36  -185.395563c -6.01  -3.81
iter:  22 16:28:34  -185.396071c -5.95  -3.85
iter:  23 16:31:33  -185.395486c -6.45  -3.97
iter:  24 16:34:29  -185.395695c -6.65  -4.04c
iter:  25 16:37:25  -185.395580c -6.98  -4.12c
iter:  26 16:40:18  -185.395698c -6.99  -4.17c
iter:  27 16:43:09  -185.395634c -7.07  -4.20c
iter:  28 16:45:58  -185.395793c -7.00  -4.29c
iter:  29 16:48:47  -185.395584c -7.21  -4.35c
iter:  30 16:51:41  -185.395755c -7.34  -4.36c
iter:  31 16:54:38  -185.395683c -7.62c -4.50c

Converged after 31 iterations.

Dipole moment: (-27.438616, 2.310791, -0.025117) |e|*Ang

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

Kinetic:       -326.898745
Potential:      +55.320155
External:        +0.000000
XC:             +92.176539
Entropy (-ST):   -3.480886
Local:           -4.253189
--------------------------
Free energy:   -187.136126
Extrapolated:  -185.395683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44580    1.44904
  0   476     -0.41941    1.33777
  0   477     -0.40400    1.26783
  0   478     -0.38347    1.17019

  1   475     -0.37093    1.10872
  1   476     -0.36108    1.05982
  1   477     -0.35054    1.00721
  1   478     -0.33732    0.94119


Fermi level: -0.34910

No gap

Forces in eV/Ang:
  0 Pd   -0.00039    0.04040   -0.01178
  1 Pd    0.02263   -0.03293    0.04377
  2 Pd    0.00207    0.01377    0.04597
  3 Au   -0.01242   -0.03598   -0.12144
  4 Pd   -0.05085   -0.04007   -0.11023
  5 Pd    0.01759    0.08618   -0.10596
  6 Pd    0.00363   -0.02403   -0.17387
  7 Pd    0.02796    0.06235   -0.07494
  8 Pd   -0.00742   -0.03677    0.03138
  9 Pd    0.00622    0.04513    0.11303
 10 Pd   -0.00285   -0.01973   -0.02470
 11 Pd   -0.04271   -0.01168    0.05673
 12 Pd    0.01246   -0.05367   -0.00309
 13 Pd    0.01947   -0.06582   -0.03216
 14 Au   -0.05029   -0.07131    0.23085
 15 Pd    0.03669    0.05816   -0.08856
 16 Pd   -0.00521    0.00179    0.04754
 17 Pd   -0.00690   -0.00885   -0.03675
 18 Pd   -0.03042    0.01321    0.01843
 19 Pd    0.01152    0.02988   -0.04434
 20 Pd    0.03473   -0.01992   -0.13160
 21 Au    0.07511   -0.04913   -0.14922
 22 Pd   -0.04423    0.02738   -0.06520
 23 Pd   -0.02177   -0.02564   -0.04055
 24 Au   -0.07654   -0.00481    0.13615
 25 Au   -0.07130    0.06104    0.20795
 26 Pd    0.04342    0.00644    0.09027
 27 Pd    0.01102    0.00408    0.12661
 28 Pd    0.02202    0.02460   -0.01533
 29 Au    0.04510    0.02767    0.15697
 30 Au   -0.02478   -0.01319    0.17348
 31 Pd   -0.00131    0.08270   -0.00002
 32 Pd    0.00300   -0.00441    0.07650
 33 Pd   -0.01540   -0.02550    0.03073
 34 Pd    0.00280   -0.00350    0.04908
 35 Pd    0.01547   -0.02427    0.01658
 36 Pd   -0.00194    0.07992   -0.13801
 37 Pd   -0.00426   -0.00286   -0.00926
 38 Pd    0.04618    0.04573   -0.10720
 39 Pd   -0.02639   -0.05713    0.00753
 40 Pd   -0.02462   -0.05185    0.01330
 41 Au    0.01409    0.04236    0.00929
 42 Pd    0.03557   -0.10683    0.06724
 43 Pd    0.01837    0.03174    0.03936
 44 Au    0.05122   -0.02002    0.14920
 45 Pd   -0.01986    0.00357   -0.08561
 46 Pd   -0.00774   -0.02964   -0.04444
 47 Pd   -0.04111    0.02051   -0.00383
 48 Au    0.03183   -0.00056   -0.19958
 49 Pd   -0.00397    0.00577    0.00669
 50 Au    0.00517    0.01108   -0.13554
 51 Pd    0.00060    0.02029    0.03347
 52 Pd   -0.06530    0.03194   -0.05750
 53 Pd   -0.06731   -0.03019   -0.11009
 54 Pd    0.07531    0.01177   -0.06209
 55 Pd    0.04773   -0.06547   -0.17383
 56 Pd    0.00690   -0.00773    0.07258
 57 Au   -0.04352    0.02299   -0.02305
 58 Pd   -0.01256   -0.06434    0.05329
 59 Au    0.10282    0.03683    0.06838
 60 Au    0.01836   -0.00972    0.18989
 61 Pd   -0.04027    0.00865   -0.00428
 62 Pd   -0.05355    0.03151    0.04541
 63 Pd    0.00213    0.02898   -0.00980

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703910    0.006805   10.014197    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117271    2.441441   10.011103    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532416   -0.013331   10.016830    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958011    2.454653    9.940097    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371378    3.257916   12.327596    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960629    0.817644   12.326459    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529394    3.280709   12.321479    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124128    0.835337   12.299756    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552582    1.661242   14.604721    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948689    4.069561   14.605700    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370118    1.651014   14.616560    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793997    4.060201   14.634306    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215358    4.900927   16.956016    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803012    2.436345   16.937666    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.395704    4.892105   17.044274    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970504    2.447458   16.933416    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544745    4.926166   10.012083    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955147    7.370502   10.006843    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358393    4.922836    9.993590    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791513    7.399019    9.989221    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.238245    8.206907   12.290567    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.798480    5.730594   12.300117    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.361683    8.212603   12.262576    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.925266    5.727590   12.302215    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.359262    6.530675   14.640755    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.826278    9.023215   14.603985    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.238747    6.547094   14.634523    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.649395    9.020613   14.606251    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391531    0.021570   16.953470    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.648627    7.356078   17.021319    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.562284    0.026025   17.042263    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.799422    7.362334   16.982522    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385427   -0.014683   10.019978    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801215    2.440200   10.007129    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863428    0.000458   10.021700    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285279    2.430428   10.008046    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713745    3.263298   12.309189    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283422    0.828906   12.299171    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220257    3.241139   12.313375    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793996    0.822730   12.308665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200483    1.649421   14.627321    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.636263    4.094900   14.634652    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711150    1.660099   14.614235    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131118    4.092934   14.612448    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.518928    4.912418   17.016990    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114540    2.469630   16.940120    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704386    4.905515   16.951040    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270612    2.464271   16.955052    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.209432    4.906034    9.908063    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635551    7.401511   10.005267    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.725079    4.915689    9.935146    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126867    7.387247   10.014262    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530642    8.185960   12.278035    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129524    5.736984   12.321983    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052805    8.190293   12.299314    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.660421    5.752370   12.322000    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063300    6.546765   14.617517    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.443161    9.014701   14.628939    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.514568    6.526160   14.612494    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.936619    9.028308   14.616632    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.680316    0.018655   17.064449    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.936828    7.378949   16.978268    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844290    0.013666   16.975249    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.126507    7.376901   16.958690    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:58:56  -188.278753  -2.30
iter:   2 17:01:54  -202.092440  -1.86  -2.10
iter:   3 17:04:52  -186.419165  -2.35  -1.76
iter:   4 17:07:49  -185.545660  -2.99  -2.41
iter:   5 17:10:46  -185.482955  -3.74  -2.84
iter:   6 17:13:42  -185.468422c -3.94  -3.00
iter:   7 17:16:42  -185.458168c -4.75  -3.08
iter:   8 17:19:40  -185.454978c -4.68  -3.25
iter:   9 17:22:38  -185.451973c -4.99  -3.33
iter:  10 17:25:36  -185.453518c -5.62  -3.50
iter:  11 17:28:32  -185.451425c -5.75  -3.45
iter:  12 17:31:30  -185.451449c -5.72  -3.61
iter:  13 17:34:28  -185.451199c -5.56  -3.72
iter:  14 17:37:27  -185.451050c -6.28  -3.80
iter:  15 17:40:27  -185.450998c -6.51  -3.92
iter:  16 17:43:25  -185.451386c -6.46  -3.88
iter:  17 17:46:22  -185.450793c -6.41  -3.96
iter:  18 17:49:19  -185.450728c -6.52  -4.00c
iter:  19 17:52:18  -185.450686c -6.87  -4.19c
iter:  20 17:55:16  -185.450705c -6.78  -4.28c
iter:  21 17:58:15  -185.450649c -7.28  -4.46c
iter:  22 18:01:14  -185.450832c -7.07  -4.44c
iter:  23 18:04:12  -185.450678c -7.67c -4.44c

Converged after 23 iterations.

Dipole moment: (-27.033572, 2.035407, -0.030581) |e|*Ang

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

Kinetic:       -331.173215
Potential:      +58.807496
External:        +0.000000
XC:             +92.947651
Entropy (-ST):   -3.483862
Local:           -4.290680
--------------------------
Free energy:   -187.192609
Extrapolated:  -185.450678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45188    1.45228
  0   476     -0.42549    1.34136
  0   477     -0.40989    1.27070
  0   478     -0.38904    1.17165

  1   475     -0.37634    1.10943
  1   476     -0.36696    1.06291
  1   477     -0.35578    1.00706
  1   478     -0.34298    0.94313


Fermi level: -0.35436

No gap

Forces in eV/Ang:
  0 Pd   -0.00522    0.02070   -0.06197
  1 Pd    0.01480    0.00408   -0.04831
  2 Pd    0.01297    0.02625   -0.03256
  3 Au    0.00099   -0.01573   -0.11735
  4 Pd   -0.02154    0.01307   -0.06686
  5 Pd   -0.00343    0.03423   -0.04173
  6 Pd    0.02845   -0.00950   -0.06694
  7 Pd    0.00836   -0.01521    0.04818
  8 Pd   -0.00138   -0.05064    0.01431
  9 Pd    0.00842    0.04375    0.06793
 10 Pd   -0.01458   -0.01162   -0.04401
 11 Pd   -0.04524    0.06023   -0.00284
 12 Pd   -0.01772   -0.00650    0.02013
 13 Pd    0.00119   -0.02043    0.01107
 14 Au    0.00009    0.00534    0.14453
 15 Pd    0.00364    0.01326   -0.03772
 16 Pd   -0.01269   -0.01228   -0.02757
 17 Pd   -0.00118    0.00008   -0.06677
 18 Pd    0.00428   -0.00266   -0.01641
 19 Pd    0.00136   -0.00744   -0.06654
 20 Pd   -0.02323   -0.01082    0.06593
 21 Au    0.02811   -0.00467    0.01151
 22 Pd    0.01691   -0.03175    0.07801
 23 Pd    0.04432    0.01082    0.04804
 24 Au    0.03808   -0.01141    0.01844
 25 Au   -0.01853   -0.01920    0.08082
 26 Pd   -0.02572    0.03663    0.00766
 27 Pd   -0.06622   -0.01068    0.08480
 28 Pd   -0.01911    0.00386    0.01957
 29 Au    0.01065    0.02456    0.10375
 30 Au   -0.00769   -0.00222    0.10880
 31 Pd   -0.01103    0.03030    0.00533
 32 Pd   -0.00553    0.01567   -0.00025
 33 Pd   -0.01231    0.00071   -0.00220
 34 Pd    0.00690    0.00501   -0.01682
 35 Pd    0.00796    0.01148   -0.04054
 36 Pd   -0.01396    0.05749   -0.03582
 37 Pd    0.00349    0.00415    0.05744
 38 Pd    0.00814    0.06280   -0.04790
 39 Pd    0.00219   -0.00186    0.03271
 40 Pd    0.02213   -0.02335   -0.02678
 41 Au    0.00487   -0.03049   -0.07512
 42 Pd   -0.00453   -0.03695    0.03069
 43 Pd    0.01887   -0.00406   -0.00426
 44 Au    0.02480   -0.00089    0.10497
 45 Pd   -0.00471   -0.01589   -0.04116
 46 Pd    0.00604   -0.00672   -0.00065
 47 Pd   -0.01324   -0.01141    0.00111
 48 Au    0.01509   -0.00125   -0.14509
 49 Pd    0.00648   -0.02941   -0.05385
 50 Au   -0.01122    0.00245   -0.13333
 51 Pd   -0.00684   -0.00710   -0.04870
 52 Pd    0.00404    0.00428    0.07834
 53 Pd   -0.05346   -0.02472   -0.05206
 54 Pd    0.00163   -0.00524    0.03737
 55 Pd   -0.00120   -0.05050   -0.11778
 56 Pd   -0.02512    0.02030    0.03064
 57 Au    0.07332   -0.03013   -0.01133
 58 Pd    0.00104    0.01987    0.03366
 59 Au    0.02412   -0.02116    0.05905
 60 Au   -0.00948   -0.00666    0.12687
 61 Pd   -0.01304    0.01203    0.00357
 62 Pd   -0.00013   -0.00652    0.02148
 63 Pd    0.00559    0.01472   -0.00025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703298    0.012631   10.005957    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120084    2.438606   10.007066    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533575   -0.010353   10.016010    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.957535    2.450292    9.909263    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.365060    3.255806   12.313755    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961152    0.826569   12.316509    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532614    3.278699   12.304003    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127047    0.837829   12.301631    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553623    1.654702   14.604728    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949030    4.075044   14.617696    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366866    1.649935   14.606601    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784901    4.064485   14.636502    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213272    4.895805   16.959639    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804927    2.427652   16.936319    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.395736    4.886904   17.088387    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974192    2.450870   16.921547    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543184    4.925787   10.011507    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954232    7.369916    9.995833    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.355328    4.924027    9.991115    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791670    7.402565    9.975718    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.239159    8.206302   12.291466    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.806450    5.727264   12.293090    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360338    8.211633   12.264833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.926928    5.727312   12.305920    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.359398    6.525945   14.650576    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.823986    9.024621   14.622008    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.239734    6.552251   14.639860    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641727    9.020435   14.621505    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391363    0.025943   16.956140    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.654146    7.359086   17.053027    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.562785    0.028323   17.078084    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798090    7.369471   16.987311    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385721   -0.014309   10.025859    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799277    2.437030   10.009059    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864445    0.001124   10.024031    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287411    2.427747   10.003593    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712947    3.274042   12.296558    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283754    0.830625   12.305342    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.224248    3.248408   12.300802    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792883    0.820324   12.312989    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200975    1.644906   14.623038    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.637969    4.092057   14.623710    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713160    1.652358   14.619540    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.136080    4.093407   14.610934    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.522433    4.911093   17.047996    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.112120    2.468883   16.928690    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.705224    4.902010   16.949008    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.265139    2.464306   16.955615    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.212497    4.904736    9.865499    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636602    7.400924    9.997990    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.726426    4.916679    9.900621    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126572    7.388953   10.010093    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527187    8.187394   12.282607    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119379    5.732234   12.309713    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056493    8.189904   12.300059    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.665710    5.744003   12.296821    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061125    6.548747   14.623461    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.448937    9.011668   14.625584    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.511031    6.522973   14.617408    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.942206    9.028958   14.626619    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.676968    0.019516   17.106525    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.930327    7.382025   16.982068    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.839323    0.015782   16.983646    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128136    7.381047   16.959228    ( 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 18:08:32  -186.912079  -2.34
iter:   2 18:11:31  -190.737591  -2.27  -2.23
iter:   3 18:14:31  -186.250690  -2.60  -2.00
iter:   4 18:17:30  -185.539322  -3.58  -2.45
iter:   5 18:20:28  -185.514295  -3.98  -2.94
iter:   6 18:23:27  -185.500900c -4.37  -3.02
iter:   7 18:26:27  -185.496950c -4.67  -3.16
iter:   8 18:29:27  -185.492742c -4.75  -3.28
iter:   9 18:32:26  -185.491951c -5.32  -3.41
iter:  10 18:35:24  -185.493234c -5.68  -3.46
iter:  11 18:38:25  -185.491019c -5.61  -3.45
iter:  12 18:41:24  -185.491071c -5.65  -3.62
iter:  13 18:44:25  -185.490745c -5.75  -3.78
iter:  14 18:47:24  -185.490723c -6.26  -3.91
iter:  15 18:50:21  -185.490524c -6.46  -3.99
iter:  16 18:53:02  -185.490983c -6.44  -3.97
iter:  17 18:55:44  -185.490129c -6.32  -3.94
iter:  18 18:58:27  -185.490200c -6.80  -4.20c
iter:  19 19:01:12  -185.490125c -7.10  -4.34c
iter:  20 19:03:59  -185.490169c -7.01  -4.42c
iter:  21 19:06:46  -185.490120c -7.38  -4.54c
iter:  22 19:09:32  -185.490255c -7.38  -4.55c
iter:  23 19:12:18  -185.490156c -7.76c -4.52c

Converged after 23 iterations.

Dipole moment: (-28.043075, 1.076884, -0.034968) |e|*Ang

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

Kinetic:       -338.823110
Potential:      +65.087196
External:        +0.000000
XC:             +94.295403
Entropy (-ST):   -3.475725
Local:           -4.311783
--------------------------
Free energy:   -187.228019
Extrapolated:  -185.490156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45834    1.45437
  0   476     -0.43248    1.34597
  0   477     -0.41537    1.26857
  0   478     -0.39654    1.17924

  1   475     -0.38192    1.10767
  1   476     -0.37136    1.05524
  1   477     -0.36177    1.00734
  1   478     -0.34850    0.94106


Fermi level: -0.36030

No gap

Forces in eV/Ang:
  0 Pd   -0.00030   -0.01737   -0.00111
  1 Pd   -0.00539    0.02486   -0.06813
  2 Pd    0.00336   -0.00132   -0.03259
  3 Au    0.01016    0.01718   -0.07375
  4 Pd    0.00369    0.05132   -0.00822
  5 Pd   -0.02151   -0.03727    0.00717
  6 Pd    0.03130    0.00967    0.03635
  7 Pd   -0.02990   -0.04447    0.05901
  8 Pd    0.00576   -0.01683   -0.00389
  9 Pd   -0.00948    0.01106    0.01020
 10 Pd    0.00658   -0.01321   -0.02333
 11 Pd    0.00088    0.03031   -0.00676
 12 Pd   -0.00819    0.03564   -0.02150
 13 Pd   -0.01922    0.03630   -0.00962
 14 Au    0.02587    0.05652    0.03085
 15 Pd   -0.02006   -0.01635    0.00413
 16 Pd    0.00268   -0.00849   -0.05037
 17 Pd    0.00197    0.01281    0.00193
 18 Pd    0.02819   -0.00687   -0.02111
 19 Pd   -0.00033   -0.02427   -0.00440
 20 Pd   -0.02373   -0.00241    0.08411
 21 Au    0.01249    0.02131    0.00608
 22 Pd    0.04085   -0.03388    0.05470
 23 Pd    0.02676    0.02882    0.04244
 24 Au    0.05132   -0.00434    0.01598
 25 Au   -0.01133   -0.02667    0.03794
 26 Pd    0.00470   -0.01356   -0.00988
 27 Pd   -0.01354   -0.00454    0.04078
 28 Pd   -0.02741   -0.02343   -0.00430
 29 Au   -0.02909   -0.00543    0.02276
 30 Au   -0.01496    0.00195    0.03604
 31 Pd   -0.00719   -0.01596    0.03000
 32 Pd   -0.00290    0.00883   -0.02759
 33 Pd    0.00377    0.02282   -0.02561
 34 Pd    0.00984    0.00140   -0.00277
 35 Pd    0.00024    0.03090   -0.04596
 36 Pd    0.01718   -0.02317   -0.00291
 37 Pd    0.02496    0.01034    0.02461
 38 Pd   -0.03894    0.03141   -0.01818
 39 Pd    0.02619    0.03967    0.00659
 40 Pd    0.00894    0.03757   -0.01481
 41 Au   -0.02606   -0.00499   -0.03981
 42 Pd   -0.01649    0.01859    0.00445
 43 Pd    0.01966   -0.01338   -0.02314
 44 Au   -0.00748    0.01314    0.02054
 45 Pd    0.01334   -0.02096    0.00099
 46 Pd   -0.00164    0.01544   -0.01570
 47 Pd    0.01090   -0.02064   -0.02414
 48 Au   -0.02572    0.00275   -0.05590
 49 Pd   -0.00245   -0.01970   -0.04164
 50 Au   -0.01014   -0.01594   -0.10003
 51 Pd   -0.00011   -0.01338   -0.04038
 52 Pd    0.05483   -0.04109    0.04416
 53 Pd    0.01339    0.00360    0.00183
 54 Pd   -0.06849   -0.01309    0.06228
 55 Pd   -0.04855    0.01226   -0.03191
 56 Pd   -0.06102    0.00480   -0.01085
 57 Au    0.01085   -0.00922    0.05070
 58 Pd    0.01073    0.01083    0.02216
 59 Au    0.01967   -0.04266    0.06559
 60 Au   -0.01178   -0.00178    0.04185
 61 Pd    0.02374   -0.00697    0.01868
 62 Pd    0.03267   -0.02620   -0.00463
 63 Pd   -0.00438   -0.01005    0.00896

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703164    0.012826   10.004165    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120469    2.439968    9.998810    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534116   -0.009889   10.013258    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958414    2.450599    9.888487    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362724    3.260506   12.307159    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958980    0.825818   12.312808    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537186    3.279011   12.300608    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124581    0.834634   12.307264    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554721    1.650771   14.604310    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947775    4.078147   14.623796    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366789    1.647795   14.600400    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781942    4.068090   14.637606    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212121    4.897600   16.957646    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803517    2.428284   16.933595    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.398246    4.890704   17.110115    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.973629    2.450741   16.916825    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543199    4.924946   10.006406    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954027    7.371186    9.993007    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.357066    4.923941    9.988179    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791849    7.401629    9.970892    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.237789    8.205737   12.298416    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.811792    5.727957   12.288011    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363796    8.208303   12.269279    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.929314    5.730162   12.310753    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.363602    6.523696   14.658508    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.820913    9.023400   14.635460    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.242330    6.551568   14.642108    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639082    9.020182   14.632641    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.388712    0.025009   16.955798    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.653088    7.359322   17.068571    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.560859    0.029374   17.097192    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796929    7.370820   16.993040    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385694   -0.013579   10.026040    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799089    2.438224   10.007126    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865978    0.001363   10.026025    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288342    2.429874    9.997335    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.715268    3.275033   12.289686    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286960    0.832505   12.309117    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221371    3.254308   12.292882    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795308    0.823565   12.314730    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201210    1.647776   14.620415    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.635370    4.091933   14.616537    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712607    1.650895   14.622508    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140419    4.092539   14.608107    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.523008    4.911937   17.062786    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.112660    2.466410   16.923902    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.705031    4.902268   16.945369    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.263997    2.462349   16.952601    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.210488    4.904586    9.841709    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636444    7.399152    9.991376    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.726112    4.915126    9.875153    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126664    7.388496   10.005234    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531637    8.183052   12.286764    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117451    5.730997   12.304610    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050351    8.188408   12.306217    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.662445    5.742604   12.282953    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053190    6.549414   14.624794    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.449654    9.010566   14.630761    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.510710    6.521312   14.622185    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.948101    9.024981   14.638616    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.674662    0.019686   17.128695    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.930439    7.382160   16.985893    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.840594    0.014001   16.986631    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128100    7.381492   16.960457    ( 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 19:16:21  -185.862161  -2.84
iter:   2 19:19:08  -186.184033  -2.97  -2.52
iter:   3 19:21:51  -185.933164c -3.24  -2.46
iter:   4 19:24:35  -185.519549  -4.00  -2.49
iter:   5 19:27:20  -185.513524c -4.80  -3.19
iter:   6 19:30:04  -185.509204c -4.78  -3.28
iter:   7 19:32:49  -185.507639c -5.08  -3.42
iter:   8 19:35:35  -185.507044c -5.65  -3.59
iter:   9 19:38:18  -185.506700c -5.96  -3.64
iter:  10 19:41:03  -185.507265c -5.65  -3.74
iter:  11 19:43:48  -185.506803c -6.10  -3.85
iter:  12 19:46:34  -185.506680c -6.48  -3.88
iter:  13 19:49:20  -185.506585c -6.81  -4.05c
iter:  14 19:52:06  -185.506289c -6.63  -4.09c
iter:  15 19:54:51  -185.506258c -6.80  -4.22c
iter:  16 19:57:36  -185.506197c -7.07  -4.30c
iter:  17 20:00:22  -185.506055c -7.20  -4.37c
iter:  18 20:03:07  -185.506152c -7.38  -4.39c
iter:  19 20:05:52  -185.506151c -7.61c -4.49c

Converged after 19 iterations.

Dipole moment: (-27.655959, 0.937721, -0.033558) |e|*Ang

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

Kinetic:       -344.298684
Potential:      +69.685801
External:        +0.000000
XC:             +95.163426
Entropy (-ST):   -3.468310
Local:           -4.322539
--------------------------
Free energy:   -187.240306
Extrapolated:  -185.506151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46200    1.45594
  0   476     -0.43587    1.34653
  0   477     -0.41817    1.26641
  0   478     -0.40079    1.18400

  1   475     -0.38462    1.10488
  1   476     -0.37376    1.05091
  1   477     -0.36516    1.00793
  1   478     -0.35111    0.93778


Fermi level: -0.36357

No gap

Forces in eV/Ang:
  0 Pd    0.00470   -0.02190    0.02273
  1 Pd    0.00266    0.00638   -0.02948
  2 Pd   -0.00620   -0.00940   -0.00710
  3 Au    0.00455    0.01495   -0.01089
  4 Pd   -0.00890    0.03007    0.00882
  5 Pd   -0.01389   -0.02319    0.00163
  6 Pd    0.02526   -0.00479    0.02071
  7 Pd   -0.01377   -0.03099    0.02419
  8 Pd    0.00416   -0.01094   -0.00680
  9 Pd    0.00766   -0.00228    0.00436
 10 Pd    0.00479    0.01132   -0.01837
 11 Pd   -0.00971    0.01154   -0.01196
 12 Pd    0.00856    0.02234   -0.02498
 13 Pd   -0.02391    0.03749   -0.01540
 14 Au    0.00985    0.02615   -0.02484
 15 Pd   -0.01066   -0.00532    0.00958
 16 Pd    0.01465    0.00154   -0.02329
 17 Pd    0.00636    0.00774    0.02152
 18 Pd    0.00884    0.00241   -0.01970
 19 Pd   -0.00115   -0.00770    0.01202
 20 Pd   -0.02412    0.01453    0.05420
 21 Au   -0.01481    0.02368    0.01785
 22 Pd    0.03188   -0.01843    0.04464
 23 Pd    0.02179    0.01578    0.01592
 24 Au    0.04073   -0.02587   -0.00774
 25 Au    0.02179   -0.01015    0.01758
 26 Pd   -0.00314   -0.00492   -0.00926
 27 Pd   -0.01860   -0.00040    0.02259
 28 Pd   -0.01950   -0.01101    0.00499
 29 Au   -0.02814   -0.01352   -0.01698
 30 Au   -0.01284    0.00185   -0.00557
 31 Pd    0.00443   -0.01751    0.04357
 32 Pd    0.00473   -0.00263   -0.01424
 33 Pd    0.00514    0.01089   -0.03348
 34 Pd    0.00533   -0.00087    0.00780
 35 Pd   -0.00538    0.01381   -0.02622
 36 Pd    0.02087   -0.01660   -0.01069
 37 Pd    0.01024   -0.00597    0.01592
 38 Pd   -0.02283    0.00949   -0.01887
 39 Pd    0.01839    0.00600   -0.00178
 40 Pd    0.00621    0.01215   -0.01411
 41 Au    0.00354   -0.00562   -0.03034
 42 Pd   -0.01546    0.02823   -0.00209
 43 Pd   -0.00531   -0.00207   -0.01620
 44 Au   -0.01608    0.00022   -0.02565
 45 Pd    0.01021   -0.00167    0.01066
 46 Pd   -0.00400    0.00575   -0.02990
 47 Pd    0.01339    0.00016   -0.02726
 48 Au   -0.02064    0.00542   -0.00894
 49 Pd   -0.00290   -0.00184   -0.01122
 50 Au   -0.00510   -0.00330   -0.02470
 51 Pd   -0.00264   -0.00364   -0.00259
 52 Pd    0.02395   -0.01096    0.04164
 53 Pd    0.00550    0.00810   -0.00216
 54 Pd   -0.02749   -0.00025    0.03080
 55 Pd   -0.01589    0.00517   -0.02998
 56 Pd   -0.02435   -0.00832   -0.02266
 57 Au    0.02400   -0.00405    0.00162
 58 Pd   -0.00594    0.00357    0.01415
 59 Au   -0.02368   -0.00400    0.00869
 60 Au   -0.00032    0.00711    0.00867
 61 Pd    0.02130   -0.01960    0.03973
 62 Pd    0.01535   -0.00673   -0.00411
 63 Pd   -0.01410   -0.02485    0.01159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703768    0.010356   10.006649    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121219    2.440806    9.993202    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533440   -0.010867   10.012117    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.959108    2.452288    9.880378    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360299    3.265349   12.305348    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956742    0.823513   12.310792    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541866    3.278126   12.300458    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122418    0.830308   12.311126    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555459    1.647787   14.603697    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948612    4.079209   14.627354    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367393    1.648561   14.596032    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779330    4.070509   14.636920    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213152    4.900478   16.953686    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800108    2.432810   16.930435    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.399588    4.894406   17.114848    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.972457    2.450704   16.915898    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545141    4.924950   10.002487    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954771    7.372459    9.994772    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358368    4.924400    9.984965    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791881    7.400664    9.970785    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234509    8.207328   12.306068    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.812001    5.730790   12.287428    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368530    8.205230   12.275844    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.932706    5.732740   12.313694    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.369361    6.519543   14.661059    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822238    9.022416   14.643815    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.243020    6.550832   14.642490    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635941    9.020094   14.640127    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385612    0.023538   16.956223    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.649491    7.357892   17.071962    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.558284    0.029695   17.103212    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797225    7.369780   17.000414    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.386361   -0.013787   10.025029    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799550    2.439730   10.002404    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867130    0.001262   10.028149    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288023    2.432044    9.992346    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.718667    3.274019   12.284828    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289112    0.832103   12.312187    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218078    3.257710   12.287000    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.798121    0.824491   12.315039    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201856    1.649497   14.617978    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.635387    4.091625   14.610653    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.710761    1.653069   14.623815    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140983    4.092426   14.605680    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.521601    4.911934   17.064709    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113961    2.465587   16.923133    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704340    4.902770   16.939816    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.265065    2.462122   16.948055    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.207555    4.905298    9.832197    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635960    7.398476    9.988239    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.725361    4.914424    9.863809    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126320    7.388106   10.004034    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535251    8.180869   12.292920    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116870    5.731419   12.301675    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045967    8.188145   12.311267    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.659998    5.742119   12.273208    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047933    6.548361   14.622926    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.452687    9.009991   14.631981    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.509692    6.520658   14.626007    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.947590    9.023861   14.643665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.674293    0.020561   17.137615    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.932927    7.379601   16.992220    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.842395    0.012997   16.987338    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.126173    7.378539   16.962227    ( 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 20:09:54  -185.784390  -3.13
iter:   2 20:12:42  -187.827454  -2.83  -2.59
iter:   3 20:15:27  -185.570136  -3.22  -2.17
iter:   4 20:18:09  -185.519944  -4.17  -2.99
iter:   5 20:20:47  -185.517319c -4.88  -3.39
iter:   6 20:23:28  -185.515272c -5.18  -3.44
iter:   7 20:26:10  -185.514567c -5.37  -3.58
iter:   8 20:28:35  -185.513986c -5.71  -3.73
iter:   9 20:31:07  -185.514236c -6.14  -3.79
iter:  10 20:33:46  -185.513652c -6.21  -3.84
iter:  11 20:36:10  -185.513686c -6.24  -3.99
iter:  12 20:38:38  -185.513619c -6.56  -4.16c
iter:  13 20:41:09  -185.513643c -6.98  -4.22c
iter:  14 20:43:37  -185.513439c -7.06  -4.29c
iter:  15 20:45:55  -185.513701c -7.02  -4.30c
iter:  16 20:48:16  -185.513411c -7.16  -4.22c
iter:  17 20:50:42  -185.513392c -7.40c -4.58c

Converged after 17 iterations.

Dipole moment: (-27.617557, 1.056360, -0.032368) |e|*Ang

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

Kinetic:       -345.806525
Potential:      +70.907776
External:        +0.000000
XC:             +95.441451
Entropy (-ST):   -3.462989
Local:           -4.324600
--------------------------
Free energy:   -187.244887
Extrapolated:  -185.513392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46409    1.45792
  0   476     -0.43771    1.34767
  0   477     -0.41981    1.26667
  0   478     -0.40339    1.18890

  1   475     -0.38544    1.10110
  1   476     -0.37503    1.04936
  1   477     -0.36680    1.00822
  1   478     -0.35217    0.93517


Fermi level: -0.36515

No gap

Forces in eV/Ang:
  0 Pd    0.00037   -0.00970    0.02658
  1 Pd    0.00538   -0.00512   -0.00167
  2 Pd   -0.00181   -0.00544    0.00506
  3 Au    0.00375   -0.00276    0.01507
  4 Pd    0.00548   -0.00359   -0.00063
  5 Pd    0.00958   -0.00901   -0.00084
  6 Pd    0.00078   -0.00331    0.00632
  7 Pd   -0.00195    0.00257    0.00205
  8 Pd    0.00034    0.01040   -0.00294
  9 Pd   -0.00613   -0.01185   -0.00838
 10 Pd    0.00172   -0.00280   -0.00442
 11 Pd    0.01906   -0.01769   -0.02006
 12 Pd    0.00836   -0.00208   -0.01560
 13 Pd   -0.00952    0.01109   -0.01500
 14 Au   -0.00524    0.00198   -0.02282
 15 Pd   -0.00238   -0.00402    0.01343
 16 Pd    0.00610    0.00812   -0.00081
 17 Pd    0.00276    0.00588    0.02804
 18 Pd    0.00146    0.00629   -0.01201
 19 Pd    0.00371   -0.00032    0.01285
 20 Pd    0.00426    0.00594    0.01056
 21 Au   -0.00041   -0.00088   -0.00165
 22 Pd    0.00362    0.00482    0.03313
 23 Pd   -0.00846   -0.00053    0.00039
 24 Au   -0.00609    0.02482    0.01394
 25 Au   -0.01680   -0.00215    0.02206
 26 Pd   -0.00178   -0.00667   -0.01437
 27 Pd    0.02096    0.00713    0.00229
 28 Pd   -0.00006   -0.00431   -0.00214
 29 Au   -0.00696   -0.00120   -0.01411
 30 Au   -0.00288    0.00186   -0.00245
 31 Pd    0.00051   -0.00680    0.03814
 32 Pd    0.00327   -0.00250    0.00141
 33 Pd   -0.00184   -0.00093   -0.02132
 34 Pd    0.00396   -0.00338    0.01443
 35 Pd   -0.00183   -0.00110   -0.00728
 36 Pd    0.01124   -0.01315   -0.01599
 37 Pd    0.00019    0.00381   -0.00812
 38 Pd   -0.00683   -0.00693   -0.01243
 39 Pd   -0.00452    0.00234   -0.01988
 40 Pd   -0.00747    0.01316   -0.00299
 41 Au   -0.00883   -0.00185   -0.03937
 42 Pd    0.00425    0.00554   -0.00831
 43 Pd   -0.00191   -0.00657   -0.02025
 44 Au   -0.00525   -0.00446   -0.02621
 45 Pd    0.00608    0.00399    0.01523
 46 Pd   -0.00640    0.00042   -0.01819
 47 Pd   -0.00075    0.00648   -0.01607
 48 Au   -0.00734    0.00784    0.00420
 49 Pd   -0.00454    0.00836    0.00649
 50 Au    0.00105    0.00136   -0.00079
 51 Pd   -0.00038    0.00244    0.02060
 52 Pd   -0.00174   -0.00101    0.00227
 53 Pd    0.01124    0.00332   -0.00290
 54 Pd   -0.00397    0.01014   -0.00081
 55 Pd   -0.00566    0.00136   -0.00766
 56 Pd    0.00707    0.00593   -0.02715
 57 Au   -0.02271    0.00110    0.01250
 58 Pd    0.00531   -0.00026    0.00725
 59 Au    0.01530   -0.01315    0.01312
 60 Au   -0.00269    0.00025   -0.00950
 61 Pd    0.01121   -0.00938    0.02178
 62 Pd   -0.00534    0.00600   -0.00271
 63 Pd   -0.01673   -0.00786    0.00567

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    72.212    72.212   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    296.214   296.214   1.1% |
Hamiltonian:                                41.242     0.146   0.0% |
 Atomic:                                    13.661    11.877   0.0% |
  XC Correction:                             1.784     1.784   0.0% |
 Calculate atomic Hamiltonians:             20.921    20.921   0.1% |
 Communicate:                                0.039     0.039   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 6.395     6.395   0.0% |
LCAO initialization:                       257.168     0.389   0.0% |
 LCAO eigensolver:                          11.742     0.006   0.0% |
  Calculate projections:                     0.146     0.146   0.0% |
  DenseAtomicCorrection:                     0.165     0.165   0.0% |
  Distribute overlap matrix:                 0.029     0.029   0.0% |
  Orbital Layouts:                           2.467     2.467   0.0% |
  Potential matrix:                          8.787     8.787   0.0% |
  Sum over cells:                            0.142     0.142   0.0% |
 LCAO to grid:                             242.709   242.709   0.9% |
 Set positions (LCAO WFS):                   2.328     0.511   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.354     1.354   0.0% |
  ST tci:                                    0.377     0.377   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                1.268     1.268   0.0% |
Redistribute:                                0.086     0.086   0.0% |
SCF-cycle:                               25532.317  2395.281   9.1% |---|
 Davidson:                               20546.928  4225.755  16.1% |-----|
  Apply H:                                1630.115  1591.872   6.1% |-|
   HMM T:                                   38.243    38.243   0.1% |
  Subspace diag:                          3368.114     0.054   0.0% |
   calc_h_matrix:                         2374.714   685.790   2.6% ||
    Apply H:                              1688.925  1644.031   6.3% |--|
     HMM T:                                 44.894    44.894   0.2% |
   diagonalize:                             66.075    66.075   0.3% |
   rotate_psi:                             927.271   927.271   3.5% ||
  calc. matrices:                         7113.167  3942.449  15.0% |-----|
   Apply H:                               3170.718  3097.071  11.8% |----|
    HMM T:                                  73.647    73.647   0.3% |
  diagonalize:                            2513.941  2513.941   9.6% |---|
  rotate_psi:                             1695.835  1695.835   6.4% |--|
 Density:                                 1645.420     0.011   0.0% |
  Atomic density matrices:                   4.050     4.050   0.0% |
  Mix:                                     653.645   653.645   2.5% ||
  Multipole moments:                         0.160     0.160   0.0% |
  Pseudo density:                          987.553   987.542   3.8% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              870.568     3.427   0.0% |
  Atomic:                                  191.125   148.097   0.6% |
   XC Correction:                           43.028    43.028   0.2% |
  Calculate atomic Hamiltonians:           517.936   517.936   2.0% ||
  Communicate:                               1.222     1.222   0.0% |
  Poisson:                                   1.984     1.984   0.0% |
  XC 3D grid:                              154.875   154.875   0.6% |
 Orthonormalize:                            74.120     0.004   0.0% |
  calc_s_matrix:                            13.244    13.244   0.1% |
  inverse-cholesky:                          0.854     0.854   0.0% |
  projections:                              40.951    40.951   0.2% |
  rotate_psi_s:                             19.066    19.066   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      99.780    99.780   0.4% |
-------------------------------------------------------------------
Total:                                             26300.289 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:51:26 2023
