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

User:   lacmarco@node027.cluster
Date:   Wed Mar 29 06:49:37 2023
Arch:   x86_64
Pid:    99067
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 ...

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

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

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: 253.27 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     Au     Pd     Au               
                 Au     Pd    AAu    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    APd    Pd     Pd            
       Pd     Pd    PPd    APd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Pd    PPd    PPd    PPd    Au               
           Pd    APd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Au     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     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 Au     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 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    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 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    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 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     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 06:57:23  -240.820703
iter:   2 06:59:55  -222.912415  -1.29  -1.20
iter:   3 07:02:28  -210.524161  -1.43  -1.27
iter:   4 07:05:01  -219.637325  -0.72  -1.34
iter:   5 07:07:34  -195.192466  -1.28  -1.50
iter:   6 07:10:05  -188.322141  -1.89  -1.77
iter:   7 07:12:48  -187.285702  -2.28  -1.84
iter:   8 07:15:17  -186.698091  -2.32  -1.94
iter:   9 07:17:41  -186.679460  -2.59  -2.03
iter:  10 07:20:21  -186.141143  -3.03  -2.08
iter:  11 07:22:51  -186.348721  -3.12  -2.18
iter:  12 07:25:21  -186.054270c -3.15  -2.23
iter:  13 07:27:54  -185.781244  -3.32  -2.29
iter:  14 07:30:30  -185.669992c -3.48  -2.38
iter:  15 07:32:52  -185.645887c -3.51  -2.47
iter:  16 07:35:36  -185.527165c -3.70  -2.50
iter:  17 07:38:20  -185.446066c -3.44  -2.62
iter:  18 07:41:27  -185.465748c -4.11  -2.87
iter:  19 07:44:05  -185.423389c -4.29  -2.86
iter:  20 07:46:36  -185.421786c -4.61  -3.09
iter:  21 07:49:24  -185.427902c -4.68  -3.16
iter:  22 07:51:54  -185.417520c -5.11  -3.15
iter:  23 07:54:17  -185.416025c -5.26  -3.30
iter:  24 07:56:45  -185.416631c -5.09  -3.42
iter:  25 07:59:18  -185.414672c -5.62  -3.55
iter:  26 08:01:45  -185.414617c -5.95  -3.68
iter:  27 08:04:14  -185.414730c -5.83  -3.76
iter:  28 08:06:57  -185.414617c -6.19  -3.79
iter:  29 08:09:39  -185.414370c -6.26  -3.83
iter:  30 08:12:10  -185.414436c -6.48  -4.03c
iter:  31 08:14:47  -185.414341c -6.48  -4.12c
iter:  32 08:17:22  -185.414425c -6.80  -4.16c
iter:  33 08:20:08  -185.414348c -6.97  -4.32c
iter:  34 08:22:38  -185.414354c -7.14  -4.38c
iter:  35 08:25:19  -185.414298c -7.46c -4.35c

Converged after 35 iterations.

Dipole moment: (-29.625188, 1.321933, 0.011504) |e|*Ang

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

Kinetic:       -317.992791
Potential:      +47.087377
External:        +0.000000
XC:             +91.430131
Entropy (-ST):   -3.520085
Local:           -4.178973
--------------------------
Free energy:   -187.174341
Extrapolated:  -185.414298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43654    1.41869
  0   476     -0.42750    1.38072
  0   477     -0.41042    1.30545
  0   478     -0.38276    1.17537

  1   475     -0.37320    1.12868
  1   476     -0.35991    1.06284
  1   477     -0.35071    1.01695
  1   478     -0.33197    0.92340


Fermi level: -0.34732

No gap

Forces in eV/Ang:
  0 Au   -0.19763    0.01173   -0.41444
  1 Pd    0.05479    0.10556    0.04676
  2 Au    0.10007    0.17149   -0.43910
  3 Pd   -0.07837    0.11881    0.10601
  4 Pd   -0.04871   -0.02094    0.07176
  5 Pd    0.08608    0.06350    0.23409
  6 Pd   -0.05838   -0.02434   -0.07236
  7 Pd    0.02931    0.16336    0.36331
  8 Pd   -0.08715   -0.14949   -0.06304
  9 Au   -0.27121   -0.33069   -0.24053
 10 Pd    0.09706   -0.18994   -0.07097
 11 Pd    0.34692   -0.23031   -0.19513
 12 Pd   -0.05657   -0.12968   -0.02414
 13 Pd    0.08594   -0.12630   -0.09918
 14 Au    0.22295   -0.23922    0.81014
 15 Pd   -0.07425   -0.21655    0.02624
 16 Pd    0.11913   -0.01984    0.11588
 17 Pd   -0.07154   -0.09845    0.12326
 18 Pd   -0.19481    0.12040    0.08709
 19 Pd   -0.21186   -0.11215   -0.00912
 20 Pd   -0.15728    0.12188    0.41777
 21 Pd   -0.20575    0.02326    0.07421
 22 Pd    0.04730   -0.09325   -0.07061
 23 Pd   -0.10052    0.01077   -0.25364
 24 Au    0.40919    0.08987   -0.44413
 25 Pd    0.27098    0.18264   -0.08291
 26 Pd   -0.01779    0.01711   -0.08171
 27 Pd   -0.00139    0.15401   -0.21922
 28 Pd    0.08598    0.12512   -0.12328
 29 Au   -0.11210    0.16721    0.41651
 30 Pd   -0.08596    0.11149   -0.12356
 31 Pd    0.15280    0.15350    0.12269
 32 Pd    0.12304    0.01238    0.04973
 33 Au   -0.08614   -0.17793   -0.41048
 34 Pd   -0.05579   -0.12050    0.07937
 35 Pd    0.06827   -0.12942   -0.01019
 36 Pd    0.12550   -0.27957    0.26398
 37 Pd   -0.08886    0.15534    0.08355
 38 Pd    0.00166   -0.24111    0.36670
 39 Pd   -0.02821   -0.11361    0.21890
 40 Pd   -0.10169    0.13827   -0.02677
 41 Pd   -0.11744   -0.18706   -0.05593
 42 Pd    0.09600    0.12593   -0.05677
 43 Pd   -0.04561   -0.07889   -0.21104
 44 Pd   -0.17405   -0.07250    0.12804
 45 Pd    0.04269   -0.13524   -0.09030
 46 Au    0.10250   -0.17370    0.41921
 47 Pd   -0.07477   -0.11490   -0.08705
 48 Au   -0.31234   -0.07333   -0.66809
 49 Au    0.10077    0.31221   -0.66806
 50 Au    0.41784   -0.24362   -0.64598
 51 Pd    0.22249    0.13531    0.05878
 52 Pd   -0.13857   -0.05831   -0.07931
 53 Pd    0.31051    0.04950    0.19069
 54 Pd    0.23475    0.24877    0.25201
 55 Au   -0.00245   -0.00684    0.70915
 56 Pd    0.20191    0.12292   -0.21079
 57 Pd   -0.16421    0.04239   -0.07499
 58 Pd   -0.46778   -0.02758   -0.24875
 59 Au   -0.13391    0.38658   -0.20784
 60 Pd    0.16281    0.19221    0.05483
 61 Au   -0.23294    0.12481    0.83411
 62 Pd   -0.15134    0.14675    0.03419
 63 Pd    0.07721    0.11022   -0.02095

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.682509    0.001173    9.958556    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126515    2.467928   10.004676    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549808    0.017149    9.956090    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950728    2.469253   10.010601    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372458    3.274402   12.324008    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967173    0.825474   12.340242    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533962    3.274063   12.309596    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123967    0.835460   12.353163    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531086    1.623299   14.627362    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.931443    4.062551   14.609612    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387035    1.619254   14.626568    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.830786    4.072589   14.614152    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209201    4.901776   16.948083    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804688    2.444742   16.940580    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.399625    4.890822   17.031512    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951140    2.435717   16.953121    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.551714    4.912760   10.011588    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951411    7.362271   10.012326    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.357849    4.926784   10.008709    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.774907    7.360901    9.999088    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.199131    8.203428   12.358610    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.775519    5.736194   12.324253    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382060    8.181915   12.309771    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948513    5.734945   12.291468    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.418249    6.561979   14.589252    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.823192    9.028629   14.625374    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.213079    6.554703   14.625494    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633484    9.025765   14.611743    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385927    0.012512   16.938170    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.622413    7.388837   16.992149    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531205    0.011149   16.938142    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.811374    7.387466   16.962766    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.389634    0.001238   10.004973    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.787479    2.439579    9.958952    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859164   -0.012050   10.007937    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290334    2.444430    9.998981    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714822    3.248539   12.343231    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274622    0.834658   12.325187    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215024    3.252385   12.353502    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793273    0.807763   12.338722    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204690    1.652075   14.630988    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621879    4.076914   14.628072    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711872    1.650841   14.627988    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116475    4.087731   14.612562    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522396    4.907494   16.963302    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125305    2.443848   16.941467    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.712522    4.897374   16.992419    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276030    2.445882   16.941793    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.183624    4.907411    9.933191    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643700    7.403337    9.933194    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.744055    4.890382    9.935402    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143285    7.385647   10.005878    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525944    8.185409   12.308901    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.152088    5.738818   12.335902    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.075862    8.216117   12.342034    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633377    5.733184   12.387748    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.072578    6.565284   14.612586    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.454730    9.014603   14.626166    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.493023    6.550234   14.608790    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.945174    9.049022   14.612881    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718553    0.019221   16.955981    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.935271    7.384597   17.033909    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849609    0.014675   16.953917    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128757    7.383138   16.948402    ( 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 08:29:04  -194.788677  -1.38
iter:   2 08:31:40  -194.158032  -1.69  -1.85
iter:   3 08:34:16  -192.409830  -2.00  -1.89
iter:   4 08:36:49  -187.401022  -2.44  -1.91
iter:   5 08:39:11  -186.243327  -3.00  -2.21
iter:   6 08:41:39  -185.970175  -3.12  -2.44
iter:   7 08:44:20  -185.869706c -3.33  -2.57
iter:   8 08:46:51  -185.858963c -3.69  -2.70
iter:   9 08:49:18  -185.822932c -3.87  -2.77
iter:  10 08:51:46  -185.814898c -4.44  -2.91
iter:  11 08:54:22  -185.804848c -4.59  -2.99
iter:  12 08:56:50  -185.801816c -4.60  -3.08
iter:  13 08:59:12  -185.801831c -4.94  -3.20
iter:  14 09:01:32  -185.801543c -5.12  -3.28
iter:  15 09:04:14  -185.801450c -5.00  -3.40
iter:  16 09:06:48  -185.806010c -5.26  -3.50
iter:  17 09:09:27  -185.800813c -5.46  -3.38
iter:  18 09:12:05  -185.799687c -5.79  -3.61
iter:  19 09:14:42  -185.799548c -5.95  -3.75
iter:  20 09:17:16  -185.799202c -6.08  -3.84
iter:  21 09:19:52  -185.799131c -6.19  -3.90
iter:  22 09:22:22  -185.799571c -6.28  -4.00c
iter:  23 09:24:47  -185.799165c -6.57  -3.96
iter:  24 09:27:45  -185.799101c -6.87  -4.01c
iter:  25 09:30:37  -185.799173c -6.87  -4.16c
iter:  26 09:33:14  -185.799120c -7.19  -4.21c
iter:  27 09:35:45  -185.799166c -7.32  -4.25c
iter:  28 09:38:37  -185.799270c -7.26  -4.29c
iter:  29 09:41:03  -185.799194c -7.16  -4.34c
iter:  30 09:43:28  -185.799226c -7.21  -4.19c
iter:  31 09:46:10  -185.799267c -7.60c -4.46c

Converged after 31 iterations.

Dipole moment: (-27.269038, -0.405941, 0.013942) |e|*Ang

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

Kinetic:       -336.205445
Potential:      +62.355352
External:        +0.000000
XC:             +93.993124
Entropy (-ST):   -3.531165
Local:           -4.176715
--------------------------
Free energy:   -187.564849
Extrapolated:  -185.799267

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44351    1.41243
  0   476     -0.43184    1.36286
  0   477     -0.42277    1.32285
  0   478     -0.39146    1.17640

  1   475     -0.38420    1.14105
  1   476     -0.36512    1.04656
  1   477     -0.35949    1.01843
  1   478     -0.34167    0.92946


Fermi level: -0.35580

No gap

Forces in eV/Ang:
  0 Au    0.01311    0.00140   -0.13151
  1 Pd    0.02987   -0.06955    0.05940
  2 Au   -0.05335    0.06594   -0.09378
  3 Pd   -0.00236    0.04796    0.09494
  4 Pd    0.05521   -0.04011   -0.06016
  5 Pd   -0.02001    0.03469   -0.04635
  6 Pd   -0.02842   -0.04624   -0.09054
  7 Pd   -0.00251   -0.03385   -0.10162
  8 Pd    0.00823   -0.02611    0.01348
  9 Au    0.11337    0.10177    0.16843
 10 Pd    0.01480   -0.00046    0.02216
 11 Pd   -0.10464   -0.01228    0.07083
 12 Pd    0.03830   -0.02789   -0.04963
 13 Pd    0.00254   -0.05879   -0.05895
 14 Au   -0.04377    0.00069    0.15585
 15 Pd   -0.01696   -0.07294   -0.04147
 16 Pd    0.04991    0.00005    0.01704
 17 Pd   -0.03835   -0.00745    0.02445
 18 Pd   -0.07925   -0.01188    0.03260
 19 Pd   -0.00526    0.02103    0.04130
 20 Pd    0.04412    0.05701   -0.12986
 21 Pd    0.09189   -0.13863   -0.22308
 22 Pd   -0.04812    0.16033   -0.13177
 23 Pd   -0.03391   -0.01065    0.02206
 24 Au   -0.22536   -0.05167    0.34165
 25 Pd   -0.03614    0.06357    0.07462
 26 Pd    0.09594    0.04985    0.24389
 27 Pd    0.03115   -0.02503    0.06246
 28 Pd   -0.00475    0.03155   -0.07490
 29 Au    0.04827    0.02990    0.12356
 30 Pd    0.00787    0.04486   -0.05468
 31 Pd   -0.07870    0.03549   -0.01112
 32 Pd    0.04705    0.03319    0.08869
 33 Au   -0.01761   -0.05302   -0.12622
 34 Pd   -0.02524   -0.03413    0.08206
 35 Pd   -0.02415    0.03527    0.07368
 36 Pd   -0.00187    0.05153   -0.06590
 37 Pd    0.00903   -0.00226   -0.08806
 38 Pd   -0.03156   -0.01383   -0.19830
 39 Pd    0.02116    0.04357   -0.00945
 40 Pd   -0.03483   -0.03506    0.06410
 41 Pd    0.09985   -0.05710    0.21785
 42 Pd   -0.00163    0.03211    0.08257
 43 Pd   -0.11556   -0.01909    0.03102
 44 Pd    0.03886   -0.03571   -0.03364
 45 Pd    0.02694   -0.03938   -0.07046
 46 Au   -0.03298   -0.01041    0.12238
 47 Pd   -0.01133   -0.06936   -0.06815
 48 Au    0.09928    0.02459   -0.12500
 49 Au    0.04174   -0.11766   -0.09464
 50 Au   -0.06163    0.07351   -0.10337
 51 Pd    0.02528   -0.00670    0.05628
 52 Pd    0.04086    0.03704    0.00660
 53 Pd   -0.06170   -0.06720   -0.15760
 54 Pd   -0.05664   -0.00345   -0.09469
 55 Au    0.05453   -0.02200   -0.39501
 56 Pd   -0.02104    0.03573    0.24650
 57 Pd    0.01031    0.03831    0.07134
 58 Pd    0.15951    0.05673    0.09590
 59 Au    0.00469   -0.09644    0.12863
 60 Pd    0.02103    0.02995   -0.05200
 61 Au    0.05383   -0.01482    0.14383
 62 Pd   -0.03539    0.05035   -0.02502
 63 Pd   -0.05104    0.04239   -0.03987

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.681213    0.001455    9.940911    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130020    2.462749   10.010850    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.546079    0.025532    9.941670    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949504    2.475275   10.020868    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377018    3.270369   12.319279    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966396    0.829542   12.338884    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530547    3.269410   12.300172    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124107    0.834372   12.348271    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530744    1.618936   14.627821    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.938616    4.067875   14.622346    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389666    1.616780   14.627741    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.825400    4.068490   14.618305    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212072    4.897499   16.943116    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806025    2.437607   16.933777    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.398367    4.887827   17.056504    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948598    2.426100   16.949564    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557922    4.912511   10.014670    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.946896    7.360313   10.016198    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.347918    4.927209   10.012883    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.771704    7.361441   10.002849    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201260    8.210338   12.351764    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781513    5.723478   12.304262    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378148    8.195773   12.296498    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944044    5.734084   12.290295    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.402327    6.558278   14.615643    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.823265    9.036932   14.631319    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221857    6.559602   14.647343    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.636390    9.025384   14.614803    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.386581    0.017073   16.929562    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.625510    7.393783   17.009075    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.530844    0.016786   16.931429    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805941    7.392761   16.963291    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395624    0.004512   10.013935    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.784725    2.432327    9.941853    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.856081   -0.016795   10.016655    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288941    2.446085   10.005767    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.716251    3.249800   12.340421    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274333    0.836433   12.317990    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212082    3.248003   12.339577    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794899    0.810401   12.340635    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200119    1.650553   14.636663    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629750    4.069162   14.647806    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712947    1.655466   14.635013    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.105044    4.084930   14.612774    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523817    4.903215   16.961782    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128380    2.438421   16.933699    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.710737    4.894175   17.009268    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274011    2.437902   16.934281    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.188948    4.908782    9.912912    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.648907    7.396286    9.915765    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.743614    4.894167    9.917436    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.148503    7.386749   10.011913    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528006    8.188141   12.308506    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.150267    5.733143   12.323546    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.073547    8.218975   12.336369    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.638465    5.731032   12.359738    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.073185    6.570210   14.633030    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453598    9.018742   14.631904    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.502013    6.555207   14.614611    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.943902    9.044914   14.622297    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722610    0.024491   16.951801    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.937345    7.384802   17.058079    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844351    0.021278   16.952006    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.124953    7.388527   16.944392    ( 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 09:50:08  -187.308424  -2.30
iter:   2 09:52:30  -187.628874  -2.40  -2.26
iter:   3 09:54:55  -187.347929c -2.71  -2.26
iter:   4 09:58:01  -185.918697  -3.48  -2.23
iter:   5 10:00:25  -185.890537  -4.20  -2.97
iter:   6 10:02:46  -185.883866c -4.30  -3.09
iter:   7 10:05:19  -185.879742c -4.69  -3.14
iter:   8 10:07:52  -185.874541c -4.68  -3.28
iter:   9 10:10:22  -185.873858c -5.12  -3.41
iter:  10 10:12:55  -185.873641c -5.45  -3.51
iter:  11 10:15:28  -185.876198c -5.63  -3.55
iter:  12 10:18:02  -185.873190c -5.78  -3.46
iter:  13 10:20:25  -185.873473c -5.64  -3.71
iter:  14 10:22:47  -185.873266c -6.13  -3.82
iter:  15 10:25:24  -185.873375c -6.44  -3.91
iter:  16 10:28:07  -185.873287c -6.50  -3.96
iter:  17 10:30:41  -185.873872c -6.17  -4.00
iter:  18 10:33:28  -185.873144c -6.44  -3.89
iter:  19 10:36:20  -185.873085c -6.88  -4.13c
iter:  20 10:39:36  -185.872960c -6.85  -4.31c
iter:  21 10:42:07  -185.873009c -7.21  -4.45c
iter:  22 10:44:37  -185.872968c -7.38  -4.51c
iter:  23 10:47:25  -185.872996c -7.58c -4.56c

Converged after 23 iterations.

Dipole moment: (-28.410385, -1.747903, 0.014167) |e|*Ang

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

Kinetic:       -338.320244
Potential:      +63.969488
External:        +0.000000
XC:             +94.498733
Entropy (-ST):   -3.530850
Local:           -4.255548
--------------------------
Free energy:   -187.638421
Extrapolated:  -185.872996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44603    1.40541
  0   476     -0.43530    1.35961
  0   477     -0.42509    1.31441
  0   478     -0.39474    1.17195

  1   475     -0.38748    1.13648
  1   476     -0.36826    1.04126
  1   477     -0.36183    1.00913
  1   478     -0.34560    0.92807


Fermi level: -0.36001

No gap

Forces in eV/Ang:
  0 Au    0.00057    0.01015   -0.11516
  1 Pd   -0.02080   -0.01978    0.00239
  2 Au    0.01243   -0.02050   -0.06453
  3 Pd    0.01811    0.00984    0.03027
  4 Pd    0.02399   -0.01949   -0.00355
  5 Pd   -0.02553    0.00629   -0.03736
  6 Pd    0.01722   -0.00054    0.06833
  7 Pd   -0.02434   -0.03656   -0.08659
  8 Pd    0.04254    0.05376   -0.05067
  9 Au    0.03212    0.02761    0.05720
 10 Pd   -0.03517    0.03759   -0.02272
 11 Pd   -0.06606    0.06422    0.02239
 12 Pd    0.00397   -0.00708    0.00401
 13 Pd   -0.02840    0.00377    0.00125
 14 Au   -0.01827   -0.01647    0.12607
 15 Pd    0.00878   -0.01989   -0.01722
 16 Pd   -0.01086   -0.00491   -0.04128
 17 Pd   -0.01370    0.01068   -0.01916
 18 Pd   -0.00040   -0.02634   -0.02047
 19 Pd    0.02985    0.02703    0.00565
 20 Pd    0.03993   -0.01565   -0.09549
 21 Pd    0.04652   -0.00832    0.02143
 22 Pd   -0.01131    0.03577    0.04058
 23 Pd    0.02932   -0.00127    0.12889
 24 Au   -0.03117   -0.01266    0.07895
 25 Pd   -0.07348   -0.04148   -0.01473
 26 Pd    0.03693   -0.00729    0.01765
 27 Pd    0.01316   -0.04064    0.03330
 28 Pd   -0.02375    0.00527   -0.00942
 29 Au    0.01394    0.02382    0.12781
 30 Pd    0.02625   -0.00751    0.00304
 31 Pd   -0.04957    0.01306    0.02561
 32 Pd   -0.02636   -0.00292    0.04928
 33 Au    0.00374    0.01754   -0.10070
 34 Pd    0.00427   -0.00739    0.03339
 35 Pd   -0.01247    0.03434    0.02639
 36 Pd   -0.04471    0.06046   -0.05398
 37 Pd    0.03207   -0.01462    0.00083
 38 Pd    0.00639    0.03590   -0.10575
 39 Pd    0.01639    0.03855   -0.00145
 40 Pd    0.02030   -0.02934   -0.04297
 41 Pd    0.01986    0.05342    0.00077
 42 Pd   -0.03390   -0.03520   -0.01981
 43 Pd   -0.00177    0.04381    0.02091
 44 Pd    0.01874   -0.01431   -0.02493
 45 Pd    0.01358    0.01046   -0.01666
 46 Au    0.00037   -0.00321    0.11568
 47 Pd    0.00457   -0.05046    0.01571
 48 Au    0.03556   -0.00968   -0.12440
 49 Au    0.00348   -0.01409   -0.07351
 50 Au   -0.01710    0.01857   -0.09768
 51 Pd   -0.00845   -0.02231    0.01865
 52 Pd    0.01706    0.01917    0.08220
 53 Pd   -0.08084   -0.01952   -0.03494
 54 Pd   -0.05362   -0.05490   -0.03667
 55 Au    0.01523   -0.00718   -0.09921
 56 Pd   -0.04565   -0.02771    0.06419
 57 Pd    0.03149   -0.00220   -0.00224
 58 Pd    0.08020    0.01561    0.06415
 59 Au    0.03300   -0.05598    0.06613
 60 Pd   -0.02076   -0.00725   -0.00743
 61 Au    0.01317    0.01105    0.12129
 62 Pd    0.01063   -0.01714    0.02256
 63 Pd   -0.00627    0.01504    0.00964

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.679747    0.003042    9.916283    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128632    2.458741   10.013607    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.547069    0.026539    9.925141    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951183    2.479421   10.029298    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381713    3.266106   12.317520    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963017    0.832201   12.334459    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531444    3.267570   12.306057    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120902    0.829762   12.336411    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536113    1.624126   14.620524    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.944140    4.071790   14.633507    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386188    1.620141   14.624572    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.816158    4.074794   14.621825    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213324    4.894291   16.941804    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802983    2.434939   16.931022    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.396593    4.883148   17.087419    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948530    2.418745   16.946047    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.559232    4.911626   10.010598    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.942997    7.360582   10.015546    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.343308    4.924326   10.011954    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.773601    7.364804   10.004910    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206741    8.211237   12.338271    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789006    5.717983   12.300672    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375451    8.205134   12.297151    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946038    5.733663   12.306568    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.394632    6.555700   14.633518    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814476    9.035029   14.630878    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.230017    6.560390   14.657025    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639248    9.020398   14.619338    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383952    0.020101   16.924544    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.627933    7.399781   17.035237    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.533928    0.018323   16.928821    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797925    7.397295   16.967746    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.394702    0.005318   10.024264    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.783808    2.431266    9.919467    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855292   -0.020158   10.024832    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287079    2.450769   10.011791    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.711171    3.257183   12.333319    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.278241    0.835860   12.316045    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211957    3.250174   12.321883    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797612    0.816107   12.342309    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200805    1.646666   14.632474    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634648    4.072909   14.654521    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709097    1.652843   14.634382    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.100538    4.089660   14.614618    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525985    4.899307   16.958457    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131599    2.437241   16.928140    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.710729    4.891644   17.033717    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273533    2.427392   16.933374    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.194080    4.907499    9.884665    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.651775    7.393560    9.895658    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.743365    4.896755    9.893871    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150374    7.384752   10.016969    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530359    8.191466   12.319463    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.140000    5.728688   12.315366    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.066509    8.213646   12.330629    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.642371    5.729232   12.339915    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068107    6.568726   14.648037    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.456714    9.020117   14.633186    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.513836    6.558987   14.624279    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.947348    9.037752   14.633730    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722016    0.026381   16.949597    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.938634    7.387112   17.088169    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.843165    0.021997   16.954690    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.123167    7.393133   16.944223    ( 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 10:51:20  -186.455485  -2.52
iter:   2 10:54:04  -186.125102  -2.84  -2.43
iter:   3 10:56:27  -185.992052c -3.73  -2.74
iter:   4 10:58:40  -185.947228c -4.16  -2.81
iter:   5 11:00:55  -185.917897c -4.52  -2.93
iter:   6 11:03:06  -185.913173c -4.61  -3.21
iter:   7 11:05:28  -185.912021c -5.03  -3.35
iter:   8 11:07:54  -185.911242c -5.27  -3.44
iter:   9 11:10:08  -185.910783c -5.60  -3.51
iter:  10 11:12:16  -185.915905c -5.44  -3.60
iter:  11 11:14:32  -185.911114c -5.46  -3.40
iter:  12 11:16:41  -185.910413c -6.01  -3.67
iter:  13 11:18:58  -185.910433c -6.38  -3.83
iter:  14 11:21:09  -185.910354c -6.48  -3.87
iter:  15 11:23:16  -185.910191c -6.33  -3.95
iter:  16 11:25:27  -185.910481c -6.44  -4.00
iter:  17 11:27:48  -185.910148c -6.71  -4.00
iter:  18 11:29:57  -185.910043c -6.89  -4.15c
iter:  19 11:32:09  -185.910036c -7.14  -4.27c
iter:  20 11:34:38  -185.910017c -7.11  -4.35c
iter:  21 11:37:04  -185.909969c -7.41c -4.43c

Converged after 21 iterations.

Dipole moment: (-28.982236, -2.330976, 0.015078) |e|*Ang

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

Kinetic:       -343.648199
Potential:      +68.381974
External:        +0.000000
XC:             +95.393200
Entropy (-ST):   -3.524237
Local:           -4.274826
--------------------------
Free energy:   -187.672087
Extrapolated:  -185.909969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44968    1.39930
  0   476     -0.44033    1.35929
  0   477     -0.42731    1.30129
  0   478     -0.39846    1.16520

  1   475     -0.39214    1.13431
  1   476     -0.37248    1.03680
  1   477     -0.36519    1.00037
  1   478     -0.35070    0.92802


Fermi level: -0.36512

No gap

Forces in eV/Ang:
  0 Au   -0.00951   -0.00599   -0.05635
  1 Pd   -0.01787    0.01756   -0.01763
  2 Au    0.01978   -0.02572   -0.04359
  3 Pd    0.00089   -0.01156   -0.01168
  4 Pd    0.02078    0.01977    0.00476
  5 Pd   -0.02404   -0.04307   -0.01140
  6 Pd   -0.00233    0.04970    0.06895
  7 Pd   -0.01733   -0.01398   -0.04919
  8 Pd   -0.02188    0.00233   -0.05718
  9 Au    0.00068    0.00007    0.01063
 10 Pd   -0.00988    0.01317   -0.04089
 11 Pd    0.02151    0.04111   -0.00290
 12 Pd   -0.01101    0.00907    0.02317
 13 Pd   -0.01273    0.02128    0.00212
 14 Au   -0.00179   -0.00067    0.08334
 15 Pd    0.00844    0.01390    0.01926
 16 Pd   -0.01686   -0.00583    0.00183
 17 Pd    0.01571   -0.00245    0.02122
 18 Pd    0.03589    0.01209    0.00460
 19 Pd    0.01259   -0.00328    0.00150
 20 Pd    0.01042   -0.03411   -0.02127
 21 Pd    0.01471    0.05320    0.06035
 22 Pd    0.01720   -0.04506    0.03361
 23 Pd    0.02214    0.00564    0.04389
 24 Au    0.08500   -0.00166    0.00503
 25 Pd    0.02361   -0.04154   -0.06082
 26 Pd   -0.00711    0.00311   -0.05505
 27 Pd   -0.02811   -0.03521   -0.01602
 28 Pd   -0.00183   -0.00848    0.01962
 29 Au   -0.02508   -0.01735    0.07689
 30 Pd   -0.00608   -0.02257   -0.00494
 31 Pd    0.00466   -0.01174    0.03631
 32 Pd   -0.02294   -0.00765    0.00944
 33 Au    0.00780    0.01730   -0.05478
 34 Pd    0.00518    0.01296    0.01131
 35 Pd    0.00128    0.00138   -0.03268
 36 Pd   -0.00910    0.02047   -0.01173
 37 Pd    0.03591   -0.01671    0.01545
 38 Pd   -0.00553    0.05243   -0.01101
 39 Pd   -0.00437    0.01164   -0.01920
 40 Pd    0.01905    0.03621   -0.05871
 41 Pd   -0.03178    0.04669   -0.06380
 42 Pd    0.00378   -0.00586   -0.07638
 43 Pd    0.01862    0.04827    0.00998
 44 Pd   -0.00241    0.01541    0.01546
 45 Pd    0.00378    0.01459   -0.00905
 46 Au    0.00371    0.00090    0.06175
 47 Pd    0.00028   -0.00259    0.02277
 48 Au   -0.03020    0.01204   -0.08334
 49 Au   -0.00999    0.01862   -0.06575
 50 Au    0.01693   -0.01415   -0.08625
 51 Pd   -0.01118   -0.01043    0.00683
 52 Pd   -0.01726   -0.02541    0.06298
 53 Pd   -0.00009    0.01387    0.03965
 54 Pd   -0.00960   -0.03493    0.02623
 55 Au   -0.03796    0.01113    0.02264
 56 Pd   -0.01552   -0.03524   -0.01026
 57 Pd    0.00463   -0.02233   -0.03701
 58 Pd   -0.03597   -0.00857    0.03759
 59 Au    0.00354   -0.01322    0.03409
 60 Pd   -0.00637   -0.01415    0.03557
 61 Au   -0.01424   -0.00677    0.09478
 62 Pd    0.00675   -0.03239    0.03990
 63 Pd    0.01933   -0.01244    0.03084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.677714    0.002765    9.895326    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126659    2.458275   10.013821    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548968    0.025594    9.909614    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951545    2.480828   10.033377    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387642    3.266355   12.316109    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958171    0.828072   12.330765    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530400    3.272691   12.314969    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117412    0.825793   12.323715    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534670    1.624915   14.610213    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.948482    4.075020   14.642758    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384380    1.622523   14.618138    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814286    4.081653   14.624008    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213088    4.893376   16.943195    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800518    2.435060   16.928446    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.395161    4.880873   17.116120    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949006    2.415638   16.946560    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.559033    4.910451   10.010400    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.942681    7.359810   10.019452    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.344105    4.925151   10.013520    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775230    7.365684   10.006952    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.210793    8.208651   12.328397    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795556    5.719903   12.301925    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375801    8.206035   12.298145    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948563    5.734061   12.317929    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.399031    6.553408   14.648525    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814812    9.030855   14.623945    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234327    6.562583   14.659054    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.637031    9.013496   14.619651    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.382969    0.021134   16.923219    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.626181    7.400569   17.059400    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534013    0.017211   16.925332    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794209    7.398542   16.974406    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392851    0.005478   10.031625    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.783868    2.431343    9.899615    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854887   -0.020720   10.031672    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.286172    2.453098   10.011135    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708565    3.263135   12.328247    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284628    0.833678   12.315332    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210215    3.257261   12.310003    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.798381    0.820519   12.340466    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202442    1.650006   14.624510    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634204    4.078582   14.653672    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708649    1.652471   14.625466    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.098284    4.097294   14.616910    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526943    4.899019   16.959016    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.134073    2.437413   16.922763    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.710605    4.890152   17.055139    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272871    2.421322   16.934113    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.193344    4.909311    9.858129    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.652766    7.392870    9.875115    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.745160    4.896964    9.869102    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150759    7.382828   10.021364    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529410    8.189788   12.331931    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.135845    5.727454   12.314433    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061943    8.207581   12.330557    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.639751    5.729595   12.327487    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.064252    6.564605   14.657872    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458183    9.018594   14.630140    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.515692    6.560527   14.634789    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.948692    9.031924   14.645370    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722006    0.026393   16.952643    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.937877    7.386817   17.117968    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.842281    0.019480   16.960636    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.124115    7.394373   16.947368    ( 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 11:40:39  -186.116729  -2.75
iter:   2 11:43:07  -186.014312  -3.28  -2.64
iter:   3 11:45:33  -186.028228c -3.93  -2.91
iter:   4 11:48:00  -185.947460c -4.29  -2.78
iter:   5 11:50:25  -185.934137c -4.84  -3.08
iter:   6 11:52:50  -185.930180c -4.74  -3.29
iter:   7 11:55:18  -185.929379c -5.20  -3.46
iter:   8 11:57:46  -185.929214c -5.66  -3.54
iter:   9 12:00:12  -185.929114c -5.74  -3.61
iter:  10 12:02:39  -185.933822c -5.43  -3.63
iter:  11 12:05:13  -185.928645c -5.66  -3.43
iter:  12 12:07:39  -185.928425c -6.32  -3.86
iter:  13 12:10:07  -185.928373c -6.69  -3.95
iter:  14 12:12:34  -185.928346c -6.56  -4.00c
iter:  15 12:15:01  -185.928143c -6.48  -4.11c
iter:  16 12:17:28  -185.928372c -6.60  -4.16c
iter:  17 12:19:57  -185.928158c -6.98  -4.09c
iter:  18 12:22:24  -185.928102c -7.27  -4.32c
iter:  19 12:24:51  -185.928096c -7.42c -4.43c

Converged after 19 iterations.

Dipole moment: (-29.033885, -2.552013, 0.014896) |e|*Ang

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

Kinetic:       -349.250070
Potential:      +73.044305
External:        +0.000000
XC:             +96.315180
Entropy (-ST):   -3.516637
Local:           -4.279193
--------------------------
Free energy:   -187.686415
Extrapolated:  -185.928096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45299    1.39520
  0   476     -0.44503    1.36106
  0   477     -0.42901    1.28951
  0   478     -0.40135    1.15837

  1   475     -0.39626    1.13348
  1   476     -0.37665    1.03623
  1   477     -0.36905    0.99825
  1   478     -0.35456    0.92592


Fermi level: -0.36941

No gap

Forces in eV/Ang:
  0 Au   -0.00619   -0.01685    0.00210
  1 Pd    0.00387    0.02310   -0.01492
  2 Au    0.00158   -0.01405   -0.01197
  3 Pd   -0.00960   -0.01314   -0.01138
  4 Pd   -0.01087    0.02627    0.00388
  5 Pd   -0.01443   -0.02870   -0.00049
  6 Pd    0.00861    0.03216    0.02542
  7 Pd    0.00476    0.00462   -0.03860
  8 Pd   -0.02835   -0.01179   -0.01726
  9 Au   -0.00349   -0.01998   -0.00786
 10 Pd   -0.00396   -0.01933   -0.01989
 11 Pd    0.04899    0.00545    0.00030
 12 Pd   -0.01339    0.00802    0.01966
 13 Pd    0.00565    0.01572   -0.01583
 14 Au    0.00794    0.00692    0.02499
 15 Pd    0.00384    0.02082    0.01109
 16 Pd   -0.00278   -0.00192    0.03304
 17 Pd    0.01368   -0.00276    0.03978
 18 Pd    0.03347    0.01716    0.01964
 19 Pd   -0.00282   -0.00414   -0.01258
 20 Pd   -0.00455   -0.01904   -0.00576
 21 Pd   -0.02371    0.05978    0.04992
 22 Pd    0.00872   -0.06508    0.03404
 23 Pd    0.02250    0.00638    0.00641
 24 Au    0.05957    0.01336   -0.01768
 25 Pd    0.03381   -0.01270   -0.04060
 26 Pd   -0.00738    0.00383   -0.04225
 27 Pd   -0.00934   -0.00956   -0.00410
 28 Pd    0.00501   -0.02184   -0.00091
 29 Au   -0.02023   -0.02609    0.00201
 30 Pd   -0.01756   -0.01777   -0.02389
 31 Pd    0.02947   -0.02030    0.03016
 32 Pd   -0.00725   -0.00888   -0.01560
 33 Au    0.00333    0.01704    0.00093
 34 Pd    0.00705    0.00958    0.00603
 35 Pd    0.00235   -0.01307   -0.04274
 36 Pd    0.00456    0.00786   -0.00388
 37 Pd    0.00462   -0.01573    0.01105
 38 Pd   -0.00101    0.02571    0.01258
 39 Pd   -0.00764   -0.00631   -0.02779
 40 Pd    0.01533    0.02912   -0.02346
 41 Pd   -0.02848    0.02390   -0.05047
 42 Pd    0.01381    0.00166   -0.04374
 43 Pd    0.01201    0.01377    0.02238
 44 Pd   -0.01325    0.01875    0.04220
 45 Pd   -0.01504    0.00559   -0.02050
 46 Au   -0.00780   -0.00728   -0.00496
 47 Pd    0.00293    0.03084   -0.01164
 48 Au   -0.03415    0.00945   -0.02486
 49 Au   -0.00223    0.01629   -0.02739
 50 Au    0.00676   -0.01120   -0.02459
 51 Pd   -0.00564    0.00397    0.00762
 52 Pd   -0.01360   -0.02194    0.01333
 53 Pd    0.01351    0.02672    0.04770
 54 Pd    0.01459   -0.01528    0.03270
 55 Au   -0.01139    0.00900    0.03408
 56 Pd   -0.01703   -0.02155   -0.02814
 57 Pd   -0.02514    0.00635   -0.00909
 58 Pd   -0.04085   -0.01818    0.02276
 59 Au    0.00747    0.01653    0.01287
 60 Pd    0.00593   -0.00820    0.01783
 61 Au   -0.00580   -0.01155    0.03627
 62 Pd   -0.00087   -0.01176    0.01045
 63 Pd   -0.00021   -0.01793    0.03259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.676772    0.000690    9.889422    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126944    2.460119   10.012652    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548989    0.024144    9.903801    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950563    2.480028   10.034020    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388093    3.269071   12.315642    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955009    0.824220   12.329116    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531238    3.277077   12.319413    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117157    0.824921   12.314497    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531423    1.623889   14.605933    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.950437    4.074485   14.645857    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383321    1.620864   14.614564    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.818257    4.084075   14.625500    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211824    4.893860   16.945415    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800541    2.436471   16.925336    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.395217    4.881229   17.127114    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949489    2.416755   16.947367    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.559089    4.909964   10.014313    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943779    7.359386   10.025227    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.347623    4.927018   10.016417    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775435    7.365875   10.006194    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211850    8.206265   12.323407    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795163    5.726186   12.306215    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376271    8.200099   12.301661    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951831    5.734804   12.322381    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.404347    6.554015   14.653547    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817871    9.028795   14.618336    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.235623    6.563904   14.656992    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.636018    9.010398   14.620330    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383109    0.018903   16.921906    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.624046    7.397965   17.066391    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532184    0.015174   16.921116    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795897    7.396686   16.979506    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.391847    0.004708   10.032392    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.784150    2.433161    9.893972    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855494   -0.020058   10.034874    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285894    2.452616   10.006711    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708168    3.266434   12.325510    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286712    0.831097   12.315625    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.209530    3.261961   12.306146    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797968    0.821378   12.336459    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204523    1.653491   14.620476    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631883    4.082544   14.649589    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709915    1.652557   14.619177    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.098116    4.100567   14.620785    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526075    4.900800   16.963840    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132994    2.437835   16.918261    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.709192    4.888827   17.060644    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273075    2.422934   16.932123    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.190443    4.910977    9.847859    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.653160    7.393301    9.866429    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.745354    4.896653    9.859727    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150271    7.382683   10.023912    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528207    8.187375   12.336671    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.135204    5.729681   12.318157    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061784    8.203941   12.333188    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.638712    5.730464   12.324086    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060635    6.561259   14.659444    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.455683    9.019602   14.629313    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.513595    6.559277   14.641273    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.950337    9.031320   14.651157    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722749    0.025589   16.954705    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.937817    7.385241   17.130385    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.841757    0.017946   16.962883    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.123552    7.392930   16.951713    ( 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 12:28:22  -186.023185  -3.21
iter:   2 12:31:05  -185.993273  -3.57  -2.84
iter:   3 12:33:32  -185.994132c -4.16  -3.01
iter:   4 12:35:59  -185.939948c -4.64  -2.90
iter:   5 12:38:26  -185.937746c -5.28  -3.40
iter:   6 12:40:52  -185.936770c -5.32  -3.51
iter:   7 12:43:18  -185.936076c -5.51  -3.65
iter:   8 12:45:44  -185.935892c -5.89  -3.78
iter:   9 12:47:59  -185.935853c -6.22  -3.89
iter:  10 12:50:24  -185.937347c -5.97  -3.93
iter:  11 12:52:49  -185.935771c -6.22  -3.71
iter:  12 12:55:12  -185.935817c -6.66  -4.10c
iter:  13 12:57:20  -185.935764c -7.04  -4.20c
iter:  14 12:59:36  -185.935776c -7.08  -4.25c
iter:  15 13:01:54  -185.935715c -7.18  -4.33c
iter:  16 13:04:23  -185.935778c -7.16  -4.42c
iter:  17 13:06:55  -185.935674c -7.40c -4.31c

Converged after 17 iterations.

Dipole moment: (-28.417231, -2.204395, 0.015342) |e|*Ang

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

Kinetic:       -350.733994
Potential:      +74.241831
External:        +0.000000
XC:             +96.600652
Entropy (-ST):   -3.513317
Local:           -4.287504
--------------------------
Free energy:   -187.692333
Extrapolated:  -185.935674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45423    1.39485
  0   476     -0.44728    1.36516
  0   477     -0.42944    1.28546
  0   478     -0.40225    1.15635

  1   475     -0.39727    1.13195
  1   476     -0.37847    1.03871
  1   477     -0.37068    0.99979
  1   478     -0.35551    0.92410


Fermi level: -0.37072

No gap

Forces in eV/Ang:
  0 Au   -0.00261   -0.00816    0.02488
  1 Pd    0.00654    0.01669   -0.00963
  2 Au   -0.00345   -0.00494   -0.00464
  3 Pd   -0.00315   -0.00884   -0.00369
  4 Pd   -0.01248    0.00314    0.01105
  5 Pd    0.00131   -0.00609   -0.00307
  6 Pd    0.00028    0.00342   -0.00124
  7 Pd    0.00324    0.01279   -0.01658
  8 Pd   -0.00925   -0.00465    0.00102
  9 Au    0.00100   -0.00903    0.00656
 10 Pd   -0.00213   -0.01029   -0.00793
 11 Pd    0.01648   -0.01419   -0.01051
 12 Pd   -0.00585    0.00352    0.01729
 13 Pd    0.00114    0.00037   -0.01859
 14 Au   -0.00057    0.00228   -0.00865
 15 Pd    0.00302    0.00873   -0.00434
 16 Pd   -0.00045    0.00550    0.03585
 17 Pd   -0.00229   -0.00071    0.02661
 18 Pd    0.01121    0.00266    0.01239
 19 Pd   -0.00016    0.00163   -0.02454
 20 Pd    0.00327    0.00263   -0.00694
 21 Pd   -0.00859    0.01797    0.01848
 22 Pd   -0.00258   -0.01350    0.02131
 23 Pd   -0.00525   -0.00300    0.01007
 24 Au    0.00254    0.00338    0.01392
 25 Pd    0.01282    0.01110   -0.01631
 26 Pd   -0.00427    0.00294   -0.01780
 27 Pd    0.00047    0.00761   -0.00610
 28 Pd   -0.00320   -0.01376   -0.00514
 29 Au   -0.00282   -0.01557   -0.01837
 30 Pd   -0.00703   -0.00494   -0.02192
 31 Pd    0.01878   -0.00990    0.01576
 32 Pd   -0.00256   -0.00163   -0.01736
 33 Au   -0.00510    0.00816    0.02310
 34 Pd    0.00731    0.00469    0.00080
 35 Pd    0.00428   -0.00984   -0.02468
 36 Pd    0.01100   -0.00702   -0.00550
 37 Pd   -0.00555   -0.00200   -0.00027
 38 Pd    0.00337   -0.00027    0.00422
 39 Pd   -0.00879   -0.00341   -0.01499
 40 Pd    0.00240   -0.00208   -0.01100
 41 Pd   -0.00377   -0.00009   -0.03164
 42 Pd    0.01204    0.00173   -0.02429
 43 Pd    0.01020   -0.00695    0.00751
 44 Pd   -0.00693    0.00650    0.03576
 45 Pd   -0.01514   -0.00321   -0.01541
 46 Au   -0.01019   -0.00374   -0.02122
 47 Pd    0.00457    0.02069   -0.02344
 48 Au   -0.00681    0.00614    0.00661
 49 Au    0.00320    0.00134   -0.00493
 50 Au   -0.00298    0.00052    0.00894
 51 Pd   -0.00349   -0.00124    0.00439
 52 Pd   -0.00289   -0.00150    0.00941
 53 Pd    0.01484    0.01096    0.03124
 54 Pd    0.01245    0.00943    0.00947
 55 Au   -0.00194    0.00254    0.00119
 56 Pd    0.00355   -0.00089   -0.01623
 57 Pd   -0.00028    0.00411    0.00834
 58 Pd   -0.01265   -0.00417    0.01366
 59 Au   -0.00890    0.00950   -0.00088
 60 Pd    0.00295   -0.00428   -0.00060
 61 Au    0.00187   -0.00131   -0.00175
 62 Pd    0.00214    0.00077   -0.01171
 63 Pd   -0.01077   -0.01123    0.01838

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    64.034    64.034   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    253.607   253.607   1.1% |
Hamiltonian:                                37.620     0.157   0.0% |
 Atomic:                                    11.279     9.204   0.0% |
  XC Correction:                             2.075     2.075   0.0% |
 Calculate atomic Hamiltonians:             19.197    19.197   0.1% |
 Communicate:                                0.240     0.240   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 6.664     6.664   0.0% |
LCAO initialization:                       250.073     0.501   0.0% |
 LCAO eigensolver:                          10.260     0.005   0.0% |
  Calculate projections:                     0.162     0.162   0.0% |
  DenseAtomicCorrection:                     0.105     0.105   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           2.338     2.338   0.0% |
  Potential matrix:                          7.484     7.484   0.0% |
  Sum over cells:                            0.144     0.144   0.0% |
 LCAO to grid:                             237.173   237.173   1.0% |
 Set positions (LCAO WFS):                   2.140     0.459   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.221     1.221   0.0% |
  ST tci:                                    0.369     0.369   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                0.856     0.856   0.0% |
Redistribute:                                0.061     0.061   0.0% |
SCF-cycle:                               21976.496  1467.337   6.5% |--|
 Davidson:                               18096.738  3358.241  14.8% |-----|
  Apply H:                                1644.791  1613.678   7.1% |--|
   HMM T:                                   31.113    31.113   0.1% |
  Subspace diag:                          2938.184     0.047   0.0% |
   calc_h_matrix:                         2123.406   511.867   2.3% ||
    Apply H:                              1611.539  1580.502   7.0% |--|
     HMM T:                                 31.037    31.037   0.1% |
   diagonalize:                             76.383    76.383   0.3% |
   rotate_psi:                             738.347   738.347   3.3% ||
  calc. matrices:                         6490.064  3235.345  14.3% |-----|
   Apply H:                               3254.718  3192.558  14.1% |-----|
    HMM T:                                  62.160    62.160   0.3% |
  diagonalize:                            2311.383  2311.383  10.2% |---|
  rotate_psi:                             1354.076  1354.076   6.0% |-|
 Density:                                 1547.824     0.008   0.0% |
  Atomic density matrices:                   6.169     6.169   0.0% |
  Mix:                                     565.516   565.516   2.5% ||
  Multipole moments:                         0.167     0.167   0.0% |
  Pseudo density:                          975.964   975.956   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              804.391     3.241   0.0% |
  Atomic:                                  202.932   163.555   0.7% |
   XC Correction:                           39.377    39.377   0.2% |
  Calculate atomic Hamiltonians:           440.094   440.094   1.9% ||
  Communicate:                               1.337     1.337   0.0% |
  Poisson:                                   1.744     1.744   0.0% |
  XC 3D grid:                              155.042   155.042   0.7% |
 Orthonormalize:                            60.206     0.004   0.0% |
  calc_s_matrix:                            10.006    10.006   0.0% |
  inverse-cholesky:                          1.417     1.417   0.0% |
  projections:                              32.754    32.754   0.1% |
  rotate_psi_s:                             16.026    16.026   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      92.218    92.218   0.4% |
-------------------------------------------------------------------
Total:                                             22674.968 100.0%

Memory usage: 2.09 GiB
Date: Wed Mar 29 13:07:32 2023
