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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 13:07:37 2023
Arch:   x86_64
Pid:    70158
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: 252.26 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     Au     Pd               
                 Pd     Au    PAu    APd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Pd     Pd                 
                          Au     Pd     Au     Au           
               Au    PPd    APd    PAu    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    APd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 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 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 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 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 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 Au    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 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 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 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 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 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 13:16:12  -239.242327
iter:   2 13:19:08  -221.888429  -1.32  -1.20
iter:   3 13:22:01  -207.121253  -1.30  -1.27
iter:   4 13:24:59  -201.731743  -0.72  -1.37
iter:   5 13:27:51  -198.148022  -1.48  -1.64
iter:   6 13:30:40  -189.063713  -2.05  -1.72
iter:   7 13:33:39  -186.617825  -2.17  -1.84
iter:   8 13:36:32  -185.982002  -2.38  -1.93
iter:   9 13:39:17  -185.625208  -2.57  -2.03
iter:  10 13:42:21  -185.420796  -2.86  -2.11
iter:  11 13:45:14  -185.468495c -3.16  -2.19
iter:  12 13:48:05  -184.944101  -2.87  -2.23
iter:  13 13:51:05  -184.786788  -3.04  -2.40
iter:  14 13:54:00  -184.763895c -3.65  -2.56
iter:  15 13:56:57  -184.717618c -3.83  -2.65
iter:  16 14:00:02  -184.704393c -3.87  -2.74
iter:  17 14:03:00  -184.715630c -4.02  -2.87
iter:  18 14:06:02  -184.684703c -4.54  -2.85
iter:  19 14:08:56  -184.682805c -4.79  -3.06
iter:  20 14:11:49  -184.680975c -4.94  -3.13
iter:  21 14:14:52  -184.680358c -5.19  -3.22
iter:  22 14:17:45  -184.678376c -5.21  -3.28
iter:  23 14:20:34  -184.679659c -5.46  -3.40
iter:  24 14:23:39  -184.678461c -5.44  -3.41
iter:  25 14:26:29  -184.677401c -5.74  -3.50
iter:  26 14:29:35  -184.677194c -5.77  -3.60
iter:  27 14:32:31  -184.677212c -6.15  -3.67
iter:  28 14:35:25  -184.677005c -6.45  -3.69
iter:  29 14:38:25  -184.677285c -6.37  -3.74
iter:  30 14:41:15  -184.677214c -6.26  -3.75
iter:  31 14:44:20  -184.677260c -6.51  -3.79
iter:  32 14:47:14  -184.677172c -6.56  -3.83
iter:  33 14:50:05  -184.677279c -6.73  -3.96
iter:  34 14:52:49  -184.677186c -6.87  -3.98
iter:  35 14:55:37  -184.677182c -7.18  -4.08c
iter:  36 14:58:23  -184.677131c -6.97  -4.17c
iter:  37 15:01:09  -184.677150c -7.04  -4.17c
iter:  38 15:03:59  -184.677045c -7.20  -4.27c
iter:  39 15:06:55  -184.677034c -7.49c -4.43c

Converged after 39 iterations.

Dipole moment: (-28.704930, 1.470614, -0.003402) |e|*Ang

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

Kinetic:       -308.708428
Potential:      +40.650792
External:        +0.000000
XC:             +89.360543
Entropy (-ST):   -3.460242
Local:           -4.249820
--------------------------
Free energy:   -186.407154
Extrapolated:  -184.677034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43742    1.43164
  0   476     -0.42946    1.39870
  0   477     -0.41600    1.34064
  0   478     -0.39393    1.23972

  1   475     -0.37792    1.16294
  1   476     -0.35836    1.06649
  1   477     -0.34326    0.99112
  1   478     -0.32535    0.90190


Fermi level: -0.34504

No gap

Forces in eV/Ang:
  0 Pd   -0.11101    0.00623    0.06353
  1 Pd    0.01159    0.02161    0.06836
  2 Au   -0.20468    0.14385   -0.64498
  3 Pd    0.00522    0.20559    0.05160
  4 Pd    0.06598   -0.09873    0.05413
  5 Pd    0.01605    0.47551    0.37682
  6 Pd   -0.04449   -0.12826    0.07245
  7 Pd   -0.12249    0.26343   -0.08399
  8 Pd    0.28401    0.16880   -0.08668
  9 Pd   -0.00495   -0.24834   -0.23625
 10 Pd   -0.16010    0.00259   -0.05844
 11 Pd    0.04564    0.04587   -0.24585
 12 Pd    0.18388   -0.09040   -0.04425
 13 Pd   -0.00749   -0.07730    0.01154
 14 Au    0.10423   -0.17774    0.44313
 15 Pd   -0.01240   -0.24908   -0.06324
 16 Pd    0.05183   -0.07025   -0.03515
 17 Pd    0.07210    0.05312   -0.16099
 18 Pd    0.08623   -0.04737    0.00959
 19 Pd   -0.12437   -0.15738   -0.06764
 20 Au   -0.14145   -0.27523    0.03499
 21 Pd    0.08690   -0.19017    0.06013
 22 Pd   -0.02806    0.06397   -0.12177
 23 Au    0.11983   -0.19904    0.00254
 24 Pd   -0.08034   -0.06721   -0.23587
 25 Au    0.16308   -0.04429   -0.26337
 26 Pd    0.20755   -0.30544   -0.04551
 27 Pd    0.21441    0.09684    0.22899
 28 Pd   -0.04621    0.00018   -0.11268
 29 Pd    0.15865   -0.01342   -0.10189
 30 Pd    0.28564    0.16115    0.09568
 31 Au    0.21068   -0.13299    0.64584
 32 Au    0.18725    0.15585   -0.66607
 33 Pd    0.07579    0.12465    0.10658
 34 Pd    0.12805    0.09406   -0.06299
 35 Pd   -0.08674   -0.12389    0.11652
 36 Pd    0.01809   -0.00883    0.01941
 37 Pd    0.05004    0.07278   -0.26613
 38 Pd   -0.04167    0.08692   -0.10011
 39 Pd    0.04125    0.32073    0.06851
 40 Au   -0.25208    0.03416   -0.00072
 41 Pd   -0.00931    0.29572   -0.06716
 42 Au    0.10279    0.39129   -0.20290
 43 Pd   -0.03952    0.07180   -0.21422
 44 Au   -0.19033   -0.00929    0.42035
 45 Pd    0.08065    0.05890    0.09490
 46 Pd   -0.13618    0.00533   -0.08437
 47 Pd   -0.05998    0.21465    0.17798
 48 Pd   -0.14800   -0.00923    0.07593
 49 Pd   -0.05656   -0.22047   -0.23711
 50 Au    0.00976    0.01170   -0.43784
 51 Pd    0.10966   -0.08325   -0.22475
 52 Au    0.14999    0.15879   -0.01525
 53 Pd   -0.07123   -0.25069    0.20985
 54 Au    0.03118   -0.18455    0.25944
 55 Pd   -0.10405   -0.25163    0.20341
 56 Pd   -0.03424   -0.08333    0.11258
 57 Pd   -0.08616   -0.05348    0.25668
 58 Pd   -0.09660    0.07942    0.09597
 59 Pd   -0.22895   -0.27198   -0.08176
 60 Au   -0.20804    0.09152    0.83096
 61 Pd   -0.21878    0.11959    0.00980
 62 Pd   -0.13637   -0.10266    0.06077
 63 Pd   -0.07696    0.13060   -0.10654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691171    0.000623   10.006353    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122195    2.459533   10.006836    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.519333    0.014385    9.935502    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959087    2.477931   10.005160    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383927    3.266623   12.322245    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960170    0.866675   12.354515    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535351    3.263670   12.324078    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108787    0.845467   12.308433    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.568201    1.655128   14.624997    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958070    4.070786   14.610040    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361319    1.638508   14.627822    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800658    4.100207   14.609080    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233246    4.905705   16.946073    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795345    2.449642   16.951652    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.387752    4.896970   16.994811    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957325    2.432464   16.944174    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544984    4.907719    9.996485    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965775    7.377429    9.983901    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385952    4.910007   10.000959    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.783657    7.356378    9.993236    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.200713    8.163717   12.320332    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804783    5.714851   12.322846    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374524    8.197638   12.304655    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.970548    5.713964   12.317086    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369296    6.546271   14.610078    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.812402    9.005935   14.607328    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.235613    6.522448   14.629115    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.655064    9.020048   14.656564    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372708    0.000018   16.939230    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.649488    7.370774   16.940309    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.568365    0.016115   16.960066    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.817161    7.358817   17.015082    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.396054    0.015585    9.933393    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803673    2.469837   10.010658    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.877548    0.009406    9.993701    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.274833    2.444983   10.011652    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704081    3.275613   12.318773    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288511    0.826402   12.290220    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210691    3.285188   12.306822    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800219    0.851197   12.323683    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.189650    1.641664   14.633593    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632691    4.125193   14.626950    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.712551    1.677378   14.613375    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117084    4.102800   14.612243    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.520767    4.913816   16.992533    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129101    2.463262   16.959988    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688654    4.915277   16.942061    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277510    2.478837   16.968296    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200058    4.913822   10.007593    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627966    7.350069    9.976289    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703248    4.915914    9.956216    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132002    7.363791    9.977525    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.554800    8.207119   12.315307    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113913    5.708799   12.337817    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.055505    8.172785   12.342776    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623217    5.708705   12.337174    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048963    6.544659   14.644923    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462535    9.005016   14.659333    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530140    6.560934   14.643262    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.935670    8.983167   14.625489    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.681468    0.009152   17.033594    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.936687    7.384075   16.951477    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.851105   -0.010266   16.956575    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113340    7.385176   16.939844    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:12:46  -191.684998  -1.47
iter:   2 15:16:01  -186.764739  -1.97  -1.93
iter:   3 15:19:04  -188.086198  -2.44  -2.20
iter:   4 15:22:22  -185.833505  -2.75  -2.05
iter:   5 15:25:31  -185.174615  -3.19  -2.30
iter:   6 15:28:51  -185.086049  -3.36  -2.62
iter:   7 15:31:48  -185.036194c -3.58  -2.71
iter:   8 15:34:56  -185.027706c -3.87  -2.87
iter:   9 15:37:55  -185.023659c -4.46  -2.97
iter:  10 15:41:01  -185.020909c -4.63  -3.03
iter:  11 15:43:57  -185.021858c -4.76  -3.05
iter:  12 15:46:57  -185.011568c -4.82  -3.09
iter:  13 15:50:12  -185.010600c -5.01  -3.26
iter:  14 15:53:15  -185.010983c -5.28  -3.34
iter:  15 15:56:31  -185.011076c -5.52  -3.41
iter:  16 15:59:46  -185.010575c -5.63  -3.44
iter:  17 16:02:52  -185.010898c -5.52  -3.47
iter:  18 16:05:53  -185.009445c -5.81  -3.48
iter:  19 16:09:06  -185.008998c -5.95  -3.64
iter:  20 16:12:08  -185.008890c -5.94  -3.73
iter:  21 16:15:14  -185.009118c -6.00  -3.80
iter:  22 16:18:06  -185.008775c -6.25  -3.82
iter:  23 16:20:59  -185.008851c -6.51  -3.90
iter:  24 16:24:01  -185.008758c -6.67  -3.94
iter:  25 16:26:55  -185.008770c -6.83  -4.00
iter:  26 16:29:51  -185.008786c -6.80  -4.08c
iter:  27 16:32:53  -185.008880c -6.90  -4.14c
iter:  28 16:35:47  -185.008840c -7.16  -4.17c
iter:  29 16:38:42  -185.008896c -7.40c -4.19c

Converged after 29 iterations.

Dipole moment: (-27.634387, -0.097672, -0.005213) |e|*Ang

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

Kinetic:       -325.632831
Potential:      +54.841369
External:        +0.000000
XC:             +91.709323
Entropy (-ST):   -3.465454
Local:           -4.194030
--------------------------
Free energy:   -186.741623
Extrapolated:  -185.008896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44566    1.43794
  0   476     -0.43682    1.40154
  0   477     -0.42116    1.33386
  0   478     -0.39628    1.21914

  1   475     -0.38413    1.16064
  1   476     -0.36762    1.07933
  1   477     -0.35124    0.99759
  1   478     -0.33385    0.91086


Fermi level: -0.35173

No gap

Forces in eV/Ang:
  0 Pd   -0.02897   -0.01483   -0.02747
  1 Pd   -0.02397    0.06203    0.02074
  2 Au    0.03165   -0.01042   -0.19924
  3 Pd    0.01998    0.07258    0.05640
  4 Pd    0.05555   -0.00256   -0.02285
  5 Pd   -0.00866   -0.05808   -0.10814
  6 Pd   -0.04792    0.00954   -0.03926
  7 Pd    0.05668    0.01895   -0.12512
  8 Pd   -0.02898    0.02092    0.04950
  9 Pd   -0.00112   -0.00075    0.10329
 10 Pd    0.03641    0.02872    0.05667
 11 Pd   -0.05460    0.02175    0.00005
 12 Pd    0.05450   -0.06538   -0.02418
 13 Pd   -0.02335   -0.05071   -0.01835
 14 Au   -0.02281   -0.06571    0.12634
 15 Pd    0.01594   -0.04605   -0.02153
 16 Pd    0.02711   -0.00974    0.01949
 17 Pd    0.02300   -0.01071   -0.08847
 18 Pd    0.03507   -0.02363   -0.00360
 19 Pd   -0.05939   -0.07257   -0.04782
 20 Au    0.10783    0.06964   -0.22156
 21 Pd   -0.01279   -0.09528   -0.00861
 22 Pd   -0.00417    0.00667   -0.10952
 23 Au   -0.04050   -0.03317   -0.08408
 24 Pd    0.04789   -0.05002    0.11028
 25 Au   -0.06203    0.04777    0.26574
 26 Pd   -0.01619   -0.01640    0.13053
 27 Pd    0.02573   -0.00612    0.04213
 28 Pd    0.01185    0.03497    0.02184
 29 Pd    0.07383   -0.00408   -0.04017
 30 Pd    0.00589    0.02881    0.00847
 31 Au    0.04905    0.03950    0.19852
 32 Au   -0.01234    0.00470   -0.17839
 33 Pd    0.02920    0.07405    0.03398
 34 Pd    0.01810    0.02801   -0.06610
 35 Pd   -0.01918    0.01297    0.04084
 36 Pd   -0.06349    0.10314   -0.16836
 37 Pd   -0.00810    0.08755    0.00528
 38 Pd    0.05501    0.00233   -0.01950
 39 Pd   -0.05076    0.00105   -0.06216
 40 Au    0.07479    0.01011    0.04047
 41 Pd   -0.01787   -0.01748   -0.02267
 42 Au   -0.06417   -0.08584    0.18755
 43 Pd    0.07936    0.09588    0.03771
 44 Au   -0.01939   -0.02451    0.15024
 45 Pd    0.01747   -0.00700   -0.01186
 46 Pd   -0.03536   -0.00657   -0.04912
 47 Pd   -0.02224    0.06791    0.00928
 48 Pd   -0.03801   -0.00059    0.02178
 49 Pd   -0.02120   -0.02337   -0.03547
 50 Au   -0.02168   -0.01715   -0.19331
 51 Pd    0.05750   -0.02235   -0.02216
 52 Au   -0.07002   -0.01198   -0.10556
 53 Pd   -0.00435   -0.07281   -0.02523
 54 Au   -0.01840    0.07289   -0.13439
 55 Pd    0.05325   -0.13445   -0.08022
 56 Pd    0.02444   -0.02936    0.07319
 57 Pd   -0.03708    0.00756    0.04221
 58 Pd   -0.05124   -0.09932    0.05088
 59 Pd    0.07523    0.08364    0.07810
 60 Au   -0.00043    0.04352    0.22388
 61 Pd   -0.02685   -0.00639   -0.00950
 62 Pd   -0.06917    0.00565    0.05140
 63 Pd   -0.06753    0.03457    0.00040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686257   -0.000924   10.004289    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119719    2.466733   10.010183    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.519690    0.015444    9.903528    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961380    2.489128   10.012197    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391091    3.264822   12.320548    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959458    0.867557   12.348339    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529362    3.262754   12.320846    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113177    0.851616   12.293291    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.569361    1.660040   14.629144    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957870    4.066884   14.617841    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362888    1.641727   14.633196    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795316    4.103320   14.605304    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242106    4.897077   16.942716    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792644    2.442840   16.949798    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386830    4.886962   17.015611    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958898    2.423536   16.940818    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548782    4.905561    9.998102    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969430    7.377060    9.971632    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391160    4.906663   10.000707    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775170    7.345925    9.986903    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.210474    8.167194   12.296343    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804704    5.701379   12.322817    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373630    8.199359   12.290659    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.967908    5.707231   12.307818    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373361    6.539700   14.618658    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.808043    9.010542   14.632695    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.237013    6.515936   14.642864    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.661209    9.020859   14.664750    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373309    0.003892   16.939915    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.660101    7.370116   16.934296    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.573410    0.021782   16.962475    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.825831    7.361145   17.046990    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.397568    0.018502    9.903402    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808071    2.479952   10.016058    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.881521    0.013953    9.985416    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.271376    2.444513   10.017964    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697331    3.286895   12.300434    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288384    0.837212   12.286711    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.216139    3.286783   12.303124    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795234    0.856246   12.317856    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.194054    1.643308   14.638062    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630570    4.127806   14.623408    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.707028    1.673892   14.631017    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125261    4.114517   14.613123    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.515694    4.910959   17.015628    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132275    2.463393   16.960135    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.682645    4.914632   16.935326    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274125    2.489656   16.972060    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.193575    4.913614   10.011171    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624750    7.344091    9.968717    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.700998    4.914195    9.928084    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.140054    7.360037    9.971616    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.549355    8.208235   12.303388    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112335    5.696884   12.338251    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.053947    8.178016   12.331888    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627512    5.689952   12.331421    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051142    6.540127   14.654756    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457106    9.005031   14.667953    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522983    6.551160   14.650371    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.940478    8.988243   14.632877    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.678221    0.015377   17.071156    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.930351    7.385208   16.950576    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.841352   -0.011220   16.963199    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104681    7.391012   16.938250    ( 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 16:43:15  -187.072086  -2.18
iter:   2 16:46:09  -186.542123  -2.33  -2.18
iter:   3 16:49:10  -187.470212  -2.66  -2.28
iter:   4 16:52:04  -185.130757  -3.26  -2.13
iter:   5 16:54:57  -185.095647  -3.99  -2.88
iter:   6 16:57:58  -185.078634c -4.27  -2.97
iter:   7 17:00:54  -185.071099c -4.50  -3.09
iter:   8 17:03:48  -185.068403c -4.57  -3.25
iter:   9 17:06:48  -185.067495c -5.09  -3.36
iter:  10 17:09:42  -185.071235c -5.39  -3.44
iter:  11 17:12:31  -185.066624c -5.37  -3.35
iter:  12 17:15:22  -185.066508c -5.62  -3.59
iter:  13 17:18:24  -185.066292c -5.63  -3.71
iter:  14 17:21:14  -185.066274c -6.12  -3.84
iter:  15 17:24:06  -185.065998c -6.36  -3.96
iter:  16 17:27:07  -185.066608c -6.06  -4.01c
iter:  17 17:30:01  -185.065830c -6.37  -3.85
iter:  18 17:32:54  -185.065850c -6.82  -4.20c
iter:  19 17:35:56  -185.065806c -7.20  -4.34c
iter:  20 17:38:47  -185.065829c -6.98  -4.40c
iter:  21 17:41:38  -185.065814c -7.41c -4.54c

Converged after 21 iterations.

Dipole moment: (-28.448093, -0.723337, -0.007576) |e|*Ang

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

Kinetic:       -329.949248
Potential:      +58.293471
External:        +0.000000
XC:             +92.648861
Entropy (-ST):   -3.466008
Local:           -4.325893
--------------------------
Free energy:   -186.798818
Extrapolated:  -185.065814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44930    1.43154
  0   476     -0.44179    1.40053
  0   477     -0.42573    1.33099
  0   478     -0.39943    1.20933

  1   475     -0.38943    1.16103
  1   476     -0.37349    1.08258
  1   477     -0.35508    0.99072
  1   478     -0.33982    0.91464


Fermi level: -0.35694

No gap

Forces in eV/Ang:
  0 Pd    0.02032   -0.00058   -0.05638
  1 Pd   -0.00308    0.01972   -0.04481
  2 Au    0.03356   -0.00844   -0.12200
  3 Pd    0.01386   -0.01055    0.01822
  4 Pd   -0.01953   -0.00209    0.02733
  5 Pd   -0.00737   -0.10516   -0.12942
  6 Pd   -0.00178    0.00858    0.01744
  7 Pd    0.03044   -0.07084    0.02811
  8 Pd   -0.09228   -0.03619   -0.01409
  9 Pd    0.00410    0.06930    0.09619
 10 Pd    0.04715    0.00600   -0.01621
 11 Pd   -0.03837   -0.01433    0.07751
 12 Pd   -0.05058   -0.01722    0.01950
 13 Pd   -0.00024   -0.00523    0.01078
 14 Au   -0.00687    0.00766    0.06470
 15 Pd    0.00498    0.03011    0.03855
 16 Pd   -0.00630    0.02146   -0.02447
 17 Pd   -0.01132   -0.02849   -0.06557
 18 Pd   -0.00718   -0.00123   -0.04661
 19 Pd   -0.00544   -0.01588   -0.04693
 20 Au   -0.01777    0.04555    0.01586
 21 Pd    0.00615    0.07000    0.02961
 22 Pd    0.04278   -0.00999    0.04954
 23 Au   -0.02226    0.05117    0.03189
 24 Pd    0.02240    0.01339    0.10736
 25 Au   -0.00369   -0.02706    0.05088
 26 Pd   -0.06710    0.12857    0.00322
 27 Pd   -0.07463   -0.03118   -0.09269
 28 Pd    0.00232    0.02446    0.08868
 29 Pd   -0.00713    0.01395    0.03556
 30 Pd   -0.05080   -0.02070    0.04202
 31 Au   -0.00621    0.01193    0.11197
 32 Au   -0.02027   -0.00904   -0.08407
 33 Pd    0.00144   -0.00205   -0.02288
 34 Pd   -0.02953    0.00674   -0.05277
 35 Pd   -0.00190    0.02989   -0.04854
 36 Pd    0.00378   -0.00834    0.00087
 37 Pd   -0.00167    0.00851    0.09693
 38 Pd    0.01779   -0.05041    0.05901
 39 Pd   -0.03094   -0.07215   -0.04257
 40 Au    0.03805   -0.00867   -0.00402
 41 Pd    0.02183   -0.09522   -0.03692
 42 Au    0.01913   -0.02957    0.03671
 43 Pd    0.01373   -0.04302    0.05490
 44 Au    0.01517   -0.00413    0.10119
 45 Pd   -0.00791   -0.00771    0.00503
 46 Pd    0.02402   -0.02803    0.01120
 47 Pd   -0.00279   -0.01398    0.02589
 48 Pd    0.01860    0.01701   -0.03714
 49 Pd    0.01686    0.01432   -0.03229
 50 Au   -0.00480    0.02867   -0.14342
 51 Pd    0.00053   -0.01213   -0.00127
 52 Au   -0.02262   -0.02533    0.02057
 53 Pd   -0.02397    0.05917   -0.08704
 54 Au   -0.00291    0.01572   -0.09875
 55 Pd    0.04780    0.07196   -0.07245
 56 Pd    0.00049    0.02742   -0.08980
 57 Pd    0.04018    0.00701   -0.09582
 58 Pd    0.04473   -0.02111   -0.01719
 59 Pd    0.05305    0.03460    0.03090
 60 Au   -0.00415    0.00831    0.14195
 61 Pd    0.03580   -0.02655   -0.00849
 62 Pd    0.00820    0.02718    0.04844
 63 Pd   -0.00354   -0.01534    0.06204

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686200   -0.001576    9.997078    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118428    2.472027   10.006511    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.522851    0.015540    9.873340    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963958    2.493279   10.017390    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391920    3.263395   12.323376    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958376    0.857663   12.332303    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526570    3.262805   12.321979    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117953    0.846881   12.290235    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560203    1.658484   14.628705    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958255    4.072396   14.631237    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368353    1.643726   14.633125    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788861    4.103068   14.611852    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.240477    4.891189   16.943493    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791511    2.439161   16.950399    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386140    4.883071   17.033618    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.960054    2.422401   16.943769    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549783    4.906923    9.995670    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969873    7.373783    9.958229    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.392776    4.904970    9.995119    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.770577    7.339159    9.978503    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.211564    8.172682   12.288892    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805813    5.703457   12.326604    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378223    8.199156   12.290424    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.964784    5.709701   12.307946    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377252    6.538371   14.633691    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.806648    9.008945   14.647540    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.230578    6.527182   14.648478    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.655793    9.017935   14.658067    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373605    0.008331   16.950184    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.664205    7.371449   16.935656    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.570723    0.022329   16.968869    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.829519    7.362856   17.075964    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.396643    0.019319    9.878405    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810341    2.484301   10.015982    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880191    0.016997    9.975572    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269373    2.447292   10.015251    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695192    3.290331   12.293366    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288371    0.842847   12.295576    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220212    3.281838   12.308193    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789781    0.851191   12.310816    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.199126    1.643091   14.639351    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632278    4.118929   14.617305    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.707597    1.670845   14.641406    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129944    4.114389   14.618981    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.514589    4.909294   17.038770    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132972    2.462807   16.961237    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.682475    4.911073   16.933591    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272170    2.493293   16.977464    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.192518    4.915508   10.008537    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625212    7.342385    9.960766    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699583    4.916973    9.897852    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143822    7.356718    9.968066    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.545219    8.206417   12.301037    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108529    5.698009   12.329078    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.053131    8.181084   12.317076    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634397    5.689884   12.321500    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051902    6.541196   14.648520    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459320    9.005617   14.661200    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.525004    6.545158   14.651598    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947601    8.993080   14.639086    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.675462    0.019261   17.106801    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.931060    7.383067   16.949257    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.837819   -0.008854   16.971860    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100469    7.392117   16.944482    ( 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 17:47:00  -185.905521  -2.52
iter:   2 17:50:05  -185.635274  -2.64  -2.32
iter:   3 17:52:58  -185.872493c -3.21  -2.54
iter:   4 17:56:06  -185.121948  -3.75  -2.36
iter:   5 17:59:05  -185.113317  -4.55  -3.05
iter:   6 18:02:03  -185.106394c -4.51  -3.15
iter:   7 18:05:08  -185.104250c -4.90  -3.32
iter:   8 18:08:09  -185.103655c -5.38  -3.46
iter:   9 18:11:19  -185.103559c -5.71  -3.52
iter:  10 18:14:26  -185.103485c -5.43  -3.61
iter:  11 18:17:36  -185.106205c -5.68  -3.75
iter:  12 18:20:37  -185.103084c -5.93  -3.52
iter:  13 18:23:37  -185.102774c -6.46  -3.95
iter:  14 18:26:49  -185.102470c -6.48  -4.00
iter:  15 18:29:59  -185.102406c -6.58  -4.12c
iter:  16 18:33:08  -185.102253c -6.76  -4.23c
iter:  17 18:36:09  -185.102571c -6.78  -4.29c
iter:  18 18:39:16  -185.102262c -6.97  -4.06c
iter:  19 18:42:12  -185.102258c -7.46c -4.39c

Converged after 19 iterations.

Dipole moment: (-29.982819, -1.744642, -0.007949) |e|*Ang

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

Kinetic:       -338.134301
Potential:      +65.159824
External:        +0.000000
XC:             +93.920468
Entropy (-ST):   -3.459643
Local:           -4.318427
--------------------------
Free energy:   -186.832080
Extrapolated:  -185.102258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45280    1.42764
  0   476     -0.44510    1.39567
  0   477     -0.43049    1.33234
  0   478     -0.40437    1.21159

  1   475     -0.39309    1.15713
  1   476     -0.37801    1.08284
  1   477     -0.35852    0.98559
  1   478     -0.34359    0.91120


Fermi level: -0.36140

No gap

Forces in eV/Ang:
  0 Pd    0.01903    0.00783   -0.00474
  1 Pd    0.00692   -0.01329   -0.02768
  2 Au   -0.01009   -0.00392   -0.04393
  3 Pd    0.00232   -0.02824   -0.00150
  4 Pd   -0.04126    0.02055    0.04709
  5 Pd   -0.01051   -0.03435   -0.06637
  6 Pd    0.02473    0.00175    0.04316
  7 Pd   -0.00463   -0.05235    0.00994
  8 Pd    0.01843   -0.03547   -0.03611
  9 Pd   -0.01248    0.03002    0.05188
 10 Pd   -0.03833   -0.04346   -0.04216
 11 Pd    0.00855    0.00530    0.05444
 12 Pd   -0.04286    0.02418   -0.00284
 13 Pd    0.00725    0.00703    0.02207
 14 Au    0.00456    0.03634    0.04024
 15 Pd   -0.01222    0.01842    0.02056
 16 Pd   -0.01234    0.00915   -0.02600
 17 Pd   -0.01381   -0.00099   -0.00764
 18 Pd   -0.01905    0.00503   -0.00978
 19 Pd    0.01794    0.02412   -0.01696
 20 Au   -0.05378    0.00864    0.01084
 21 Pd    0.01133    0.05617    0.03488
 22 Pd   -0.00388   -0.00507    0.05209
 23 Au    0.03183    0.03812    0.04818
 24 Pd    0.00915    0.02845    0.06818
 25 Au   -0.02586   -0.02516    0.01844
 26 Pd   -0.01446    0.03458   -0.01366
 27 Pd   -0.01005    0.01757   -0.05269
 28 Pd   -0.01212   -0.00718    0.01396
 29 Pd   -0.02296    0.00270    0.01534
 30 Pd   -0.02576   -0.01595    0.03168
 31 Au   -0.02273   -0.00782    0.05361
 32 Au    0.00194   -0.00476   -0.04728
 33 Pd   -0.00866   -0.02456   -0.01797
 34 Pd   -0.01173   -0.00709   -0.00150
 35 Pd    0.01015    0.01169   -0.03926
 36 Pd    0.05338   -0.03011    0.01356
 37 Pd    0.01874   -0.06322    0.01734
 38 Pd   -0.03585   -0.00097    0.03511
 39 Pd   -0.00516   -0.04678   -0.03718
 40 Au   -0.01914   -0.03187    0.00732
 41 Pd   -0.00149    0.01725   -0.01737
 42 Au    0.04315   -0.03289   -0.00930
 43 Pd   -0.00282   -0.02867    0.02065
 44 Au    0.01263    0.02036    0.04245
 45 Pd   -0.00620   -0.00782    0.03401
 46 Pd    0.01231   -0.00300   -0.00258
 47 Pd    0.00258   -0.03327    0.03459
 48 Pd    0.02492    0.00725   -0.01827
 49 Pd    0.00526    0.02581   -0.04641
 50 Au    0.00443    0.00886   -0.06737
 51 Pd   -0.01031    0.01200   -0.03221
 52 Au    0.07046    0.01086    0.02022
 53 Pd   -0.02246    0.02601   -0.06724
 54 Au   -0.00757    0.00349   -0.04976
 55 Pd   -0.00735    0.08005   -0.03626
 56 Pd   -0.01631    0.02386   -0.07984
 57 Pd    0.01801   -0.00530   -0.04021
 58 Pd    0.02978    0.01943    0.00869
 59 Pd    0.02047   -0.00930    0.02972
 60 Au   -0.01033   -0.01671    0.06441
 61 Pd    0.02920   -0.00571    0.00232
 62 Pd    0.02419   -0.00020    0.00971
 63 Pd    0.02457   -0.01723    0.01114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687797   -0.001003    9.993614    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118423    2.473515   10.002086    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.522459    0.015201    9.849402    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965689    2.493152   10.020572    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387816    3.265625   12.330861    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956270    0.849540   12.315673    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.527890    3.262892   12.327946    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119905    0.839079   12.286842    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560410    1.653897   14.624256    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956438    4.077655   14.645261    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364702    1.638626   14.628190    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786770    4.104595   14.621138    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235791    4.890813   16.942430    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791551    2.437343   16.953414    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386335    4.884800   17.050447    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958980    2.422574   16.946898    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549207    4.908172    9.991457    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968861    7.372525    9.949850    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391734    4.904351    9.991886    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.769700    7.338052    9.971762    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.206419    8.176669   12.281923    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.807801    5.709070   12.332976    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378800    8.198760   12.294557    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.967895    5.714494   12.312800    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380913    6.540548   14.650873    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.801111    9.005903   14.661612    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226742    6.534192   14.651764    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.654182    9.019878   14.650175    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372042    0.009613   16.955616    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.664725    7.372091   16.936831    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.567247    0.021524   16.976175    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.829414    7.362861   17.100977    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.396983    0.019557    9.856061    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810854    2.484535   10.014635    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879021    0.018012    9.970207    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269418    2.449820   10.010133    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700804    3.289813   12.288422    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291139    0.837844   12.300047    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217493    3.280585   12.314080    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786022    0.843819   12.301517    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.199035    1.638641   14.642026    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632012    4.119423   14.611933    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.712776    1.663892   14.647883    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.133109    4.113096   14.624181    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.514895    4.911109   17.058098    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133055    2.461463   16.966700    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.682745    4.909373   16.930931    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271098    2.492149   16.985237    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.194302    4.917122   10.005901    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625317    7.344268    9.949458    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699226    4.918690    9.871300    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.145491    7.356565    9.960664    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.553097    8.207738   12.300232    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.103605    5.699222   12.316201    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.051319    8.183992   12.302119    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636544    5.697078   12.311436    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050260    6.543951   14.637151    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461304    9.005019   14.655274    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528251    6.543660   14.655120    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954200    8.994587   14.647428    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.672294    0.019523   17.136880    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.934090    7.381812   16.948968    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.837877   -0.008382   16.977668    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100644    7.391343   16.947664    ( 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 18:46:42  -185.870342  -2.57
iter:   2 18:49:42  -185.900889  -2.67  -2.36
iter:   3 18:52:41  -186.057853c -3.07  -2.44
iter:   4 18:55:53  -185.143589  -3.67  -2.33
iter:   5 18:59:01  -185.133773  -4.52  -3.05
iter:   6 19:02:22  -185.126441c -4.60  -3.17
iter:   7 19:05:20  -185.123502c -4.79  -3.31
iter:   8 19:08:33  -185.122942c -5.34  -3.47
iter:   9 19:11:37  -185.122628c -5.73  -3.53
iter:  10 19:14:52  -185.126000c -5.49  -3.62
iter:  11 19:17:50  -185.122987c -5.60  -3.43
iter:  12 19:20:55  -185.122041c -6.07  -3.71
iter:  13 19:24:27  -185.121843c -6.38  -3.91
iter:  14 19:27:27  -185.121750c -6.75  -3.94
iter:  15 19:30:26  -185.121624c -6.77  -4.01c
iter:  16 19:33:39  -185.121554c -6.58  -4.07c
iter:  17 19:36:41  -185.121573c -6.70  -4.00
iter:  18 19:39:46  -185.121405c -6.77  -4.10c
iter:  19 19:42:47  -185.121364c -7.19  -4.30c
iter:  20 19:45:43  -185.121359c -7.04  -4.37c
iter:  21 19:49:33  -185.121371c -7.46c -4.49c

Converged after 21 iterations.

Dipole moment: (-30.525383, -2.397509, -0.007632) |e|*Ang

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

Kinetic:       -343.598817
Potential:      +69.644859
External:        +0.000000
XC:             +94.908549
Entropy (-ST):   -3.453252
Local:           -4.349336
--------------------------
Free energy:   -186.847998
Extrapolated:  -185.121371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45649    1.42733
  0   476     -0.44834    1.39347
  0   477     -0.43528    1.33688
  0   478     -0.40821    1.21197

  1   475     -0.39667    1.15625
  1   476     -0.38122    1.08011
  1   477     -0.36178    0.98308
  1   478     -0.34686    0.90876


Fermi level: -0.36516

No gap

Forces in eV/Ang:
  0 Pd    0.00501    0.00332    0.00296
  1 Pd    0.01625   -0.01761   -0.01633
  2 Au   -0.01419   -0.00336   -0.00731
  3 Pd   -0.00749   -0.02406   -0.01856
  4 Pd   -0.01834    0.01692    0.02893
  5 Pd   -0.00913    0.00158   -0.04184
  6 Pd    0.02872    0.01622    0.01664
  7 Pd   -0.01223   -0.01622    0.00902
  8 Pd    0.03214   -0.03430   -0.01133
  9 Pd   -0.00231    0.01162    0.03574
 10 Pd   -0.02662   -0.02497   -0.02593
 11 Pd    0.00606   -0.01503    0.03440
 12 Pd   -0.01377    0.02771    0.00024
 13 Pd   -0.00680    0.01181    0.01126
 14 Au   -0.00084    0.01198    0.03248
 15 Pd   -0.01056    0.01782    0.00969
 16 Pd   -0.00342    0.00154    0.00051
 17 Pd   -0.00345    0.00453    0.01971
 18 Pd   -0.01164    0.01386    0.03294
 19 Pd    0.01329    0.02852   -0.00495
 20 Au   -0.03394   -0.00614    0.02159
 21 Pd    0.00236    0.02166    0.01013
 22 Pd    0.00745   -0.01461    0.03613
 23 Au    0.01393    0.00354    0.03022
 24 Pd   -0.00061    0.01017    0.02464
 25 Au    0.02291   -0.01854   -0.00405
 26 Pd    0.01514    0.01395   -0.01657
 27 Pd   -0.01157    0.00514   -0.02347
 28 Pd   -0.00684   -0.02275   -0.03481
 29 Pd   -0.02541    0.00270   -0.00843
 30 Pd   -0.01421   -0.01697    0.01244
 31 Au   -0.00958    0.00331    0.02720
 32 Au    0.00092   -0.00661   -0.03017
 33 Pd   -0.00922   -0.01390    0.00161
 34 Pd    0.00542   -0.01104    0.01029
 35 Pd    0.00686    0.00362   -0.00252
 36 Pd    0.01956   -0.03064    0.02179
 37 Pd    0.01231   -0.00918   -0.01328
 38 Pd   -0.02581    0.00063   -0.00116
 39 Pd    0.01755   -0.00137   -0.01666
 40 Au   -0.01891   -0.00289   -0.00586
 41 Pd    0.00882    0.00624   -0.00440
 42 Au    0.00560    0.02589   -0.01731
 43 Pd   -0.02162   -0.01116   -0.00131
 44 Au    0.00302    0.01226    0.00547
 45 Pd   -0.00677   -0.00646    0.02941
 46 Pd    0.00327    0.00976   -0.02102
 47 Pd    0.00849   -0.03220   -0.00316
 48 Pd    0.01402   -0.00532    0.00240
 49 Pd   -0.00078    0.02788   -0.05593
 50 Au    0.00206   -0.00267   -0.00860
 51 Pd   -0.00970    0.02337   -0.03579
 52 Au    0.01147   -0.01565    0.01099
 53 Pd    0.02093    0.02161   -0.03425
 54 Au    0.02085   -0.00750   -0.02668
 55 Pd   -0.02706    0.03743   -0.03451
 56 Pd   -0.00226    0.01831   -0.04504
 57 Pd    0.00606   -0.02345   -0.01098
 58 Pd   -0.00314    0.02663   -0.00424
 59 Pd   -0.01988   -0.02025    0.02900
 60 Au    0.00289   -0.01308    0.02016
 61 Pd    0.01296    0.00704    0.05300
 62 Pd    0.01479   -0.00992   -0.00315
 63 Pd    0.01929   -0.01174   -0.02445

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688808   -0.000536    9.991763    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120458    2.472627    9.997908    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.520909    0.014459    9.834668    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965663    2.490695   10.020057    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384309    3.268767   12.337857    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953958    0.845181   12.300664    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531846    3.265479   12.332213    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119893    0.833578   12.285367    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.563945    1.647188   14.621501    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955492    4.081857   14.658087    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360452    1.633633   14.623190    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785660    4.103071   14.630275    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232468    4.893511   16.941931    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790176    2.437552   16.956018    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385943    4.886102   17.064405    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957322    2.424730   16.949544    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548883    4.908894    9.990014    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968274    7.372286    9.947510    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.390162    4.905785    9.995044    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.770275    7.340455    9.967261    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.200827    8.178516   12.279566    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808819    5.713514   12.337024    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380579    8.196473   12.300240    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.970276    5.716641   12.318139    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383039    6.542165   14.663388    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.801782    9.002406   14.670377    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226769    6.539823   14.652428    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.651536    9.020925   14.643595    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370639    0.007507   16.953664    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.662305    7.372823   16.935716    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.563635    0.019041   16.981354    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.828834    7.363985   17.118923    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.396979    0.018764    9.839249    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810197    2.483775   10.014741    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879452    0.017327    9.968115    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270051    2.451701   10.008093    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704778    3.286512   12.287408    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293852    0.836259   12.300678    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213715    3.279714   12.316318    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786203    0.840458   12.294348    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.197555    1.636737   14.642648    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633240    4.119329   14.608507    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.714785    1.664049   14.650695    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.132330    4.111964   14.626865    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.515156    4.913136   17.069698    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132319    2.459880   16.972987    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.682958    4.909783   16.926161    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271556    2.488012   16.988130    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.196527    4.917090   10.005275    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625070    7.348699    9.935939    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699025    4.919007    9.855490    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.145623    7.359425    9.952140    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.556341    8.205504   12.300226    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.104575    5.702271   12.305289    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.053523    8.185016   12.289838    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634569    5.703795   12.300799    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049697    6.547471   14.626526    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462765    9.001451   14.651237    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528604    6.545408   14.656368    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955128    8.993533   14.656191    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.671351    0.018526   17.156504    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.936912    7.382109   16.956559    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.839015   -0.009370   16.980698    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102430    7.389782   16.945811    ( 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 19:54:08  -185.458280  -2.81
iter:   2 19:57:07  -185.294289  -3.06  -2.55
iter:   3 20:00:16  -185.290160c -3.74  -2.78
iter:   4 20:03:18  -185.147630c -4.19  -2.68
iter:   5 20:06:55  -185.133934c -4.79  -3.08
iter:   6 20:10:09  -185.129815c -4.77  -3.31
iter:   7 20:13:15  -185.128750c -5.06  -3.48
iter:   8 20:16:01  -185.128317c -5.69  -3.59
iter:   9 20:18:39  -185.128807c -5.93  -3.66
iter:  10 20:21:36  -185.131044c -5.65  -3.67
iter:  11 20:24:25  -185.128065c -5.74  -3.50
iter:  12 20:27:22  -185.127909c -6.30  -3.93
iter:  13 20:30:27  -185.127914c -6.75  -4.04c
iter:  14 20:33:25  -185.127772c -6.78  -4.08c
iter:  15 20:36:20  -185.127854c -6.60  -4.17c
iter:  16 20:39:33  -185.127728c -6.71  -4.21c
iter:  17 20:42:29  -185.127659c -7.14  -4.18c
iter:  18 20:45:35  -185.127626c -7.44c -4.45c

Converged after 18 iterations.

Dipole moment: (-30.541626, -2.335373, -0.007949) |e|*Ang

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

Kinetic:       -347.815668
Potential:      +73.166320
External:        +0.000000
XC:             +95.595691
Entropy (-ST):   -3.449294
Local:           -4.349322
--------------------------
Free energy:   -186.852273
Extrapolated:  -185.127626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45947    1.42744
  0   476     -0.45124    1.39319
  0   477     -0.43927    1.34146
  0   478     -0.41097    1.21102

  1   475     -0.39951    1.15566
  1   476     -0.38354    1.07693
  1   477     -0.36415    0.98014
  1   478     -0.34940    0.90667


Fermi level: -0.36812

No gap

Forces in eV/Ang:
  0 Pd   -0.00586   -0.00093    0.01434
  1 Pd    0.01244   -0.00929    0.00959
  2 Au   -0.01346   -0.00088    0.02072
  3 Pd   -0.00275   -0.00508   -0.02138
  4 Pd    0.00358   -0.00543    0.01007
  5 Pd    0.00771    0.01927   -0.00558
  6 Pd    0.01004    0.00191    0.00648
  7 Pd   -0.00658    0.02272    0.01200
  8 Pd    0.01509    0.00565    0.00383
  9 Pd   -0.00315   -0.00896    0.00905
 10 Pd   -0.00465   -0.00638   -0.01226
 11 Pd    0.00379   -0.00376    0.00255
 12 Pd    0.01673    0.01341   -0.00260
 13 Pd   -0.01076   -0.00188   -0.00089
 14 Au    0.00431    0.00415    0.01386
 15 Pd   -0.00748   -0.00860   -0.00447
 16 Pd    0.00493   -0.00550    0.01568
 17 Pd    0.00926    0.00553    0.03721
 18 Pd    0.00202    0.00899    0.04528
 19 Pd    0.00185    0.01554    0.00846
 20 Au    0.02311   -0.00875   -0.00390
 21 Pd   -0.00354   -0.02283    0.00687
 22 Pd   -0.01289   -0.00178    0.02305
 23 Au    0.00722   -0.01242    0.02500
 24 Pd   -0.00404   -0.01129    0.00391
 25 Au   -0.00570    0.01290   -0.00714
 26 Pd    0.02469   -0.03656   -0.01300
 27 Pd    0.02045   -0.00602   -0.01724
 28 Pd   -0.00324   -0.01694   -0.05287
 29 Pd   -0.00539   -0.00247   -0.01833
 30 Pd    0.01200    0.00129   -0.00100
 31 Au   -0.00231   -0.00452   -0.00183
 32 Au    0.00520    0.00887   -0.00853
 33 Pd   -0.01462   -0.00116    0.00861
 34 Pd    0.01347   -0.00457    0.01766
 35 Pd    0.00496   -0.00386    0.01705
 36 Pd    0.00119    0.01394    0.00692
 37 Pd   -0.00433   -0.00295   -0.01024
 38 Pd   -0.00912    0.01686   -0.01030
 39 Pd    0.01100    0.02103    0.00722
 40 Au   -0.02139   -0.00071   -0.01085
 41 Pd   -0.00936    0.02616   -0.00708
 42 Au    0.00494    0.00049   -0.01079
 43 Pd    0.00008    0.00973   -0.02142
 44 Au   -0.01460    0.00262   -0.02592
 45 Pd   -0.00010   -0.00041    0.00670
 46 Pd   -0.00692    0.01641   -0.02243
 47 Pd   -0.00056   -0.00654   -0.02058
 48 Pd   -0.00772   -0.00836    0.00910
 49 Pd   -0.01017    0.01304   -0.02708
 50 Au    0.00578   -0.00855    0.04065
 51 Pd   -0.00014    0.01377   -0.03380
 52 Au    0.00867    0.00593    0.00244
 53 Pd    0.01007   -0.01868    0.00240
 54 Au   -0.00979    0.00289   -0.00488
 55 Pd   -0.00698   -0.01344   -0.00972
 56 Pd   -0.00211   -0.00260   -0.01966
 57 Pd   -0.01341   -0.00094   -0.00338
 58 Pd   -0.01061    0.00042    0.00517
 59 Pd   -0.01428   -0.00595    0.00424
 60 Au    0.01006   -0.00051   -0.02434
 61 Pd   -0.00333    0.00580    0.05384
 62 Pd   -0.00638   -0.00402   -0.01166
 63 Pd   -0.00426   -0.00730   -0.03086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688618   -0.000529    9.992950    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122039    2.471300    9.998163    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.519574    0.014139    9.836850    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965274    2.489290   10.017514    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383965    3.268694   12.339642    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954483    0.846197   12.298359    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533573    3.266137   12.333355    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119155    0.834779   12.287179    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.565453    1.646629   14.621511    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955134    4.081828   14.660302    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359699    1.632395   14.621258    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786040    4.102266   14.631922    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233255    4.895551   16.941847    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789039    2.437748   16.956270    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386270    4.887142   17.066175    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956356    2.424726   16.949615    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549152    4.908584    9.991404    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968931    7.372754    9.951557    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.389916    4.907037    9.999930    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.770951    7.342804    9.967888    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.202199    8.177905   12.280046    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808508    5.712474   12.338076    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379678    8.195879   12.303881    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.971183    5.716050   12.321603    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382748    6.541520   14.664951    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.801547    9.003096   14.669669    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228993    6.537480   14.650623    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652710    9.020238   14.640586    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370192    0.005423   16.948265    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.660913    7.372723   16.934101    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.563966    0.018501   16.981662    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.828056    7.363701   17.118976    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.397264    0.019303    9.838243    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808435    2.483081   10.015320    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880576    0.016537    9.969984    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270804    2.451652   10.009237    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705504    3.287018   12.288823    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293664    0.835475   12.300143    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212257    3.281068   12.315758    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787526    0.841765   12.294494    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.195316    1.636450   14.641387    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632627    4.121376   14.607610    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.715578    1.664172   14.649313    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131873    4.112212   14.625163    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.514082    4.913712   17.067158    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132019    2.459615   16.974255    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.682667    4.911466   16.923737    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271754    2.486275   16.986043    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.196385    4.916264   10.005899    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624229    7.350910    9.932189    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699652    4.918282    9.859261    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.145197    7.361334    9.948265    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.557445    8.205556   12.301019    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.105898    5.701544   12.304140    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052937    8.185287   12.288237    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633565    5.704181   12.298680    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049402    6.547884   14.622865    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461930    9.000956   14.649832    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527946    6.546009   14.656557    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953707    8.992805   14.657337    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.672559    0.018061   17.154137    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.937322    7.382582   16.962904    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.839012   -0.009747   16.979587    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102612    7.388537   16.942693    ( 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 20:49:38  -185.148491  -3.81
iter:   2 20:52:16  -185.167120  -4.10  -3.15
iter:   3 20:55:01  -185.167134c -4.45  -3.06
iter:   4 20:57:50  -185.130850c -5.03  -3.03
iter:   5 21:00:52  -185.130674c -5.79  -3.77
iter:   6 21:03:48  -185.130650c -5.96  -3.86
iter:   7 21:07:00  -185.130602c -6.09  -4.01c
iter:   8 21:09:57  -185.130588c -6.45  -4.18c
iter:   9 21:12:47  -185.130529c -6.78  -4.27c
iter:  10 21:15:53  -185.130703c -6.88  -4.32c
iter:  11 21:18:52  -185.130455c -6.96  -4.16c
iter:  12 21:21:50  -185.130465c -7.11  -4.50c
iter:  13 21:24:58  -185.130446c -7.57c -4.62c

Converged after 13 iterations.

Dipole moment: (-30.136209, -2.090680, -0.008501) |e|*Ang

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

Kinetic:       -346.296330
Potential:      +71.813509
External:        +0.000000
XC:             +95.431542
Entropy (-ST):   -3.449158
Local:           -4.354588
--------------------------
Free energy:   -186.855024
Extrapolated:  -185.130446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45865    1.42687
  0   476     -0.45090    1.39467
  0   477     -0.43904    1.34347
  0   478     -0.41020    1.21062

  1   475     -0.39915    1.15723
  1   476     -0.38283    1.07683
  1   477     -0.36347    0.98015
  1   478     -0.34849    0.90553


Fermi level: -0.36744

No gap

Forces in eV/Ang:
  0 Pd   -0.00051   -0.00203    0.01577
  1 Pd    0.00337   -0.00274    0.01538
  2 Au   -0.00619   -0.00188    0.01204
  3 Pd   -0.00176    0.00694   -0.00873
  4 Pd    0.00181   -0.01123   -0.00996
  5 Pd    0.00487    0.01437    0.01392
  6 Pd    0.00320   -0.00937   -0.01006
  7 Pd    0.00504    0.01456    0.00297
  8 Pd    0.00094    0.01099    0.00925
  9 Pd    0.00781   -0.01068    0.00053
 10 Pd   -0.00148    0.01210    0.00590
 11 Pd   -0.00595    0.00541    0.00311
 12 Pd    0.00948   -0.00533    0.00058
 13 Pd   -0.00526   -0.00219   -0.00763
 14 Au   -0.00157   -0.00297    0.01350
 15 Pd    0.00042   -0.00589   -0.00444
 16 Pd    0.00992    0.00422    0.02076
 17 Pd    0.00543   -0.00560    0.03640
 18 Pd    0.00149    0.00825    0.03641
 19 Pd   -0.00210    0.00267    0.02228
 20 Au    0.00424   -0.00469   -0.00782
 21 Pd   -0.00362   -0.00467    0.00339
 22 Pd    0.00862   -0.00075    0.00650
 23 Au   -0.00620   -0.00437    0.01353
 24 Pd   -0.00174   -0.00448    0.00086
 25 Au    0.00783   -0.00687   -0.00633
 26 Pd   -0.00527   -0.01288   -0.00585
 27 Pd   -0.00487   -0.00549   -0.00238
 28 Pd   -0.00203   -0.00339   -0.03325
 29 Pd   -0.00333    0.00442   -0.01773
 30 Pd    0.01105   -0.00289   -0.01271
 31 Au    0.00255    0.00242   -0.00755
 32 Au    0.00405    0.00204   -0.00579
 33 Pd   -0.00397    0.00234    0.00888
 34 Pd    0.00196    0.00009    0.01149
 35 Pd    0.00047   -0.00499    0.01715
 36 Pd   -0.01199    0.00588    0.00198
 37 Pd   -0.00406    0.01127    0.00021
 38 Pd    0.01065    0.00548   -0.01270
 39 Pd   -0.00106    0.00497    0.00099
 40 Au    0.00663    0.00442    0.00289
 41 Pd   -0.00662   -0.00541    0.00405
 42 Au   -0.01244    0.00980    0.00197
 43 Pd    0.00204    0.00318   -0.01002
 44 Au   -0.00463   -0.00387   -0.01498
 45 Pd   -0.00287    0.00505   -0.00693
 46 Pd   -0.00413   -0.00108   -0.01376
 47 Pd   -0.00318    0.00323   -0.02985
 48 Pd   -0.00892    0.00183    0.00158
 49 Pd   -0.00111   -0.00119   -0.00435
 50 Au    0.00291    0.00333    0.02464
 51 Pd    0.00161    0.00316   -0.00040
 52 Au   -0.01971   -0.00691   -0.00790
 53 Pd    0.01204    0.00783    0.01333
 54 Au    0.01242   -0.00077   -0.02633
 55 Pd    0.00311   -0.01363   -0.00190
 56 Pd    0.00587   -0.00702   -0.00058
 57 Pd   -0.00223   -0.00066   -0.00324
 58 Pd    0.00298    0.00188    0.00701
 59 Pd   -0.00891   -0.00709    0.00314
 60 Au    0.00489    0.00165   -0.01804
 61 Pd   -0.00801   -0.00019    0.02619
 62 Pd   -0.00320    0.00236   -0.01060
 63 Pd   -0.00643    0.00068   -0.02150

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    98.912    98.911   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    352.706   352.706   1.2% |
Hamiltonian:                                45.003     0.180   0.0% |
 Atomic:                                    10.177     8.161   0.0% |
  XC Correction:                             2.016     2.016   0.0% |
 Calculate atomic Hamiltonians:             24.731    24.731   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.106     0.106   0.0% |
 XC 3D grid:                                 9.799     9.799   0.0% |
LCAO initialization:                       275.440     0.365   0.0% |
 LCAO eigensolver:                          11.329     0.005   0.0% |
  Calculate projections:                     0.176     0.176   0.0% |
  DenseAtomicCorrection:                     0.099     0.099   0.0% |
  Distribute overlap matrix:                 1.161     1.161   0.0% |
  Orbital Layouts:                           1.663     1.663   0.0% |
  Potential matrix:                          8.114     8.114   0.0% |
  Sum over cells:                            0.111     0.111   0.0% |
 LCAO to grid:                             261.003   261.003   0.9% |
 Set positions (LCAO WFS):                   2.743     1.017   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.287     1.287   0.0% |
  ST tci:                                    0.354     0.354   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                0.862     0.862   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                               28930.440  2441.915   8.2% |--|
 Davidson:                               23273.060  4825.791  16.1% |-----|
  Apply H:                                2058.422  2029.835   6.8% |--|
   HMM T:                                   28.587    28.587   0.1% |
  Subspace diag:                          3661.111     0.046   0.0% |
   calc_h_matrix:                         2529.347   618.288   2.1% ||
    Apply H:                              1911.059  1881.166   6.3% |--|
     HMM T:                                 29.893    29.893   0.1% |
   diagonalize:                            189.769   189.769   0.6% |
   rotate_psi:                             941.949   941.949   3.2% ||
  calc. matrices:                         8219.300  4430.837  14.8% |-----|
   Apply H:                               3788.464  3731.644  12.5% |----|
    HMM T:                                  56.820    56.820   0.2% |
  diagonalize:                            2473.773  2473.773   8.3% |--|
  rotate_psi:                             2034.662  2034.662   6.8% |--|
 Density:                                 2018.573     0.009   0.0% |
  Atomic density matrices:                   6.258     6.258   0.0% |
  Mix:                                     719.151   719.151   2.4% ||
  Multipole moments:                         0.229     0.229   0.0% |
  Pseudo density:                         1292.927  1292.919   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                             1048.162     3.513   0.0% |
  Atomic:                                  292.311   246.432   0.8% |
   XC Correction:                           45.879    45.879   0.2% |
  Calculate atomic Hamiltonians:           552.642   552.642   1.8% ||
  Communicate:                               0.603     0.603   0.0% |
  Poisson:                                   2.264     2.264   0.0% |
  XC 3D grid:                              196.828   196.828   0.7% |
 Orthonormalize:                           148.729     0.003   0.0% |
  calc_s_matrix:                            13.543    13.543   0.0% |
  inverse-cholesky:                         71.111    71.111   0.2% |
  projections:                              44.954    44.954   0.2% |
  rotate_psi_s:                             19.118    19.118   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     181.912   181.912   0.6% |
-------------------------------------------------------------------
Total:                                             29885.340 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 21:25:42 2023
