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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 12:51:09 2023
Arch:   x86_64
Pid:    87885
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: 252.12 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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 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 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 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 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    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 Au     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 12:57:57  -240.571261
iter:   2 13:00:24  -224.380054  -1.30  -1.20
iter:   3 13:02:48  -233.310015  -1.36  -1.26
iter:   4 13:05:13  -214.334826  -1.14  -1.26
iter:   5 13:07:37  -201.935853  -0.77  -1.38
iter:   6 13:09:58  -193.988293  -1.84  -1.71
iter:   7 13:12:21  -188.869788  -1.95  -1.79
iter:   8 13:14:45  -187.427839  -2.34  -1.84
iter:   9 13:17:09  -187.860625  -2.19  -1.94
iter:  10 13:19:31  -186.100465  -2.48  -2.02
iter:  11 13:21:55  -185.898952  -3.18  -2.12
iter:  12 13:24:18  -185.699425c -3.00  -2.17
iter:  13 13:26:41  -185.551547c -2.99  -2.25
iter:  14 13:29:02  -185.541391c -3.24  -2.34
iter:  15 13:31:25  -185.606647c -3.55  -2.43
iter:  16 13:33:48  -185.451318c -3.59  -2.46
iter:  17 13:36:09  -185.415202c -3.69  -2.58
iter:  18 13:38:32  -185.396878c -4.06  -2.74
iter:  19 13:40:54  -185.388313c -4.44  -2.84
iter:  20 13:43:16  -185.383333c -4.49  -2.95
iter:  21 13:45:39  -185.388088c -4.47  -3.02
iter:  22 13:48:01  -185.375581c -4.90  -3.06
iter:  23 13:50:20  -185.372635c -5.03  -3.22
iter:  24 13:52:40  -185.370334c -5.27  -3.35
iter:  25 13:54:59  -185.372344c -5.29  -3.43
iter:  26 13:57:19  -185.370193c -5.76  -3.48
iter:  27 13:59:41  -185.371030c -5.98  -3.56
iter:  28 14:02:03  -185.370173c -5.97  -3.56
iter:  29 14:04:24  -185.370477c -6.21  -3.60
iter:  30 14:06:45  -185.370044c -6.16  -3.66
iter:  31 14:09:08  -185.370690c -6.30  -3.70
iter:  32 14:11:30  -185.370250c -6.49  -3.76
iter:  33 14:13:49  -185.370578c -6.64  -3.76
iter:  34 14:16:12  -185.370436c -6.51  -3.86
iter:  35 14:18:36  -185.370827c -6.58  -3.90
iter:  36 14:20:59  -185.370412c -6.70  -4.01c
iter:  37 14:23:22  -185.370605c -6.97  -4.12c
iter:  38 14:25:44  -185.370365c -7.17  -4.21c
iter:  39 14:28:05  -185.370498c -7.39  -4.18c
iter:  40 14:30:29  -185.370383c -7.46c -4.30c

Converged after 40 iterations.

Dipole moment: (-30.976607, -0.059935, -0.017283) |e|*Ang

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

Kinetic:       -314.871290
Potential:      +44.913913
External:        +0.000000
XC:             +90.558190
Entropy (-ST):   -3.487785
Local:           -4.227304
--------------------------
Free energy:   -187.114276
Extrapolated:  -185.370383

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44276    1.44269
  0   476     -0.41492    1.32424
  0   477     -0.40425    1.27567
  0   478     -0.38680    1.19328

  1   475     -0.36466    1.08486
  1   476     -0.34835    1.00353
  1   477     -0.34181    0.97081
  1   478     -0.32999    0.91193


Fermi level: -0.34765

No gap

Forces in eV/Ang:
  0 Pd   -0.13301    0.10043   -0.05269
  1 Au    0.01475   -0.03442   -0.42291
  2 Pd    0.17188   -0.00339    0.04742
  3 Pd    0.06813   -0.10456    0.06029
  4 Pd   -0.00196   -0.13301    0.20329
  5 Pd    0.02572   -0.01219    0.07903
  6 Pd    0.20406   -0.07571    0.17975
  7 Pd    0.15930    0.00822    0.07995
  8 Pd    0.29819    0.09700   -0.42509
  9 Pd   -0.06917   -0.05268   -0.21868
 10 Pd    0.02698    0.10505   -0.25069
 11 Pd   -0.05561   -0.06628   -0.20768
 12 Pd    0.03142    0.03927    0.02786
 13 Pd    0.11155   -0.03584   -0.07269
 14 Au   -0.00287   -0.01648    0.37563
 15 Pd    0.07083    0.11559   -0.01334
 16 Pd    0.02906    0.06022   -0.05985
 17 Pd   -0.25404    0.07546   -0.08679
 18 Au   -0.11439   -0.19097   -0.45025
 19 Au    0.22191    0.10437   -0.61762
 20 Pd    0.27358    0.06668    0.17439
 21 Pd    0.20486   -0.19868    0.34422
 22 Au   -0.16311    0.09595    0.21396
 23 Pd   -0.06717   -0.10293    0.21495
 24 Pd   -0.00786    0.01046   -0.09221
 25 Pd    0.15459   -0.26946   -0.23801
 26 Pd   -0.21533    0.11648   -0.07154
 27 Pd   -0.13021    0.03301   -0.38002
 28 Au    0.09535    0.20123    0.46035
 29 Pd   -0.22440   -0.14128    0.09382
 30 Au    0.12503   -0.18320    0.49877
 31 Pd    0.06797   -0.11435   -0.06842
 32 Pd   -0.00980    0.02136    0.12435
 33 Pd    0.05279   -0.11589    0.10270
 34 Pd   -0.03448    0.00380    0.11099
 35 Pd   -0.14059    0.00258    0.11354
 36 Pd   -0.12320   -0.06027   -0.11982
 37 Pd   -0.18654    0.07201   -0.08997
 38 Pd   -0.06544   -0.04785   -0.10166
 39 Pd    0.00962   -0.00244    0.05137
 40 Pd   -0.25811   -0.10941   -0.11717
 41 Au   -0.28238    0.00493    0.00829
 42 Au   -0.07927   -0.07549   -0.45983
 43 Pd    0.36145    0.00579   -0.07864
 44 Pd    0.00853   -0.01841   -0.02533
 45 Au    0.14408    0.41864    0.65147
 46 Pd   -0.02781   -0.04435    0.19177
 47 Pd   -0.28668    0.06361    0.17629
 48 Pd    0.20128   -0.13664    0.07049
 49 Pd    0.10406    0.02843    0.06613
 50 Pd   -0.15524    0.09546   -0.02311
 51 Pd    0.00500    0.09669    0.00148
 52 Pd   -0.06859    0.15971    0.01168
 53 Au    0.13850   -0.02068   -0.19918
 54 Pd   -0.08592    0.23333   -0.12038
 55 Pd   -0.22581    0.03451   -0.23266
 56 Au   -0.16359    0.13854   -0.04236
 57 Pd    0.20859    0.23445   -0.34875
 58 Pd    0.32320   -0.01123   -0.05817
 59 Pd   -0.24228   -0.16057   -0.09835
 60 Au   -0.31118   -0.31963    0.63686
 61 Pd    0.00072    0.02354   -0.04277
 62 Pd    0.03776    0.11058   -0.01580
 63 Au    0.22349   -0.11844    0.60213

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688971    0.010043    9.994731    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122512    2.453930    9.957709    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556988   -0.000339   10.004742    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965378    2.446916   10.006029    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377133    3.263195   12.337162    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961137    0.817905   12.324735    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560206    3.268925   12.334808    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136966    0.819946   12.324828    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.569620    1.647948   14.591156    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951648    4.090353   14.611797    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380027    1.648753   14.608596    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790533    4.088992   14.612897    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218000    4.918672   16.953284    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807249    2.453788   16.943228    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377043    4.913096   16.988060    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965647    2.468931   16.949163    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542707    4.920766    9.994015    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.933161    7.379662    9.991321    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.365890    4.895648    9.954975    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.818284    7.382553    9.938238    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.242216    8.197908   12.334272    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816580    5.714001   12.351255    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.361018    8.200835   12.338229    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951848    5.723575   12.338328    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376543    6.554038   14.624445    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.811553    8.983418   14.609864    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193325    6.564640   14.626511    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.620602    9.013665   14.595664    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.386865    0.020123   16.996533    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.611183    7.357988   16.959880    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.552304   -0.018320   17.000374    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802891    7.360681   16.943656    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376350    0.002136   10.012435    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801373    2.445783   10.010270    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861295    0.000380   10.011099    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269448    2.457630   10.011354    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689952    3.270469   12.304851    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264853    0.826325   12.307836    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208315    3.271711   12.306667    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797056    0.818880   12.321970    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.189047    1.627307   14.621948    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.605385    4.096113   14.634494    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.694345    1.630699   14.587682    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.157182    4.096199   14.625801    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540653    4.912904   16.947965    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.135444    2.499236   17.015645    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699491    4.910309   16.969675    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.254839    2.463733   16.968127    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.234986    4.901080   10.007049    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644029    7.374959   10.006613    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686747    4.924290    9.997689    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121536    7.381785   10.000148    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532941    8.207211   12.318001    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.134886    5.731800   12.296914    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043795    8.214573   12.304795    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611041    5.737319   12.293567    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.036028    6.566846   14.629429    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.492011    9.033809   14.598790    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.572121    6.551869   14.627848    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.934337    8.994307   14.623830    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.671154   -0.031963   17.014183    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958637    7.374470   16.946220    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868519    0.011058   16.948917    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.143385    7.360273   17.010710    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:34:08  -199.629625  -1.46
iter:   2 14:36:34  -227.594365  -1.19  -1.76
iter:   3 14:39:01  -190.196740  -1.78  -1.55
iter:   4 14:41:31  -186.831646  -2.47  -2.08
iter:   5 14:44:01  -186.242853  -2.84  -2.34
iter:   6 14:46:31  -185.961897  -3.24  -2.41
iter:   7 14:48:59  -185.824324c -3.36  -2.51
iter:   8 14:51:28  -185.769764c -3.93  -2.63
iter:   9 14:53:55  -185.759298c -3.63  -2.73
iter:  10 14:56:22  -185.711950c -3.98  -2.80
iter:  11 14:58:49  -185.709675c -4.50  -3.01
iter:  12 15:01:17  -185.704225c -4.96  -3.07
iter:  13 15:03:45  -185.705647c -5.01  -3.12
iter:  14 15:06:13  -185.702590c -4.84  -3.17
iter:  15 15:08:41  -185.703066c -5.07  -3.22
iter:  16 15:11:09  -185.700249c -5.10  -3.32
iter:  17 15:13:37  -185.699283c -5.54  -3.35
iter:  18 15:16:04  -185.699134c -5.77  -3.49
iter:  19 15:18:32  -185.698745c -5.60  -3.50
iter:  20 15:21:17  -185.698358c -5.74  -3.63
iter:  21 15:23:46  -185.699299c -5.79  -3.64
iter:  22 15:26:13  -185.697867c -6.14  -3.71
iter:  23 15:28:41  -185.698404c -6.22  -3.84
iter:  24 15:31:11  -185.698017c -6.27  -3.86
iter:  25 15:33:40  -185.698146c -6.50  -3.97
iter:  26 15:36:09  -185.697995c -6.61  -4.00c
iter:  27 15:38:36  -185.698315c -6.91  -4.08c
iter:  28 15:41:06  -185.697864c -6.85  -4.09c
iter:  29 15:43:34  -185.698190c -6.99  -4.11c
iter:  30 15:46:02  -185.698139c -7.21  -4.23c
iter:  31 15:48:28  -185.698215c -7.49c -4.28c

Converged after 31 iterations.

Dipole moment: (-29.100000, 0.235375, -0.027592) |e|*Ang

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

Kinetic:       -332.106858
Potential:      +59.419644
External:        +0.000000
XC:             +92.933937
Entropy (-ST):   -3.496430
Local:           -4.196724
--------------------------
Free energy:   -187.446430
Extrapolated:  -185.698215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44450    1.42455
  0   476     -0.42088    1.32315
  0   477     -0.40898    1.26889
  0   478     -0.39349    1.19562

  1   475     -0.37085    1.08481
  1   476     -0.35837    1.02259
  1   477     -0.34790    0.97026
  1   478     -0.34050    0.93336


Fermi level: -0.35385

No gap

Forces in eV/Ang:
  0 Pd   -0.04185    0.01727    0.03485
  1 Au    0.02186    0.02064   -0.18191
  2 Pd    0.07932    0.00113    0.06755
  3 Pd    0.02926   -0.06571    0.08325
  4 Pd    0.02532   -0.01136   -0.07684
  5 Pd    0.07044    0.02168   -0.07125
  6 Pd    0.01334   -0.04778   -0.15808
  7 Pd    0.07411    0.00290   -0.14860
  8 Pd    0.01842   -0.05603    0.11793
  9 Pd    0.12007    0.03079    0.06175
 10 Pd   -0.00279   -0.04007    0.02687
 11 Pd   -0.12268   -0.01332    0.05058
 12 Pd   -0.03304    0.01622    0.00020
 13 Pd    0.03431    0.04736   -0.09555
 14 Au    0.01387   -0.01509    0.12177
 15 Pd    0.03300    0.02857   -0.09808
 16 Pd    0.00511   -0.01952   -0.03243
 17 Pd   -0.04401    0.02136    0.03830
 18 Au    0.03690    0.01182   -0.10991
 19 Au    0.00850   -0.01634   -0.13812
 20 Pd   -0.02197   -0.03197   -0.14243
 21 Pd   -0.04572    0.01347   -0.11986
 22 Au    0.06262   -0.06085   -0.23078
 23 Pd    0.11795   -0.03462   -0.07545
 24 Pd    0.00154   -0.10213    0.07257
 25 Pd   -0.00432    0.06201    0.15300
 26 Pd   -0.05417   -0.00982    0.00878
 27 Pd    0.05297    0.10516    0.09590
 28 Au    0.05934   -0.02619    0.08510
 29 Pd   -0.01459   -0.04512   -0.01085
 30 Au   -0.07105    0.05129    0.12568
 31 Pd   -0.01060   -0.05750   -0.05182
 32 Pd    0.01562    0.03682    0.06553
 33 Pd   -0.00078   -0.07330    0.08373
 34 Pd   -0.05042    0.00823    0.04308
 35 Pd   -0.05490   -0.00426    0.01544
 36 Pd    0.00860    0.04883   -0.12916
 37 Pd   -0.10728    0.02541   -0.08372
 38 Pd   -0.04789   -0.06009   -0.03516
 39 Pd   -0.03227    0.04258   -0.06343
 40 Pd   -0.05049   -0.00183   -0.05260
 41 Au    0.00622    0.00540   -0.00117
 42 Au    0.05731   -0.09774    0.23627
 43 Pd   -0.00203    0.00507   -0.00060
 44 Pd    0.07197    0.04843   -0.02823
 45 Au   -0.05158   -0.09686    0.17530
 46 Pd   -0.03389    0.01598    0.01708
 47 Pd   -0.02613   -0.02816   -0.00431
 48 Pd   -0.00678   -0.04859    0.01211
 49 Pd    0.07256    0.03781    0.00290
 50 Pd   -0.03835    0.02725   -0.04353
 51 Pd   -0.02206    0.07696   -0.01473
 52 Pd   -0.07428    0.02035   -0.06253
 53 Au   -0.07565    0.02465   -0.01881
 54 Pd    0.04145    0.02739   -0.06117
 55 Pd    0.00383    0.01664   -0.03343
 56 Au    0.07778    0.06235    0.03185
 57 Pd   -0.06827   -0.02269    0.05466
 58 Pd   -0.02250    0.02658    0.03630
 59 Pd   -0.01803    0.02981    0.07387
 60 Au    0.03067    0.06278    0.16248
 61 Pd    0.01758   -0.05656   -0.02207
 62 Pd   -0.04154    0.02555   -0.03607
 63 Au    0.00608    0.01805    0.18594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682814    0.013200    9.997651    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.124989    2.455616    9.933042    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.567575   -0.000267   10.012422    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969347    2.438657   10.015518    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379745    3.260215   12.331900    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968825    0.820000   12.318378    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.564352    3.262923   12.320763    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.146840    0.820359   12.310423    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.575566    1.643420   14.597706    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963226    4.092849   14.615279    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380101    1.645996   14.608012    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776998    4.086709   14.615363    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214981    4.920892   16.953680    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812331    2.458239   16.932290    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378449    4.911302   17.005821    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970043    2.473470   16.938763    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543632    4.919544    9.989828    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.925145    7.382907    9.994141    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.368191    4.894300    9.937442    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.822166    7.382259    9.915505    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.243621    8.195476   12.321785    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.814582    5.712721   12.343413    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.365340    8.195789   12.317069    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963232    5.718578   12.333369    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376597    6.543537   14.630762    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813191    8.986242   14.622593    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.184772    6.565189   14.626459    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624364    9.025068   14.600526    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.394335    0.020111   17.011618    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.606632    7.351378   16.960017    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.546589   -0.015449   17.020205    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802704    7.353145   16.937332    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377846    0.006260   10.020942    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802005    2.436580   10.020382    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855576    0.001289   10.017087    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.261829    2.457222   10.014496    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689184    3.274743   12.289774    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.251154    0.829946   12.297897    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202440    3.264802   12.301630    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793823    0.823284   12.316054    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.180300    1.625639   14.614885    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.602220    4.096742   14.634485    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.699246    1.619494   14.606094    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.161851    4.096806   14.624677    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.548268    4.917701   16.944681    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.132014    2.494795   17.042709    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695583    4.911375   16.974044    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.248245    2.461657   16.970058    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.236997    4.894172   10.009263    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.652995    7.379283   10.007808    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680654    4.928418    9.992841    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119304    7.391110    9.998633    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524275    8.211488   12.311642    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128872    5.734089   12.292265    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046954    8.220578   12.296795    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.608391    5.739519   12.286942    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.041924    6.575214   14.632177    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487714    9.034611   14.599777    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.574141    6.554487   14.630846    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.929187    8.995245   14.630200    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.670148   -0.029737   17.039715    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960478    7.368894   16.943343    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864700    0.015213   16.944946    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.147037    7.360554   17.038217    ( 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 15:52:05  -188.408882  -2.25
iter:   2 15:54:33  -196.864997  -1.89  -2.13
iter:   3 15:57:03  -186.964948  -2.34  -1.85
iter:   4 15:59:33  -185.942493  -3.24  -2.35
iter:   5 16:02:02  -185.807455  -3.79  -2.76
iter:   6 16:04:29  -185.774165c -4.10  -2.93
iter:   7 16:06:56  -185.764633c -4.60  -3.05
iter:   8 16:09:25  -185.758237c -4.51  -3.15
iter:   9 16:11:53  -185.762046c -4.85  -3.29
iter:  10 16:14:23  -185.754318c -5.12  -3.24
iter:  11 16:16:53  -185.754606c -5.48  -3.46
iter:  12 16:19:21  -185.753809c -5.91  -3.49
iter:  13 16:21:51  -185.752731c -5.62  -3.58
iter:  14 16:24:20  -185.753021c -5.79  -3.69
iter:  15 16:26:47  -185.753470c -6.19  -3.74
iter:  16 16:29:16  -185.752841c -6.15  -3.79
iter:  17 16:31:46  -185.752892c -6.19  -3.76
iter:  18 16:34:16  -185.752968c -6.37  -3.97
iter:  19 16:36:44  -185.752648c -6.39  -3.92
iter:  20 16:39:14  -185.752716c -6.52  -4.09c
iter:  21 16:41:41  -185.753004c -6.46  -4.30c
iter:  22 16:44:11  -185.752636c -7.09  -4.26c
iter:  23 16:46:40  -185.752741c -7.31  -4.42c
iter:  24 16:49:08  -185.752729c -7.54c -4.60c

Converged after 24 iterations.

Dipole moment: (-29.680416, -0.312408, -0.034323) |e|*Ang

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

Kinetic:       -334.524608
Potential:      +61.248408
External:        +0.000000
XC:             +93.556179
Entropy (-ST):   -3.498853
Local:           -4.283281
--------------------------
Free energy:   -187.502156
Extrapolated:  -185.752729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44938    1.42469
  0   476     -0.42606    1.32464
  0   477     -0.41239    1.26222
  0   478     -0.39695    1.18899

  1   475     -0.37515    1.08211
  1   476     -0.36281    1.02056
  1   477     -0.35060    0.95955
  1   478     -0.34617    0.93746


Fermi level: -0.35870

No gap

Forces in eV/Ang:
  0 Pd   -0.00051    0.01167   -0.00639
  1 Au   -0.00824    0.01393   -0.13308
  2 Pd    0.01422   -0.00591   -0.01168
  3 Pd    0.02108   -0.00201   -0.00983
  4 Pd    0.00937    0.04273   -0.06432
  5 Pd    0.02343   -0.00008    0.02900
  6 Pd   -0.03704    0.00664   -0.06725
  7 Pd   -0.03060    0.02514   -0.02804
  8 Pd   -0.05680   -0.00721    0.10445
  9 Pd    0.02304    0.00787    0.01256
 10 Pd   -0.00841   -0.05178    0.04281
 11 Pd   -0.02334    0.01028    0.02451
 12 Pd   -0.01596   -0.01245    0.00738
 13 Pd    0.00122    0.03151   -0.03953
 14 Au    0.02059   -0.01475    0.11891
 15 Pd    0.00126   -0.01894   -0.04444
 16 Pd   -0.00239   -0.00401   -0.02147
 17 Pd   -0.00026   -0.01337   -0.00101
 18 Au    0.03084    0.01808   -0.07058
 19 Au   -0.00591   -0.02102   -0.10041
 20 Pd   -0.05362   -0.02147   -0.03756
 21 Pd   -0.04197    0.01914   -0.12841
 22 Au    0.04783   -0.00869   -0.02228
 23 Pd    0.02946   -0.01574   -0.07061
 24 Pd   -0.00702    0.00211   -0.00846
 25 Pd   -0.04957    0.05062    0.05271
 26 Pd    0.03245   -0.01195   -0.04390
 27 Pd    0.02023    0.02895    0.10819
 28 Au   -0.01799   -0.03417    0.04603
 29 Pd    0.02586    0.02031   -0.01818
 30 Au   -0.00742    0.02807    0.08109
 31 Pd   -0.02562    0.00597    0.00766
 32 Pd    0.01954    0.02097   -0.04306
 33 Pd   -0.02462   -0.00915   -0.01950
 34 Pd   -0.02953   -0.00452   -0.04877
 35 Pd    0.00628   -0.00314   -0.05386
 36 Pd    0.03312   -0.03210    0.00635
 37 Pd    0.05270   -0.00855    0.06319
 38 Pd   -0.01221    0.03007    0.05565
 39 Pd   -0.03941   -0.00004    0.02017
 40 Pd    0.03837    0.02385   -0.03776
 41 Au    0.05032   -0.01691   -0.03979
 42 Au    0.03953   -0.00273    0.07810
 43 Pd   -0.04096   -0.05000    0.01218
 44 Pd    0.00669   -0.00334   -0.01120
 45 Au   -0.03130   -0.03077    0.08402
 46 Pd    0.00020    0.00079   -0.02542
 47 Pd    0.02119   -0.01166   -0.01957
 48 Pd   -0.04476   -0.00558   -0.02097
 49 Pd    0.02729    0.01040   -0.04999
 50 Pd    0.01093    0.01103   -0.06594
 51 Pd   -0.00811    0.01567   -0.05285
 52 Pd    0.00485   -0.03083    0.02696
 53 Au    0.00245    0.00222    0.01633
 54 Pd    0.00911   -0.02067    0.04442
 55 Pd    0.01902    0.00255    0.05944
 56 Au    0.03976    0.01793    0.03742
 57 Pd   -0.06513   -0.05118    0.08571
 58 Pd   -0.06849    0.02135   -0.01014
 59 Pd    0.07028    0.01571   -0.00572
 60 Au    0.01629    0.02660    0.11292
 61 Pd    0.02187   -0.00414    0.01301
 62 Pd   -0.01081   -0.00516   -0.01145
 63 Au   -0.02790    0.01254    0.09930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679676    0.016550    9.997564    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.124875    2.457945    9.903251    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.574458   -0.001065   10.013970    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974095    2.434696   10.018067    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381986    3.264157   12.322349    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975035    0.820700   12.320417    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562032    3.261151   12.307398    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147276    0.823987   12.301690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.571771    1.641309   14.611922    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970286    4.094548   14.617023    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379139    1.638520   14.612175    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.768446    4.086874   14.618420    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211862    4.920251   16.954996    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815039    2.463987   16.922399    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.381763    4.908526   17.030831    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.972264    2.473252   16.928748    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543820    4.918891    9.984992    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.920646    7.382732    9.994552    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.372590    4.895156    9.918671    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.824095    7.379890    9.889758    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.238423    8.192030   12.313018    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809303    5.713701   12.324981    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.372527    8.193279   12.307378    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.971105    5.713973   12.323140    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375614    6.539967   14.631431    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807941    8.992632   14.633147    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.184756    6.564440   14.620042    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627769    9.033460   14.614883    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.395223    0.016615   17.026187    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.607158    7.350861   16.958134    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.544169   -0.011615   17.041546    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.799536    7.350485   16.935620    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381009    0.010781   10.018969    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799192    2.431227   10.022092    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849218    0.001034   10.013318    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.259027    2.456656   10.008986    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.692698    3.271614   12.284320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.252145    0.830548   12.302280    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.198205    3.266046   12.306746    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787302    0.824907   12.316893    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.180771    1.627634   14.606425    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.606261    4.094700   14.629106    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.706003    1.614505   14.620943    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.160105    4.090251   14.625462    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.552070    4.918930   16.941782    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.127304    2.491371   17.068034    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693992    4.911624   16.973322    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.247011    2.459663   16.969133    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.232813    4.890041   10.007640    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.660662    7.382478   10.001824    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.678971    4.932015    9.981911    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117395    7.397285    9.990872    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.521305    8.209807   12.313012    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.127766    5.735125   12.291602    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048877    8.221353   12.299167    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.608687    5.740888   12.291223    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.048594    6.581582   14.638056    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478442    9.029292   14.609806    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.567433    6.558308   14.630245    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.935440    8.996806   14.631227    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.670189   -0.027134   17.068320    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964150    7.366386   16.943795    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862021    0.016701   16.941812    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.145891    7.361682   17.065502    ( 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 16:52:46  -186.543039  -2.54
iter:   2 16:55:15  -187.726288  -2.56  -2.36
iter:   3 16:57:41  -186.520880  -2.85  -2.21
iter:   4 17:00:08  -185.812374  -3.82  -2.41
iter:   5 17:02:34  -185.798980  -4.52  -3.05
iter:   6 17:05:03  -185.793153c -4.41  -3.13
iter:   7 17:07:31  -185.787998c -4.91  -3.22
iter:   8 17:09:56  -185.785188c -4.92  -3.37
iter:   9 17:12:23  -185.784311c -5.49  -3.51
iter:  10 17:14:54  -185.786541c -5.65  -3.57
iter:  11 17:17:20  -185.784293c -5.64  -3.56
iter:  12 17:19:49  -185.783822c -5.89  -3.64
iter:  13 17:22:16  -185.783756c -6.14  -3.89
iter:  14 17:24:45  -185.783687c -6.52  -3.95
iter:  15 17:27:12  -185.783505c -6.63  -4.05c
iter:  16 17:29:40  -185.783826c -6.69  -4.04c
iter:  17 17:32:10  -185.783361c -6.76  -4.12c
iter:  18 17:34:39  -185.783413c -7.03  -4.18c
iter:  19 17:37:08  -185.783386c -7.23  -4.34c
iter:  20 17:39:37  -185.783313c -7.02  -4.42c
iter:  21 17:42:04  -185.783296c -7.37  -4.54c
iter:  22 17:44:33  -185.783430c -7.55c -4.60c

Converged after 22 iterations.

Dipole moment: (-30.585065, -0.676213, -0.034921) |e|*Ang

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

Kinetic:       -340.072614
Potential:      +65.828140
External:        +0.000000
XC:             +94.499599
Entropy (-ST):   -3.493329
Local:           -4.291890
--------------------------
Free energy:   -187.530094
Extrapolated:  -185.783430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45321    1.42381
  0   476     -0.43062    1.32693
  0   477     -0.41647    1.26235
  0   478     -0.39937    1.18112

  1   475     -0.37786    1.07542
  1   476     -0.36547    1.01362
  1   477     -0.35301    0.95139
  1   478     -0.34835    0.92816


Fermi level: -0.36274

No gap

Forces in eV/Ang:
  0 Pd    0.00788    0.00094   -0.01873
  1 Au   -0.01176    0.00288   -0.06098
  2 Pd   -0.01640   -0.00330   -0.02721
  3 Pd   -0.00901    0.02701   -0.05050
  4 Pd   -0.01575    0.03076   -0.00790
  5 Pd   -0.04741   -0.01136    0.06678
  6 Pd   -0.03206   -0.00115    0.00472
  7 Pd   -0.01816    0.03124    0.01997
  8 Pd   -0.04668    0.01736    0.01759
  9 Pd   -0.03797    0.00380   -0.03106
 10 Pd   -0.00286   -0.00627    0.01170
 11 Pd    0.02176    0.04363   -0.01212
 12 Pd    0.01771   -0.00259   -0.02691
 13 Pd   -0.01157   -0.01869   -0.01030
 14 Au   -0.00395    0.00483    0.05477
 15 Pd   -0.01325   -0.01834    0.00781
 16 Pd   -0.00457    0.00520   -0.02625
 17 Pd    0.01566   -0.00980   -0.01794
 18 Au   -0.00802    0.00638   -0.06473
 19 Au   -0.00295    0.01328   -0.06152
 20 Pd   -0.01709    0.01368    0.02253
 21 Pd   -0.00686    0.01732   -0.06078
 22 Au    0.01440    0.00892    0.03145
 23 Pd   -0.03136    0.00010   -0.03032
 24 Pd   -0.00574    0.01539   -0.03022
 25 Pd   -0.00105   -0.00075    0.00516
 26 Pd    0.02373    0.00667   -0.04291
 27 Pd   -0.06143   -0.02510    0.04439
 28 Au   -0.02691   -0.00097    0.04202
 29 Pd   -0.00125    0.02546   -0.00626
 30 Au    0.00504   -0.01061    0.05022
 31 Pd   -0.00051    0.02739    0.00847
 32 Pd    0.00606   -0.01037   -0.04677
 33 Pd    0.00397    0.02639   -0.04238
 34 Pd    0.00884   -0.00274   -0.01918
 35 Pd    0.01284    0.00252   -0.02231
 36 Pd    0.02574   -0.03664   -0.01249
 37 Pd    0.05008   -0.01891    0.03840
 38 Pd    0.02125    0.03438    0.00671
 39 Pd    0.01320   -0.02898    0.03808
 40 Pd    0.04061   -0.01049   -0.00807
 41 Au    0.02989    0.00471   -0.00290
 42 Au    0.01126    0.02735    0.01355
 43 Pd   -0.00287   -0.03757    0.00992
 44 Pd   -0.02073   -0.01787   -0.01599
 45 Au   -0.00282    0.02474    0.04089
 46 Pd    0.00971   -0.00833   -0.03075
 47 Pd    0.02091    0.00512   -0.01986
 48 Pd   -0.00186    0.00408   -0.01929
 49 Pd   -0.00728   -0.01227   -0.02920
 50 Pd    0.01197    0.00212   -0.02136
 51 Pd    0.00254   -0.02091   -0.02510
 52 Pd    0.04099   -0.00587    0.03068
 53 Au    0.01417   -0.01921   -0.01332
 54 Pd   -0.03247   -0.02575    0.03749
 55 Pd    0.02522   -0.00398    0.00463
 56 Au   -0.00461   -0.03627    0.03297
 57 Pd    0.02079   -0.00540    0.06473
 58 Pd   -0.02236   -0.00091    0.00019
 59 Pd    0.04206   -0.00356   -0.00091
 60 Au   -0.00791   -0.00714    0.06180
 61 Pd   -0.00196    0.01505    0.00248
 62 Pd    0.01184   -0.01318   -0.01573
 63 Au   -0.00301   -0.01302    0.04262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.678549    0.018235    9.995691    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.123811    2.459380    9.881375    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.576410   -0.001705   10.012439    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974960    2.435496   10.013962    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380992    3.268803   12.317381    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971842    0.819817   12.328634    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.557846    3.259088   12.301052    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147212    0.829373   12.298619    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.565548    1.642003   14.619905    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969688    4.096176   14.614142    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.378497    1.635006   14.614897    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.765997    4.092517   14.618260    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212788    4.920260   16.951621    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815287    2.463942   16.915784    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.382388    4.908074   17.048937    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.972012    2.471682   16.924738    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543436    4.919105    9.979091    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.919896    7.382075    9.992915    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.373224    4.896069    9.900828    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.824971    7.381013    9.869449    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234877    8.192431   12.310712    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806366    5.716207   12.309618    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377553    8.192558   12.303869    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.971587    5.711658   12.314923    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374584    6.538576   14.629023    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806788    8.995034   14.639897    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.186086    6.565241   14.612465    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621037    9.034877   14.626204    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.393480    0.015454   17.039169    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.606134    7.352745   16.956749    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.542734   -0.011286   17.058533    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798578    7.351852   16.934836    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383032    0.011474   10.013968    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799171    2.431366   10.019044    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.847461    0.000813   10.011120    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.258315    2.456765   10.005193    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697086    3.266819   12.277487    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.256100    0.828903   12.306313    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.198703    3.269471   12.307760    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786713    0.822356   12.320914    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.184576    1.626316   14.601495    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.610877    4.095011   14.627357    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.710562    1.614331   14.631547    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.160172    4.083496   14.626826    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.552023    4.917954   16.938004    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.124760    2.492550   17.086411    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693993    4.910819   16.969782    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.248194    2.459313   16.966467    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231868    4.887946   10.005033    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.663732    7.382620    9.996490    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.678812    4.934177    9.974989    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116710    7.398166    9.985037    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524186    8.209527   12.316041    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.127853    5.733280   12.288541    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045658    8.219269   12.303088    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611806    5.741199   12.291436    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.051220    6.580078   14.644875    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477815    9.027238   14.621907    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.562891    6.559800   14.630927    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.941782    8.997055   14.633043    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.669073   -0.026681   17.090073    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.965250    7.366447   16.943559    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862024    0.016185   16.937831    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.145936    7.360294   17.084759    ( 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 17:48:11  -186.253194  -2.82
iter:   2 17:50:42  -187.968928  -2.74  -2.48
iter:   3 17:53:13  -186.016163  -3.05  -2.18
iter:   4 17:55:44  -185.814273  -3.91  -2.71
iter:   5 17:58:10  -185.804710c -4.49  -3.16
iter:   6 18:00:38  -185.799823c -4.86  -3.26
iter:   7 18:03:06  -185.799086c -4.95  -3.39
iter:   8 18:05:34  -185.797240c -5.40  -3.54
iter:   9 18:08:03  -185.797579c -5.97  -3.65
iter:  10 18:10:33  -185.796800c -5.98  -3.69
iter:  11 18:13:02  -185.797395c -5.72  -3.73
iter:  12 18:15:31  -185.796480c -6.22  -3.91
iter:  13 18:18:01  -185.796678c -6.56  -3.96
iter:  14 18:20:33  -185.796381c -6.69  -4.10c
iter:  15 18:23:02  -185.796557c -6.64  -4.19c
iter:  16 18:25:34  -185.796280c -7.00  -4.26c
iter:  17 18:28:03  -185.796336c -7.19  -4.40c
iter:  18 18:30:33  -185.796261c -7.50c -4.48c

Converged after 18 iterations.

Dipole moment: (-31.265407, -0.689787, -0.036650) |e|*Ang

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

Kinetic:       -345.388994
Potential:      +70.283485
External:        +0.000000
XC:             +95.342725
Entropy (-ST):   -3.488080
Local:           -4.289436
--------------------------
Free energy:   -187.540301
Extrapolated:  -185.796261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45687    1.42218
  0   476     -0.43466    1.32682
  0   477     -0.42084    1.26379
  0   478     -0.40283    1.17821

  1   475     -0.38137    1.07271
  1   476     -0.36825    1.00722
  1   477     -0.35653    0.94866
  1   478     -0.35062    0.91925


Fermi level: -0.36681

No gap

Forces in eV/Ang:
  0 Pd    0.01215   -0.00404   -0.01266
  1 Au   -0.00483   -0.01028   -0.00253
  2 Pd   -0.02189    0.00881   -0.00751
  3 Pd   -0.01711    0.01516   -0.02536
  4 Pd   -0.01352   -0.00689    0.00975
  5 Pd   -0.03042   -0.00423    0.02677
  6 Pd   -0.01044   -0.00460    0.01475
  7 Pd   -0.02191    0.01450    0.02557
  8 Pd   -0.01374    0.01302    0.00343
  9 Pd   -0.03099    0.00148   -0.02025
 10 Pd    0.00203    0.01854   -0.00888
 11 Pd    0.03009    0.03110   -0.02188
 12 Pd    0.01108    0.00290   -0.02774
 13 Pd   -0.01042   -0.02436    0.00558
 14 Au   -0.00915    0.00714   -0.01361
 15 Pd   -0.01544   -0.00103    0.02354
 16 Pd   -0.00332    0.00419   -0.02045
 17 Pd    0.02048    0.00292   -0.01656
 18 Au   -0.01678    0.00132   -0.03146
 19 Au   -0.00048    0.02186   -0.01310
 20 Pd    0.00155    0.01816    0.01684
 21 Pd    0.01065    0.01277   -0.01782
 22 Au    0.00134    0.01271    0.03421
 23 Pd   -0.04403    0.01259   -0.00381
 24 Pd   -0.00577    0.00679   -0.01557
 25 Pd   -0.00112   -0.01146   -0.00386
 26 Pd    0.00210   -0.00108   -0.02399
 27 Pd   -0.03608   -0.03741    0.00985
 28 Au   -0.01244    0.00747    0.01751
 29 Pd   -0.00794    0.01022    0.01062
 30 Au   -0.00333   -0.00431    0.01362
 31 Pd    0.00377    0.01015   -0.00142
 32 Pd   -0.00648   -0.01328    0.00240
 33 Pd    0.00809    0.02329   -0.01962
 34 Pd    0.02156   -0.00042    0.00758
 35 Pd    0.01276   -0.00435   -0.00142
 36 Pd    0.00414   -0.02689   -0.00214
 37 Pd    0.03795   -0.00555    0.01498
 38 Pd    0.02447    0.00948   -0.00372
 39 Pd    0.00982   -0.02252    0.01802
 40 Pd    0.02404    0.00662    0.00509
 41 Au   -0.00386   -0.00705   -0.02264
 42 Au   -0.01061    0.01437   -0.01897
 43 Pd    0.01155   -0.00301   -0.00516
 44 Pd   -0.01391   -0.01481   -0.00913
 45 Au    0.01808    0.02496    0.01284
 46 Pd    0.00994   -0.00349    0.00360
 47 Pd   -0.00058    0.00959    0.00151
 48 Pd    0.01426    0.01770   -0.01670
 49 Pd   -0.02926   -0.01020   -0.00185
 50 Pd    0.00871   -0.01080   -0.00092
 51 Pd    0.01111   -0.01796    0.00962
 52 Pd    0.02024   -0.00162    0.02439
 53 Au    0.01212   -0.00314    0.00600
 54 Pd   -0.01821   -0.00791    0.03814
 55 Pd    0.01664   -0.00654   -0.01351
 56 Au    0.00115   -0.01216   -0.00278
 57 Pd    0.01673   -0.00492    0.02262
 58 Pd    0.00202   -0.01036    0.00226
 59 Pd    0.03260   -0.01300    0.00696
 60 Au   -0.00979   -0.01410    0.01162
 61 Pd   -0.01084    0.00794   -0.00436
 62 Pd    0.01198   -0.01039    0.00774
 63 Au    0.00294   -0.01367    0.00360

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679657    0.018086    9.994148    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.123195    2.458550    9.876266    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.574541   -0.000708   10.011761    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973231    2.437022   10.010834    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379420    3.268769   12.316860    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968274    0.819355   12.332591    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555773    3.257922   12.300302    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.144830    0.832050   12.299990    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562673    1.643164   14.623152    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966875    4.096907   14.611934    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.378583    1.636206   14.614746    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.768344    4.097152   14.616176    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213934    4.920673   16.947713    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814231    2.461450   16.914664    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.381540    4.908724   17.050991    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970279    2.471409   16.926131    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542980    4.919438    9.975411    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.922161    7.382413    9.990994    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.371736    4.896669    9.893551    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.824922    7.383595    9.863875    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.233977    8.194347   12.311042    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806589    5.718475   12.303498    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.379248    8.193441   12.305518    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967305    5.712628   12.312239    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373709    6.538397   14.627371    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806127    8.994853   14.641993    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.186379    6.565002   14.608358    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.616228    9.031372   14.630515    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.392031    0.015721   17.043719    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.605154    7.354097   16.957650    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.541420   -0.011107   17.063609    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798669    7.352939   16.934209    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382722    0.010293   10.013841    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800025    2.433728   10.016707    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849389    0.000775   10.011823    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.259484    2.456187   10.004304    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698507    3.263106   12.275336    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.260860    0.828106   12.308393    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201423    3.270797   12.307466    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787411    0.819548   12.323248    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.188031    1.627128   14.600935    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.611498    4.094139   14.624099    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.710564    1.615339   14.633234    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.161175    4.082009   14.626472    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550896    4.916367   16.936083    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.126005    2.494607   17.091896    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694976    4.910438   16.969641    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.248362    2.460135   16.966046    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.233124    4.889538   10.002550    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.661148    7.381705    9.995283    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679718    4.933333    9.973291    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117782    7.396680    9.985079    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526565    8.209205   12.319099    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128672    5.732861   12.288926    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043385    8.217969   12.308164    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.614582    5.740550   12.289932    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052651    6.578851   14.645920    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478822    9.025767   14.627458    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.561809    6.559033   14.631595    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947051    8.995892   14.634808    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.668237   -0.027525   17.095902    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964290    7.366948   16.942890    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863103    0.014929   16.937915    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.146081    7.358684   17.089402    ( 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 18:34:10  -185.911207  -3.37
iter:   2 18:36:40  -185.901907  -3.48  -2.80
iter:   3 18:39:09  -185.920214c -3.96  -2.88
iter:   4 18:41:39  -185.803292c -4.51  -2.79
iter:   5 18:43:59  -185.802397c -5.40  -3.45
iter:   6 18:46:31  -185.801631c -5.45  -3.58
iter:   7 18:49:03  -185.801184c -5.69  -3.73
iter:   8 18:51:29  -185.801137c -5.96  -3.85
iter:   9 18:54:00  -185.801837c -6.28  -3.97
iter:  10 18:56:30  -185.800894c -6.49  -3.90
iter:  11 18:58:59  -185.801099c -6.52  -4.00
iter:  12 19:01:30  -185.800969c -6.78  -4.20c
iter:  13 19:04:01  -185.800979c -7.09  -4.28c
iter:  14 19:06:32  -185.800965c -7.46c -4.33c

Converged after 14 iterations.

Dipole moment: (-31.386924, -0.705707, -0.035910) |e|*Ang

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

Kinetic:       -346.812500
Potential:      +71.445980
External:        +0.000000
XC:             +95.584344
Entropy (-ST):   -3.485488
Local:           -4.276045
--------------------------
Free energy:   -187.543709
Extrapolated:  -185.800965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45765    1.42124
  0   476     -0.43527    1.32509
  0   477     -0.42194    1.26423
  0   478     -0.40400    1.17901

  1   475     -0.38229    1.07228
  1   476     -0.36884    1.00518
  1   477     -0.35771    0.94957
  1   478     -0.35122    0.91725


Fermi level: -0.36781

No gap

Forces in eV/Ang:
  0 Pd    0.00564   -0.00608   -0.00014
  1 Au    0.00416   -0.00214    0.01149
  2 Pd    0.00477    0.00953    0.00764
  3 Pd    0.00415   -0.00462    0.00878
  4 Pd    0.00997   -0.00739   -0.00454
  5 Pd    0.00877    0.00250   -0.00958
  6 Pd    0.01532   -0.00047    0.00062
  7 Pd    0.00507   -0.01076    0.01881
  8 Pd    0.01478   -0.00806   -0.00398
  9 Pd    0.01165   -0.01583   -0.01127
 10 Pd    0.00533    0.00531   -0.00599
 11 Pd   -0.00078   -0.01322   -0.02007
 12 Pd   -0.00536   -0.00148   -0.02255
 13 Pd   -0.00982   -0.00091   -0.00732
 14 Au    0.00502   -0.00394   -0.03622
 15 Pd    0.00728   -0.00190    0.00985
 16 Pd   -0.00689   -0.00178    0.00127
 17 Pd    0.01072    0.00640    0.00478
 18 Au    0.00004   -0.00308    0.00619
 19 Au   -0.00462    0.00438    0.01013
 20 Pd    0.01121    0.00801    0.00019
 21 Pd   -0.00722   -0.01351   -0.00163
 22 Au   -0.00390   -0.00729    0.00023
 23 Pd    0.00867    0.00109   -0.00568
 24 Pd    0.00350   -0.01018   -0.01692
 25 Pd    0.00930    0.00259   -0.00346
 26 Pd    0.00311   -0.00347   -0.00288
 27 Pd    0.00970    0.00239   -0.00388
 28 Au   -0.00650    0.00266   -0.00507
 29 Pd    0.00136   -0.00056    0.00242
 30 Au   -0.00813    0.00551    0.00420
 31 Pd    0.00175   -0.00618   -0.00326
 32 Pd   -0.00006   -0.00568    0.03738
 33 Pd   -0.00542    0.00136    0.01943
 34 Pd   -0.00839    0.00155    0.02545
 35 Pd   -0.00431   -0.00550    0.00720
 36 Pd   -0.00069    0.01247    0.00090
 37 Pd   -0.01534   -0.00427   -0.01135
 38 Pd   -0.02140   -0.01056   -0.02908
 39 Pd   -0.00072    0.00485   -0.00898
 40 Pd   -0.02043   -0.00774    0.01091
 41 Au    0.00716    0.00661    0.00340
 42 Au   -0.00054    0.00738    0.00953
 43 Pd   -0.01165    0.00246   -0.00201
 44 Pd    0.00000   -0.00009    0.00313
 45 Au   -0.00683   -0.00615   -0.00194
 46 Pd   -0.00665   -0.00529   -0.00441
 47 Pd    0.00652    0.00624   -0.00266
 48 Pd   -0.00481    0.01000   -0.00286
 49 Pd   -0.00270    0.00750    0.01571
 50 Pd    0.01234   -0.00238    0.01439
 51 Pd   -0.00485    0.00892    0.03279
 52 Pd   -0.00611    0.01189   -0.00205
 53 Au   -0.00210   -0.00288   -0.01442
 54 Pd    0.00305    0.01649   -0.00429
 55 Pd   -0.00203    0.00082   -0.02096
 56 Au   -0.01470   -0.00805    0.00861
 57 Pd    0.00190    0.02288   -0.00797
 58 Pd    0.01159    0.00212    0.00427
 59 Pd   -0.01210    0.00397    0.00884
 60 Au    0.00594    0.00884   -0.00228
 61 Pd   -0.00275   -0.00224    0.00248
 62 Pd   -0.00261    0.00068    0.00668
 63 Au   -0.00800    0.00098   -0.00838

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.192    57.192   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    257.237   257.237   1.1% |
Hamiltonian:                                31.029     0.139   0.0% |
 Atomic:                                     3.994     2.276   0.0% |
  XC Correction:                             1.718     1.718   0.0% |
 Calculate atomic Hamiltonians:             20.305    20.305   0.1% |
 Communicate:                                0.023     0.023   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 6.493     6.493   0.0% |
LCAO initialization:                       237.481     0.349   0.0% |
 LCAO eigensolver:                          11.356     0.004   0.0% |
  Calculate projections:                     0.150     0.150   0.0% |
  DenseAtomicCorrection:                     0.119     0.119   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           2.317     2.317   0.0% |
  Potential matrix:                          8.615     8.615   0.0% |
  Sum over cells:                            0.133     0.133   0.0% |
 LCAO to grid:                             223.566   223.566   1.0% |
 Set positions (LCAO WFS):                   2.210     0.463   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.207     1.207   0.0% |
  ST tci:                                    0.459     0.459   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.706     0.706   0.0% |
Redistribute:                                0.076     0.076   0.0% |
SCF-cycle:                               21892.128   321.330   1.4% ||
 Davidson:                               19226.537  3670.524  16.3% |------|
  Apply H:                                1662.663  1632.394   7.2% |--|
   HMM T:                                   30.269    30.269   0.1% |
  Subspace diag:                          3107.751     0.042   0.0% |
   calc_h_matrix:                         2217.159   563.506   2.5% ||
    Apply H:                              1653.653  1622.615   7.2% |--|
     HMM T:                                 31.038    31.038   0.1% |
   diagonalize:                             90.213    90.213   0.4% |
   rotate_psi:                             800.337   800.337   3.5% ||
  calc. matrices:                         6763.654  3514.602  15.6% |-----|
   Apply H:                               3249.053  3189.246  14.1% |-----|
    HMM T:                                  59.807    59.807   0.3% |
  diagonalize:                            2563.493  2563.493  11.4% |----|
  rotate_psi:                             1458.452  1458.452   6.5% |--|
 Density:                                 1519.647     0.008   0.0% |
  Atomic density matrices:                   2.963     2.963   0.0% |
  Mix:                                     605.669   605.669   2.7% ||
  Multipole moments:                         0.154     0.154   0.0% |
  Pseudo density:                          910.854   910.845   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              758.276     3.089   0.0% |
  Atomic:                                  101.454    60.686   0.3% |
   XC Correction:                           40.768    40.768   0.2% |
  Calculate atomic Hamiltonians:           496.714   496.714   2.2% ||
  Communicate:                               1.363     1.363   0.0% |
  Poisson:                                   1.644     1.644   0.0% |
  XC 3D grid:                              154.012   154.012   0.7% |
 Orthonormalize:                            66.336     0.003   0.0% |
  calc_s_matrix:                            11.987    11.987   0.1% |
  inverse-cholesky:                          1.381     1.381   0.0% |
  projections:                              35.670    35.670   0.2% |
  rotate_psi_s:                             17.295    17.295   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      91.157    91.157   0.4% |
-------------------------------------------------------------------
Total:                                             22567.006 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 19:07:16 2023
