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

User:   lacmarco@node027.cluster
Date:   Wed Mar 29 06:51:16 2023
Arch:   x86_64
Pid:    99210
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: -13714996.335761

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: 252.04 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 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 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 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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     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 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 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 06:58:08  -242.245783
iter:   2 07:00:35  -224.602401  -1.29  -1.20
iter:   3 07:03:00  -217.307918  -1.44  -1.27
iter:   4 07:05:24  -244.659025  -0.81  -1.31
iter:   5 07:07:53  -205.223198  -0.88  -1.34
iter:   6 07:10:18  -193.146418  -1.81  -1.75
iter:   7 07:12:28  -189.053136  -2.11  -1.80
iter:   8 07:14:42  -188.089739  -2.28  -1.86
iter:   9 07:16:52  -187.484060  -2.15  -1.97
iter:  10 07:19:01  -187.026678  -2.83  -2.09
iter:  11 07:21:09  -186.769822  -3.27  -2.15
iter:  12 07:23:15  -186.414794  -2.91  -2.21
iter:  13 07:25:30  -186.320665c -2.98  -2.37
iter:  14 07:27:35  -186.302736c -3.60  -2.49
iter:  15 07:29:40  -186.318730c -3.88  -2.59
iter:  16 07:31:48  -186.283948c -3.79  -2.61
iter:  17 07:33:58  -186.246693c -3.89  -2.69
iter:  18 07:36:07  -186.221433c -4.15  -2.87
iter:  19 07:38:20  -186.218423c -4.77  -3.07
iter:  20 07:40:34  -186.216110c -5.03  -3.17
iter:  21 07:43:01  -186.220495c -4.91  -3.23
iter:  22 07:45:15  -186.216364c -5.02  -3.24
iter:  23 07:47:30  -186.213674c -5.34  -3.33
iter:  24 07:49:40  -186.212947c -5.88  -3.50
iter:  25 07:51:52  -186.213226c -5.95  -3.55
iter:  26 07:54:09  -186.212786c -5.95  -3.60
iter:  27 07:56:18  -186.213386c -5.98  -3.65
iter:  28 07:58:26  -186.212790c -6.37  -3.66
iter:  29 08:00:32  -186.212970c -6.60  -3.71
iter:  30 08:02:48  -186.212632c -6.40  -3.75
iter:  31 08:04:59  -186.212869c -6.38  -3.83
iter:  32 08:07:07  -186.212632c -6.54  -3.90
iter:  33 08:09:15  -186.212713c -6.93  -3.99
iter:  34 08:11:28  -186.212606c -6.83  -4.04c
iter:  35 08:13:37  -186.212699c -6.93  -4.01c
iter:  36 08:15:46  -186.212527c -6.96  -4.14c
iter:  37 08:17:54  -186.212596c -7.24  -4.22c
iter:  38 08:20:11  -186.212532c -7.55c -4.29c

Converged after 38 iterations.

Dipole moment: (-36.033259, 1.084749, 0.002006) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -319.894273
Potential:      +44.301806
External:        +0.000000
XC:             +95.612968
Entropy (-ST):   -3.585646
Local:           -4.440210
--------------------------
Free energy:   -188.005354
Extrapolated:  -186.212532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45465    1.46226
  0   478     -0.42739    1.34864
  0   479     -0.41798    1.30664
  0   480     -0.39182    1.18393

  1   477     -0.37671    1.11006
  1   478     -0.36597    1.05673
  1   479     -0.35731    1.01348
  1   480     -0.34846    0.96924


Fermi level: -0.35461

No gap

Forces in eV/Ang:
  0 Pd   -0.00460   -0.00111    0.09041
  1 Pd    0.21536   -0.11556    0.11046
  2 Pd    0.08459    0.08982    0.11246
  3 Pd   -0.05391   -0.08627    0.10288
  4 Pd   -0.00972   -0.14795    0.19199
  5 Pd    0.00302    0.10213   -0.10063
  6 Pd    0.10867   -0.06320   -0.09055
  7 Pd    0.08445   -0.04420   -0.09084
  8 Pd    0.27747   -0.08632   -0.21698
  9 Pd    0.08718   -0.03569   -0.25381
 10 Pd    0.08811    0.11106   -0.07585
 11 Pd    0.00335   -0.13559   -0.32756
 12 Au    0.01276    0.00279    0.46411
 13 Pd   -0.00884   -0.24235   -0.08902
 14 Au   -0.20031   -0.00688    0.40950
 15 Pd    0.08557   -0.09500   -0.03637
 16 Pd    0.07702   -0.11375    0.04859
 17 Pd   -0.06806    0.10554    0.04141
 18 Au   -0.10505   -0.16668   -0.41655
 19 Au    0.09603    0.16714   -0.42607
 20 Pd    0.02851    0.02895    0.05996
 21 Pd    0.11778   -0.06095    0.38190
 22 Pd   -0.10741    0.07362    0.22561
 23 Pd   -0.09950    0.03888    0.24110
 24 Pd   -0.04364    0.15608   -0.24722
 25 Pd   -0.09441   -0.17577   -0.08823
 26 Pd   -0.07913    0.00916   -0.23084
 27 Au   -0.03351    0.01088    0.00794
 28 Pd    0.00642    0.17109    0.02378
 29 Pd   -0.12141    0.13331    0.07210
 30 Pd    0.00322   -0.07250    0.02956
 31 Pd   -0.02458    0.22492   -0.08107
 32 Pd   -0.05976    0.12168    0.11877
 33 Pd   -0.06587   -0.12139    0.08690
 34 Pd   -0.02533   -0.00621    0.06825
 35 Au   -0.10140   -0.17034   -0.41805
 36 Pd    0.03788   -0.02634    0.06435
 37 Pd   -0.08468   -0.17571    0.06347
 38 Pd   -0.12792    0.03037    0.20933
 39 Pd   -0.00163    0.02990    0.07158
 40 Pd   -0.18211   -0.03926   -0.10261
 41 Pd   -0.31163    0.04862   -0.40602
 42 Au   -0.27683   -0.33820   -0.23072
 43 Au    0.27732    0.26603   -0.45513
 44 Pd    0.20958    0.03824    0.13938
 45 Au    0.23486   -0.25169    0.80874
 46 Au   -0.12571    0.09808    0.69102
 47 Pd   -0.21966   -0.18481    0.09501
 48 Pd   -0.00219   -0.00650    0.02677
 49 Pd   -0.07164    0.12329    0.04737
 50 Au    0.00445    0.00992   -0.44721
 51 Au    0.10200    0.16840   -0.42012
 52 Pd    0.11887    0.07841    0.21984
 53 Pd    0.12767    0.02734    0.20922
 54 Pd   -0.03438    0.06827    0.06961
 55 Pd   -0.12054    0.05366    0.24288
 56 Pd   -0.11852    0.07579   -0.38301
 57 Pd    0.17492    0.13934   -0.21090
 58 Pd    0.21012    0.11687   -0.22123
 59 Pd   -0.05711   -0.12535   -0.03708
 60 Pd   -0.07318   -0.21292    0.02450
 61 Pd    0.05708    0.12029   -0.08849
 62 Pd    0.04667    0.09515   -0.09001
 63 Au    0.12099    0.17427    0.45034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701812   -0.000111   10.009041    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.142572    2.445816   10.011046    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548259    0.008982   10.011246    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953174    2.448745   10.010288    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376358    3.261701   12.336032    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958867    0.829337   12.306770    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550668    3.270176   12.307777    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129481    0.814704   12.307749    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.567547    1.629616   14.611967    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967283    4.092051   14.608284    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386141    1.649354   14.626080    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796429    4.082061   14.600909    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.216134    4.915024   16.996909    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795209    2.433137   16.941596    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.357298    4.914056   16.991448    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967122    2.447872   16.946861    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547503    4.903369   10.004859    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951759    7.382670   10.004141    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.366824    4.898076    9.958345    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.805697    7.388830    9.957393    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217710    8.194136   12.322828    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.807872    5.727774   12.355023    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366589    8.198602   12.339394    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948615    5.737756   12.340942    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372965    6.568600   14.608944    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.786653    8.992788   14.624842    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206945    6.553908   14.610581    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.630272    9.011452   14.634459    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377971    0.017109   16.952875    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.621481    7.385448   16.957708    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540123   -0.007250   16.953454    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793636    7.394609   16.942391    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371353    0.012168   10.011877    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789507    2.445233   10.008690    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862209   -0.000621   10.006825    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.273368    2.440338    9.958195    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706060    3.273862   12.323268    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.275040    0.801553   12.323180    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202066    3.279534   12.337766    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795930    0.822114   12.323991    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.196648    1.634322   14.623404    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.602459    4.100482   14.593063    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.674589    1.604428   14.610593    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.148769    4.122223   14.588152    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.560758    4.918568   16.964436    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.144523    2.432204   17.031372    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.689700    4.924552   17.019600    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.261541    2.438891   16.959998    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214639    4.914094   10.002677    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626458    7.384445   10.004737    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702717    4.915736    9.955279    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131237    7.388956    9.957988    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551688    8.199082   12.338817    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133803    5.736602   12.337754    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048949    8.198068   12.323793    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621569    5.739234   12.341121    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040535    6.560571   14.595364    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488644    9.024298   14.612575    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.560813    6.564679   14.611542    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952854    8.997830   14.629957    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.694954   -0.021292   16.952948    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964273    7.384145   16.941648    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869410    0.009515   16.941496    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.133135    7.389543   16.995532    ( 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 08:23:28  -195.470797  -1.50
iter:   2 08:25:37  -203.152737  -1.56  -1.86
iter:   3 08:27:55  -190.621012  -1.99  -1.75
iter:   4 08:30:03  -187.340971  -2.67  -2.06
iter:   5 08:32:24  -186.848327  -3.04  -2.34
iter:   6 08:34:35  -186.656882  -3.41  -2.49
iter:   7 08:36:46  -186.574240c -3.64  -2.63
iter:   8 08:39:05  -186.540687c -3.70  -2.76
iter:   9 08:41:15  -186.531766c -3.97  -2.91
iter:  10 08:43:24  -186.527059c -4.55  -3.02
iter:  11 08:45:32  -186.522477c -4.95  -3.09
iter:  12 08:47:43  -186.521593c -4.87  -3.16
iter:  13 08:49:56  -186.527517c -4.93  -3.21
iter:  14 08:52:16  -186.519246c -4.98  -3.18
iter:  15 08:54:28  -186.519131c -5.40  -3.39
iter:  16 08:56:43  -186.519090c -5.64  -3.45
iter:  17 08:59:03  -186.517995c -5.69  -3.52
iter:  18 09:01:21  -186.518009c -5.77  -3.58
iter:  19 09:03:34  -186.518671c -5.75  -3.66
iter:  20 09:05:45  -186.517371c -6.03  -3.62
iter:  21 09:08:07  -186.517366c -6.17  -3.77
iter:  22 09:10:27  -186.517590c -6.18  -3.85
iter:  23 09:12:41  -186.517153c -6.30  -3.87
iter:  24 09:14:54  -186.517347c -6.47  -3.99
iter:  25 09:17:06  -186.517434c -6.78  -4.05c
iter:  26 09:19:18  -186.517215c -6.86  -4.02c
iter:  27 09:21:32  -186.517332c -6.88  -4.10c
iter:  28 09:23:45  -186.517401c -7.14  -4.19c
iter:  29 09:25:59  -186.517284c -7.23  -4.20c
iter:  30 09:28:12  -186.517399c -7.58c -4.30c

Converged after 30 iterations.

Dipole moment: (-35.024732, -0.387994, -0.003130) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -338.053756
Potential:      +59.895093
External:        +0.000000
XC:             +97.825356
Entropy (-ST):   -3.586417
Local:           -4.390883
--------------------------
Free energy:   -188.310607
Extrapolated:  -186.517399

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46034    1.45913
  0   478     -0.43236    1.34197
  0   479     -0.42354    1.30248
  0   480     -0.39757    1.18040

  1   477     -0.38491    1.11854
  1   478     -0.37235    1.05620
  1   479     -0.36219    1.00548
  1   480     -0.35660    0.97752


Fermi level: -0.36109

No gap

Forces in eV/Ang:
  0 Pd    0.00080   -0.00964    0.09095
  1 Pd    0.04794   -0.03739    0.07411
  2 Pd    0.05378    0.03251    0.05097
  3 Pd    0.01203   -0.03707    0.03737
  4 Pd   -0.01498   -0.00062   -0.07328
  5 Pd    0.04464    0.00124   -0.01111
  6 Pd    0.07919   -0.04596   -0.10938
  7 Pd    0.03065   -0.03772   -0.00884
  8 Pd   -0.05065    0.02243   -0.00732
  9 Pd    0.12535    0.02216    0.00094
 10 Pd    0.02317   -0.01774   -0.02923
 11 Pd   -0.06985    0.03053    0.16444
 12 Au   -0.10649   -0.00689    0.14443
 13 Pd   -0.01524   -0.03497   -0.09376
 14 Au    0.04430    0.00416    0.08973
 15 Pd    0.05011   -0.04368   -0.07536
 16 Pd    0.00095   -0.01084    0.08030
 17 Pd    0.01985    0.02199    0.11208
 18 Au    0.00766    0.00039   -0.07918
 19 Au   -0.03575   -0.00356   -0.11507
 20 Pd   -0.04693    0.02325   -0.05592
 21 Pd   -0.08557    0.02449   -0.10763
 22 Pd    0.04257   -0.02363   -0.05755
 23 Pd    0.07811   -0.02497   -0.07687
 24 Pd    0.01120   -0.05710    0.03934
 25 Pd   -0.00828   -0.01980   -0.04101
 26 Pd   -0.06559   -0.02653    0.10590
 27 Au    0.04626    0.03413    0.04166
 28 Pd    0.01661    0.05696   -0.05290
 29 Pd   -0.02695    0.05330   -0.02960
 30 Pd   -0.00716   -0.03573   -0.01959
 31 Pd   -0.01844    0.03354   -0.10237
 32 Pd   -0.02077    0.04998    0.09330
 33 Pd   -0.04333   -0.05141    0.11329
 34 Pd   -0.03152   -0.00755    0.07304
 35 Au   -0.01563   -0.03355   -0.13532
 36 Pd   -0.05669   -0.02237   -0.18091
 37 Pd   -0.08592   -0.00018   -0.09935
 38 Pd    0.01263   -0.08825   -0.13245
 39 Pd   -0.01126    0.00011   -0.01184
 40 Pd   -0.07325   -0.02760   -0.04460
 41 Pd   -0.00781    0.00255    0.07627
 42 Au    0.09444    0.07872    0.16177
 43 Au   -0.06872   -0.12386    0.32765
 44 Pd   -0.02077   -0.00224   -0.04006
 45 Au   -0.01328   -0.01182    0.17177
 46 Au    0.06540   -0.05394    0.14179
 47 Pd   -0.00801   -0.05222   -0.06169
 48 Pd   -0.03465    0.00012    0.12128
 49 Pd    0.01988    0.05296    0.08575
 50 Au    0.01795    0.01505   -0.12945
 51 Au    0.01080    0.03288   -0.13310
 52 Pd   -0.03840    0.01629   -0.04038
 53 Pd   -0.00725    0.14225   -0.25742
 54 Pd    0.05721    0.04127   -0.09231
 55 Pd    0.03590    0.00160   -0.12158
 56 Pd    0.01912    0.02398    0.09506
 57 Pd    0.01085    0.00555    0.00993
 58 Pd    0.02703    0.10652    0.11144
 59 Pd   -0.05822   -0.04963    0.05863
 60 Pd   -0.03517   -0.05881   -0.01614
 61 Pd    0.03707    0.04761   -0.08726
 62 Pd    0.02255    0.02992   -0.08488
 63 Au    0.00680    0.05082    0.09888

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701820   -0.001122   10.019851    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.150943    2.440122   10.020442    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555148    0.013763   10.018290    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953554    2.443550   10.015778    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374659    3.259278   12.331544    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963514    0.831093   12.304021    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560558    3.264435   12.295066    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133984    0.810114   12.305390    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.566753    1.630551   14.607753    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981586    4.093765   14.604335    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389932    1.649297   14.621860    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789287    4.083045   14.612627    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.205368    4.914359   17.019187    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793498    2.425672   16.930519    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.358668    4.914375   17.007220    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.973648    2.441858   16.938517    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548828    4.900439   10.013906    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952718    7.386619   10.016347    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.365938    4.895459    9.943548    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.803546    7.391128    9.938746    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213330    8.196992   12.318024    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800935    5.729325   12.350024    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369262    8.197342   12.337061    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955075    5.735803   12.336867    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373423    6.565206   14.609055    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784295    8.987946   14.619211    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198927    6.551321   14.617810    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.634503    9.015141   14.638877    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379784    0.025705   16.947805    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.616770    7.393064   16.955807    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539437   -0.012087   16.951907    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791345    7.401650   16.930553    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368261    0.019257   10.023382    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783993    2.438002   10.021745    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858558   -0.001498   10.015437    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.270141    2.434166    9.937590    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700824    3.271137   12.305658    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264838    0.798733   12.313957    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201328    3.270927   12.327459    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794744    0.822602   12.323912    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.186199    1.630853   14.617173    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.596687    4.101519   14.594447    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.679904    1.607147   14.623579    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.146111    4.113704   14.614649    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.561960    4.918946   16.962531    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.146899    2.426973   17.061960    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.694433    4.920560   17.045223    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.257214    2.430565   16.955158    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211034    4.914003   10.015597    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627364    7.391866   10.014326    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.704636    4.917444    9.934814    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.133976    7.395028    9.937579    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549627    8.202010   12.338161    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.135091    5.751692   12.314572    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054294    8.203408   12.315394    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623346    5.740254   12.332468    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040615    6.564250   14.599050    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.492550    9.027091   14.610236    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.566948    6.577515   14.619495    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.945946    8.990718   14.635405    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690164   -0.030745   16.951676    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969001    7.390967   16.931248    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.872477    0.014114   16.931317    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.135764    7.397557   17.012898    ( 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 09:31:23  -188.679986  -2.24
iter:   2 09:33:33  -193.732108  -2.07  -2.21
iter:   3 09:35:46  -187.691187  -2.47  -1.94
iter:   4 09:38:02  -186.700033  -3.26  -2.35
iter:   5 09:40:15  -186.607577  -3.85  -2.81
iter:   6 09:42:32  -186.592917c -4.25  -3.04
iter:   7 09:44:45  -186.587851c -4.73  -3.12
iter:   8 09:46:59  -186.581420c -4.59  -3.20
iter:   9 09:49:09  -186.585271c -4.84  -3.34
iter:  10 09:51:22  -186.579637c -5.25  -3.31
iter:  11 09:53:31  -186.579371c -5.60  -3.50
iter:  12 09:55:49  -186.578999c -5.92  -3.57
iter:  13 09:57:59  -186.578472c -5.58  -3.63
iter:  14 10:00:13  -186.578442c -5.92  -3.76
iter:  15 10:02:25  -186.578960c -6.25  -3.84
iter:  16 10:04:40  -186.578433c -6.33  -3.82
iter:  17 10:06:55  -186.578354c -6.46  -3.86
iter:  18 10:09:10  -186.578420c -6.39  -4.02c
iter:  19 10:11:26  -186.578238c -6.51  -4.08c
iter:  20 10:13:42  -186.578226c -6.86  -4.22c
iter:  21 10:15:55  -186.578331c -7.00  -4.30c
iter:  22 10:18:10  -186.578191c -7.36  -4.32c
iter:  23 10:20:24  -186.578221c -7.19  -4.34c
iter:  24 10:22:40  -186.578224c -7.34  -4.47c
iter:  25 10:24:56  -186.578209c -7.78c -4.56c

Converged after 25 iterations.

Dipole moment: (-34.568619, -1.049541, -0.005030) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -338.642970
Potential:      +60.200719
External:        +0.000000
XC:             +98.113073
Entropy (-ST):   -3.582226
Local:           -4.457917
--------------------------
Free energy:   -188.369322
Extrapolated:  -186.578209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46679    1.46692
  0   478     -0.43542    1.33575
  0   479     -0.42696    1.29767
  0   480     -0.40031    1.17200

  1   477     -0.38986    1.12089
  1   478     -0.37681    1.05617
  1   479     -0.36804    1.01238
  1   480     -0.36103    0.97733


Fermi level: -0.36556

No gap

Forces in eV/Ang:
  0 Pd    0.01008   -0.00136    0.04055
  1 Pd   -0.02644   -0.00733    0.00359
  2 Pd    0.01351   -0.01589   -0.01049
  3 Pd    0.03230    0.00592   -0.05498
  4 Pd    0.03085    0.05181   -0.05876
  5 Pd    0.02593   -0.04214    0.07843
  6 Pd   -0.04420    0.04503    0.08067
  7 Pd   -0.03458    0.00458    0.07307
  8 Pd   -0.07337    0.03996    0.03646
  9 Pd    0.00118    0.02946    0.03221
 10 Pd   -0.02959   -0.02757   -0.05417
 11 Pd    0.00422    0.05070    0.10710
 12 Au   -0.00207   -0.00623    0.08359
 13 Pd    0.00267    0.02091   -0.02778
 14 Au    0.01157    0.01177    0.06591
 15 Pd   -0.00405   -0.00158   -0.06109
 16 Pd   -0.00163    0.02160    0.01172
 17 Pd    0.02260   -0.01048    0.06478
 18 Au    0.01614    0.01658   -0.05211
 19 Au   -0.01653   -0.01690   -0.06712
 20 Pd   -0.01543   -0.02187   -0.01244
 21 Pd   -0.04746    0.00566   -0.10651
 22 Pd    0.03109   -0.02550   -0.04665
 23 Pd    0.04209   -0.01635   -0.05959
 24 Pd    0.01113   -0.07021    0.03906
 25 Pd    0.00527    0.03857   -0.04114
 26 Pd    0.00452   -0.04092    0.05919
 27 Au    0.01501   -0.00235   -0.04748
 28 Pd    0.01803   -0.00625   -0.01958
 29 Pd    0.02035   -0.02486   -0.00950
 30 Pd   -0.02530    0.00889   -0.01700
 31 Pd   -0.00899   -0.01748   -0.03234
 32 Pd    0.00855    0.00084    0.00960
 33 Pd   -0.01721   -0.00379    0.03278
 34 Pd   -0.02896   -0.00798    0.00342
 35 Au    0.01642    0.01659   -0.10768
 36 Pd   -0.00064    0.00866   -0.04761
 37 Pd    0.02010    0.04309    0.01120
 38 Pd    0.02531   -0.02232   -0.06190
 39 Pd   -0.02266   -0.01829    0.00628
 40 Pd    0.04548    0.01686   -0.06264
 41 Pd    0.02734    0.00687    0.10197
 42 Au    0.04581    0.06324    0.03729
 43 Au   -0.04678   -0.01672    0.05639
 44 Pd   -0.01419   -0.00273   -0.02784
 45 Au   -0.01642   -0.01832    0.10056
 46 Au   -0.00703   -0.01784    0.06252
 47 Pd    0.02551    0.02332   -0.04724
 48 Pd   -0.02012    0.00040    0.06612
 49 Pd    0.01821    0.01559    0.03458
 50 Au   -0.00392   -0.00651   -0.09454
 51 Au   -0.00861    0.01053   -0.11373
 52 Pd   -0.03525   -0.02338   -0.05067
 53 Pd   -0.01726    0.00072   -0.04522
 54 Pd    0.02744    0.00584   -0.02847
 55 Pd    0.04040   -0.00531   -0.06016
 56 Pd    0.05659   -0.03646    0.10091
 57 Pd   -0.05419   -0.04879    0.03573
 58 Pd   -0.08363   -0.04958    0.04794
 59 Pd    0.03133    0.06089   -0.03885
 60 Pd    0.00823    0.01394    0.00749
 61 Pd    0.01512   -0.01986    0.00254
 62 Pd   -0.00339    0.00521   -0.01872
 63 Au   -0.02990    0.00967    0.04423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703143   -0.001646   10.029445    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.151564    2.436509   10.024746    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559783    0.013797   10.019942    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957658    2.442067   10.010896    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378166    3.264460   12.323429    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968545    0.826690   12.312966    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558614    3.268157   12.301078    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131389    0.808922   12.313810    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558455    1.635655   14.609841    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.987041    4.098048   14.605702    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387794    1.646302   14.612717    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787510    4.089285   14.628735    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.201609    4.913322   17.040754    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793232    2.424435   16.922556    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.359378    4.916014   17.023913    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.975819    2.439041   16.927339    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549546    4.901627   10.018783    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955623    7.387204   10.029332    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367129    4.895738    9.928979    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.801240    7.390705    9.920833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209997    8.195195   12.315154    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793043    5.730203   12.336570    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373617    8.193984   12.331499    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962208    5.733217   12.329094    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374783    6.555687   14.612727    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783612    8.990374   14.611267    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196368    6.545043   14.626640    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.637697    9.016118   14.634031    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.382841    0.028818   16.943658    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.617151    7.393116   16.954371    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535842   -0.012965   16.949308    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789224    7.403092   16.921779    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367997    0.022503   10.029243    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.779437    2.434317   10.031019    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.853308   -0.002897   10.019185    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.270619    2.433244    9.913648    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699250    3.271226   12.293868    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.263607    0.802436   12.312815    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.203647    3.265285   12.317108    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791307    0.820507   12.325189    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.187656    1.631709   14.606058    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.596426    4.103097   14.605940    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.686012    1.614332   14.631382    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.140757    4.110363   14.628033    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.561811    4.918954   16.959073    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.147004    2.421163   17.090777    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.694246    4.917482   17.066542    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.257780    2.429739   16.947841    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207133    4.913985   10.028904    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629640    7.397207   10.022438    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.704776    4.917201    9.912489    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.134388    7.399537    9.912877    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.544992    8.200354   12.332578    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.134031    5.756959   12.302193    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059516    8.206399   12.309250    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.628566    5.740228   12.323115    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047455    6.561074   14.611313    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487714    9.022381   14.612885    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.559135    6.575877   14.627120    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947487    8.995710   14.631765    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.689209   -0.033382   16.952417    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972959    7.391342   16.927575    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873339    0.016948   16.924859    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.133411    7.402631   17.027478    ( 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 10:28:16  -186.935552  -2.62
iter:   2 10:30:24  -187.080680  -2.97  -2.58
iter:   3 10:32:34  -187.012764c -3.29  -2.54
iter:   4 10:34:43  -186.620392c -3.93  -2.51
iter:   5 10:36:51  -186.613800c -4.64  -3.17
iter:   6 10:39:00  -186.610149c -4.70  -3.25
iter:   7 10:41:08  -186.608717c -5.10  -3.36
iter:   8 10:43:17  -186.607875c -5.13  -3.48
iter:   9 10:45:30  -186.607566c -5.64  -3.59
iter:  10 10:47:39  -186.607594c -5.62  -3.67
iter:  11 10:49:45  -186.609523c -5.64  -3.78
iter:  12 10:52:05  -186.607432c -5.97  -3.65
iter:  13 10:54:19  -186.607422c -6.33  -3.88
iter:  14 10:56:31  -186.607410c -6.54  -3.99
iter:  15 10:58:36  -186.607290c -6.62  -4.10c
iter:  16 11:00:45  -186.607298c -6.76  -4.19c
iter:  17 11:02:52  -186.607385c -6.77  -4.30c
iter:  18 11:04:55  -186.607175c -7.07  -4.30c
iter:  19 11:06:57  -186.607194c -7.39  -4.34c
iter:  20 11:09:04  -186.607178c -7.39  -4.53c
iter:  21 11:11:09  -186.607134c -7.48c -4.61c

Converged after 21 iterations.

Dipole moment: (-35.041053, -1.264599, -0.005206) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -340.800173
Potential:      +61.900850
External:        +0.000000
XC:             +98.546806
Entropy (-ST):   -3.574653
Local:           -4.467290
--------------------------
Free energy:   -188.394460
Extrapolated:  -186.607134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46983    1.46534
  0   478     -0.43840    1.33369
  0   479     -0.42921    1.29223
  0   480     -0.40322    1.16943

  1   477     -0.39288    1.11879
  1   478     -0.37995    1.05468
  1   479     -0.37307    1.02030
  1   480     -0.36383    0.97412


Fermi level: -0.36901

No gap

Forces in eV/Ang:
  0 Pd    0.00267    0.01234    0.00683
  1 Pd   -0.01772    0.00691   -0.00610
  2 Pd   -0.01058   -0.01121    0.00638
  3 Pd   -0.00897    0.01713   -0.01402
  4 Pd    0.01112    0.04050    0.00694
  5 Pd   -0.04461    0.02078    0.01565
  6 Pd   -0.03156    0.02592    0.07334
  7 Pd   -0.00777    0.03086    0.03655
  8 Pd   -0.03047    0.02442    0.05307
  9 Pd   -0.04317    0.01194    0.01633
 10 Pd   -0.01137    0.02091   -0.03045
 11 Pd    0.04245    0.00966   -0.01057
 12 Au    0.03397    0.00239    0.05772
 13 Pd    0.00884    0.02704   -0.01048
 14 Au   -0.01164   -0.00502    0.04882
 15 Pd   -0.02447    0.01797   -0.03145
 16 Pd   -0.00795    0.01074   -0.02186
 17 Pd   -0.00128   -0.01118   -0.00475
 18 Au    0.00117    0.00693   -0.05451
 19 Au    0.01715   -0.00100   -0.03660
 20 Pd    0.00040   -0.04973    0.00763
 21 Pd    0.02579   -0.00435   -0.00246
 22 Pd   -0.00051   -0.02019    0.01004
 23 Pd   -0.02060   -0.00111    0.01765
 24 Pd   -0.02440   -0.00277   -0.00940
 25 Pd    0.00935    0.00681   -0.00594
 26 Pd    0.05101   -0.01910   -0.02888
 27 Au   -0.04011   -0.05132   -0.01487
 28 Pd   -0.01141   -0.02666   -0.00954
 29 Pd    0.01834   -0.02751   -0.00041
 30 Pd   -0.00128    0.00534   -0.03017
 31 Pd    0.01068   -0.02097    0.00665
 32 Pd    0.00774   -0.01546   -0.03312
 33 Pd    0.02035    0.01716   -0.03544
 34 Pd    0.00632    0.01552   -0.02014
 35 Au    0.00690    0.00895   -0.05167
 36 Pd   -0.00374    0.03710    0.02188
 37 Pd    0.04437    0.03607    0.00681
 38 Pd    0.03533    0.03572    0.03950
 39 Pd    0.00785   -0.01691    0.01843
 40 Pd    0.03911    0.02622   -0.03144
 41 Pd    0.01848    0.02397    0.02402
 42 Au    0.00433    0.04290   -0.00500
 43 Au   -0.03714    0.01931   -0.02999
 44 Pd   -0.01748   -0.00782    0.00907
 45 Au   -0.01154    0.01087    0.05133
 46 Au   -0.00731   -0.00570    0.03680
 47 Pd    0.01941    0.03653   -0.00495
 48 Pd    0.00966   -0.00281   -0.01433
 49 Pd    0.00451   -0.01519   -0.01543
 50 Au   -0.00331    0.00048   -0.05324
 51 Au   -0.01391   -0.02276   -0.06393
 52 Pd   -0.00770   -0.03171    0.00358
 53 Pd   -0.02609   -0.04124    0.03760
 54 Pd    0.01136   -0.05701    0.01779
 55 Pd    0.02901   -0.01401    0.05221
 56 Pd    0.00704   -0.04201    0.02977
 57 Pd   -0.00642   -0.04111    0.01932
 58 Pd   -0.03765   -0.04190   -0.02708
 59 Pd    0.02974    0.01657   -0.06170
 60 Pd    0.01475    0.03262    0.00294
 61 Pd   -0.02450   -0.02142    0.01250
 62 Pd   -0.00067   -0.00871   -0.00922
 63 Au   -0.01006   -0.01986    0.02916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703749   -0.000415   10.034102    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.150709    2.435758   10.026438    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.560563    0.013165   10.022195    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957542    2.443053   10.009034    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379947    3.270302   12.321483    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964920    0.828523   12.316362    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555994    3.271141   12.309121    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130607    0.811705   12.319737    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552402    1.640021   14.616390    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985347    4.100769   14.607679    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386521    1.648082   14.606443    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791048    4.092151   14.633430    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.203006    4.913278   17.055641    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793965    2.426531   16.917726    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.358674    4.915796   17.035588    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974316    2.439722   16.919693    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548830    4.902835   10.018684    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956346    7.386505   10.033590    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367524    4.896438    9.917226    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.802328    7.390647    9.909909    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208505    8.189179   12.314516    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793135    5.730235   12.331971    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375115    8.190454   12.330799    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962483    5.732127   12.328534    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372204    6.552523   14.612743    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784344    8.991093   14.608018    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200779    6.540915   14.626599    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.634239    9.010653   14.632029    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.382379    0.027480   16.940653    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618814    7.390932   16.953554    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534823   -0.013268   16.944718    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789725    7.401737   16.918744    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368421    0.022375   10.028296    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.780105    2.434540   10.030819    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852384   -0.001418   10.018956    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.271132    2.433292    9.899264    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697426    3.275358   12.290779    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.267067    0.807405   12.311592    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208553    3.266891   12.317612    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791361    0.818037   12.327588    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.191128    1.634536   14.598931    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.598093    4.106489   14.612168    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.689239    1.622156   14.635161    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.134127    4.110032   14.632758    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.559498    4.917996   16.958904    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.145653    2.420771   17.107323    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.694402    4.915243   17.079043    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.259847    2.432831   16.944684    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206865    4.913629   10.032201    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630947    7.397596   10.023891    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.704748    4.917515    9.898314    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.133096    7.398494    9.896866    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542519    8.196521   12.331401    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130623    5.755713   12.299641    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063033    8.200852   12.308515    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633737    5.738594   12.325643    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049922    6.555807   14.618798    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.486383    9.016643   14.615721    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553703    6.572581   14.627177    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950273    8.997644   14.624493    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690062   -0.031303   16.952651    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971525    7.389849   16.926575    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873927    0.017148   16.920659    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.131984    7.402414   17.036528    ( 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 11:14:40  -186.797845  -3.03
iter:   2 11:16:42  -187.245403  -3.17  -2.71
iter:   3 11:18:50  -186.749794  -3.48  -2.44
iter:   4 11:20:58  -186.628672  -4.31  -2.75
iter:   5 11:23:14  -186.622356c -5.04  -3.27
iter:   6 11:25:21  -186.620376c -5.16  -3.42
iter:   7 11:27:28  -186.619358c -5.28  -3.54
iter:   8 11:29:35  -186.619396c -5.64  -3.67
iter:   9 11:31:51  -186.619372c -6.01  -3.75
iter:  10 11:34:15  -186.619413c -6.12  -3.71
iter:  11 11:36:41  -186.618804c -6.05  -3.83
iter:  12 11:39:07  -186.618918c -6.47  -4.01c
iter:  13 11:41:32  -186.618743c -6.74  -4.08c
iter:  14 11:43:57  -186.618795c -7.08  -4.14c
iter:  15 11:46:23  -186.618671c -6.91  -4.18c
iter:  16 11:48:54  -186.618784c -6.96  -4.10c
iter:  17 11:51:22  -186.618616c -7.02  -4.22c
iter:  18 11:53:50  -186.618680c -7.29  -4.41c
iter:  19 11:56:18  -186.618605c -7.48c -4.51c

Converged after 19 iterations.

Dipole moment: (-35.378997, -1.447718, -0.004212) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -343.556517
Potential:      +64.223181
External:        +0.000000
XC:             +98.976171
Entropy (-ST):   -3.571127
Local:           -4.475875
--------------------------
Free energy:   -188.404169
Extrapolated:  -186.618605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47150    1.46361
  0   478     -0.44077    1.33484
  0   479     -0.43090    1.29031
  0   480     -0.40553    1.17038

  1   477     -0.39507    1.11920
  1   478     -0.38166    1.05264
  1   479     -0.37552    1.02200
  1   480     -0.36584    0.97362


Fermi level: -0.37112

No gap

Forces in eV/Ang:
  0 Pd    0.00621    0.00507   -0.00579
  1 Pd   -0.00503    0.01430    0.00131
  2 Pd   -0.01487   -0.00338    0.01395
  3 Pd   -0.01740    0.01659    0.01491
  4 Pd    0.00773    0.02168    0.00423
  5 Pd   -0.03256    0.01456   -0.00413
  6 Pd   -0.01666    0.01698    0.02806
  7 Pd    0.00378    0.02111    0.01171
  8 Pd    0.00469    0.00076    0.03850
  9 Pd   -0.03014    0.00970    0.01668
 10 Pd   -0.00528    0.00375   -0.01114
 11 Pd    0.02401    0.01293   -0.02019
 12 Au    0.01801    0.00938    0.01669
 13 Pd    0.00289    0.00908   -0.01047
 14 Au   -0.00528   -0.00503    0.00776
 15 Pd   -0.01150    0.01027   -0.00328
 16 Pd   -0.00636   -0.00418   -0.01375
 17 Pd   -0.00914   -0.00301   -0.02256
 18 Au   -0.00561    0.00067   -0.02101
 19 Au    0.01528    0.00798   -0.00726
 20 Pd    0.00576   -0.03076   -0.00894
 21 Pd    0.03045   -0.00783    0.01477
 22 Pd    0.00055   -0.00801    0.00326
 23 Pd   -0.02673   -0.00790    0.01058
 24 Pd   -0.00651    0.00731    0.00059
 25 Pd   -0.01173   -0.01017    0.01033
 26 Pd    0.01453   -0.01982   -0.01600
 27 Au   -0.01191   -0.00925   -0.02517
 28 Pd   -0.01425   -0.00892   -0.01606
 29 Pd    0.00717   -0.02103    0.01040
 30 Pd    0.00521    0.00368   -0.01346
 31 Pd    0.00577   -0.01911    0.00068
 32 Pd    0.00177   -0.01104   -0.01452
 33 Pd    0.01851    0.01987   -0.02501
 34 Pd    0.01160    0.00437   -0.00976
 35 Au    0.00561    0.01250   -0.00300
 36 Pd   -0.00379    0.03291    0.00222
 37 Pd    0.03404    0.02092   -0.00645
 38 Pd    0.01919    0.03158    0.02386
 39 Pd    0.00231   -0.00639    0.00003
 40 Pd    0.01965    0.00213    0.00173
 41 Pd   -0.00205    0.02365    0.02390
 42 Au   -0.01912   -0.01030   -0.01408
 43 Au   -0.00301    0.02987   -0.02698
 44 Pd   -0.01085   -0.00567    0.01785
 45 Au    0.00150    0.00991    0.03044
 46 Au   -0.00355    0.00629    0.02132
 47 Pd   -0.00416    0.01736    0.01531
 48 Pd    0.02142   -0.00218   -0.02403
 49 Pd   -0.00297   -0.02171   -0.01767
 50 Au   -0.00716   -0.00702   -0.00813
 51 Au    0.00057   -0.01286   -0.01072
 52 Pd   -0.00104   -0.01351   -0.00904
 53 Pd   -0.01735   -0.04406    0.01846
 54 Pd   -0.00462   -0.03326    0.01376
 55 Pd    0.01760   -0.01335    0.02764
 56 Pd   -0.00135   -0.01886    0.02138
 57 Pd    0.00158   -0.01172    0.00975
 58 Pd   -0.01184   -0.02025   -0.01954
 59 Pd    0.01906    0.00881   -0.02774
 60 Pd    0.00348    0.01287   -0.01212
 61 Pd   -0.02304   -0.00289   -0.00430
 62 Pd    0.00274   -0.00554   -0.01773
 63 Au    0.00569   -0.01808    0.01093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704925    0.000514   10.035620    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.149990    2.437291   10.027824    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559186    0.012696   10.025233    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955333    2.445449   10.010719    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381648    3.275392   12.320329    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959909    0.830735   12.317144    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553298    3.274321   12.314790    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130986    0.815165   12.323451    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550474    1.641752   14.623966    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981749    4.103364   14.610983    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385392    1.648590   14.602531    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794770    4.095564   14.634240    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.204889    4.914548   17.063793    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794431    2.428230   16.913812    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.358320    4.915146   17.040929    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.972724    2.440959   16.916095    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547695    4.902583   10.017544    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955564    7.386015   10.032948    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367014    4.896878    9.910115    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.804332    7.391618    9.904538    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208390    8.183217   12.312311    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796376    5.729382   12.330966    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376293    8.187947   12.330058    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959755    5.730268   12.328599    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370866    6.551622   14.613646    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782718    8.989900   14.608026    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203329    6.536327   14.625883    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.632294    9.008354   14.627777    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380473    0.026354   16.936807    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620193    7.387583   16.954524    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535062   -0.013067   16.941278    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790432    7.398716   16.916781    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368651    0.021206   10.026955    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.782431    2.437017   10.028502    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.853319   -0.000579   10.018229    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.272095    2.435007    9.893151    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695832    3.281101   12.288046    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.272271    0.812108   12.309393    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212943    3.270866   12.319314    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791389    0.816339   12.328063    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.194551    1.635371   14.596523    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.598375    4.110906   14.618994    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.688554    1.623849   14.635985    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.130969    4.112958   14.633812    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.556961    4.916871   16.960851    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.145249    2.421906   17.118329    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.694541    4.914933   17.087096    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.259873    2.435838   16.945165    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209474    4.913226   10.031232    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631186    7.395107   10.022785    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703816    4.916626    9.891666    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132909    7.396747    9.889188    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541050    8.193558   12.328844    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126982    5.750301   12.298674    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.064003    8.195067   12.309169    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638335    5.736173   12.328501    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051028    6.551672   14.625716    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.485902    9.013157   14.618299    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.550159    6.569427   14.625902    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953463    8.999474   14.618921    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690495   -0.029357   16.950777    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.968256    7.389376   16.924815    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.874673    0.016712   16.915974    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.132291    7.400250   17.041636    ( 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 11:59:53  -186.833540  -3.12
iter:   2 12:02:22  -187.163918  -3.14  -2.68
iter:   3 12:04:52  -186.847705c -3.44  -2.48
iter:   4 12:07:22  -186.632095  -4.19  -2.63
iter:   5 12:09:53  -186.626162c -5.10  -3.30
iter:   6 12:12:23  -186.623901c -5.17  -3.44
iter:   7 12:14:52  -186.623290c -5.49  -3.59
iter:   8 12:17:21  -186.623132c -5.61  -3.70
iter:   9 12:19:51  -186.623053c -6.13  -3.82
iter:  10 12:22:22  -186.622909c -6.28  -3.77
iter:  11 12:24:51  -186.622840c -6.24  -3.93
iter:  12 12:27:20  -186.622727c -6.46  -4.09c
iter:  13 12:29:45  -186.622757c -6.91  -4.19c
iter:  14 12:32:11  -186.622784c -7.04  -4.25c
iter:  15 12:34:43  -186.622665c -6.82  -4.32c
iter:  16 12:37:13  -186.622733c -6.96  -4.12c
iter:  17 12:39:43  -186.622665c -7.37  -4.39c
iter:  18 12:42:15  -186.622623c -7.59c -4.59c

Converged after 18 iterations.

Dipole moment: (-35.439485, -1.447924, -0.003521) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -344.554411
Potential:      +65.020123
External:        +0.000000
XC:             +99.173744
Entropy (-ST):   -3.569925
Local:           -4.477116
--------------------------
Free energy:   -188.407585
Extrapolated:  -186.622623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47257    1.46325
  0   478     -0.44243    1.33703
  0   479     -0.43192    1.28968
  0   480     -0.40739    1.17377

  1   477     -0.39657    1.12084
  1   478     -0.38260    1.05154
  1   479     -0.37635    1.02034
  1   480     -0.36700    0.97359


Fermi level: -0.37228

No gap

Forces in eV/Ang:
  0 Pd    0.00349    0.00187   -0.01074
  1 Pd   -0.00131    0.00966   -0.00119
  2 Pd   -0.00673    0.00238    0.00946
  3 Pd   -0.00331    0.00482    0.02388
  4 Pd    0.00669   -0.00189    0.01002
  5 Pd   -0.00287    0.00615   -0.01392
  6 Pd    0.00229   -0.00451    0.00757
  7 Pd    0.00521    0.00251    0.00716
  8 Pd    0.00016   -0.00339    0.00570
  9 Pd    0.00281   -0.00123    0.00392
 10 Pd    0.00831    0.01102   -0.00301
 11 Pd   -0.01138   -0.01002   -0.02013
 12 Au   -0.00228    0.00290    0.01119
 13 Pd   -0.00154    0.00133   -0.00947
 14 Au   -0.00177   -0.00027   -0.00926
 15 Pd    0.00555    0.00652    0.01992
 16 Pd   -0.00477   -0.00306   -0.01431
 17 Pd    0.00190   -0.00338   -0.02499
 18 Au    0.00335    0.01044    0.00363
 19 Au   -0.00422   -0.00649    0.00782
 20 Pd    0.00293   -0.00423   -0.00197
 21 Pd    0.00656   -0.00228    0.00639
 22 Pd   -0.00522   -0.00377   -0.00857
 23 Pd   -0.00588    0.00653    0.00332
 24 Pd   -0.00324    0.00675   -0.01230
 25 Pd    0.00485   -0.01753    0.00211
 26 Pd   -0.00448    0.01906   -0.00419
 27 Au   -0.00746   -0.01053   -0.01023
 28 Pd   -0.00622   -0.00743   -0.01531
 29 Pd    0.00029    0.00424    0.00564
 30 Pd    0.00093   -0.00777   -0.00184
 31 Pd   -0.00152   -0.00781    0.00348
 32 Pd    0.00003   -0.00248    0.00701
 33 Pd    0.00834    0.00845   -0.00584
 34 Pd    0.00727    0.00415   -0.00077
 35 Au   -0.00022   -0.00179    0.00975
 36 Pd    0.00028   -0.00144    0.02706
 37 Pd    0.00348   -0.00387   -0.01477
 38 Pd   -0.00653    0.00363    0.01330
 39 Pd    0.00442    0.00726   -0.01310
 40 Pd   -0.00779   -0.00174    0.00335
 41 Pd    0.00809   -0.01276    0.01008
 42 Au   -0.00186    0.01292   -0.01109
 43 Au   -0.00496   -0.01425   -0.00156
 44 Pd   -0.00084   -0.00001    0.02286
 45 Au   -0.00897    0.00543    0.00329
 46 Au    0.00244   -0.00133    0.02291
 47 Pd   -0.00493    0.00501    0.02177
 48 Pd    0.00580    0.00430   -0.02668
 49 Pd    0.00548   -0.01596   -0.01816
 50 Au    0.00124    0.00452   -0.00780
 51 Au   -0.00213   -0.00502    0.01406
 52 Pd    0.00909    0.00423   -0.00060
 53 Pd    0.00078   -0.00794    0.00699
 54 Pd   -0.00700   -0.00440    0.00508
 55 Pd   -0.00159    0.00272    0.00973
 56 Pd   -0.00870    0.01895    0.00063
 57 Pd    0.00964    0.00160   -0.01514
 58 Pd    0.01192    0.01479   -0.01697
 59 Pd   -0.01201   -0.01824   -0.01417
 60 Pd    0.00285   -0.00082   -0.00875
 61 Pd   -0.00791    0.00268   -0.01019
 62 Pd   -0.00131   -0.00427   -0.01161
 63 Au    0.00478   -0.00280    0.00637

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    59.476    59.476   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    238.790   238.790   1.1% |
Hamiltonian:                                31.672     0.142   0.0% |
 Atomic:                                     6.854     5.461   0.0% |
  XC Correction:                             1.393     1.393   0.0% |
 Calculate atomic Hamiltonians:             18.558    18.558   0.1% |
 Communicate:                                0.076     0.076   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 5.967     5.967   0.0% |
LCAO initialization:                       248.330     0.347   0.0% |
 LCAO eigensolver:                          10.251     0.005   0.0% |
  Calculate projections:                     0.148     0.148   0.0% |
  DenseAtomicCorrection:                     0.119     0.119   0.0% |
  Distribute overlap matrix:                 0.027     0.027   0.0% |
  Orbital Layouts:                           1.831     1.831   0.0% |
  Potential matrix:                          8.007     8.007   0.0% |
  Sum over cells:                            0.113     0.113   0.0% |
 LCAO to grid:                             235.564   235.564   1.1% |
 Set positions (LCAO WFS):                   2.168     0.528   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.219     1.219   0.0% |
  ST tci:                                    0.341     0.341   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.652     0.652   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                               20441.991   792.867   3.8% |-|
 Davidson:                               17454.880  3359.601  15.9% |-----|
  Apply H:                                1496.055  1466.928   7.0% |--|
   HMM T:                                   29.127    29.127   0.1% |
  Subspace diag:                          2801.983     0.040   0.0% |
   calc_h_matrix:                         1974.497   515.674   2.4% ||
    Apply H:                              1458.824  1427.465   6.8% |--|
     HMM T:                                 31.359    31.359   0.1% |
   diagonalize:                             74.256    74.256   0.4% |
   rotate_psi:                             753.190   753.190   3.6% ||
  calc. matrices:                         6197.774  3282.393  15.6% |-----|
   Apply H:                               2915.381  2858.102  13.5% |----|
    HMM T:                                  57.279    57.279   0.3% |
  diagonalize:                            2194.316  2194.316  10.4% |---|
  rotate_psi:                             1405.151  1405.151   6.7% |--|
 Density:                                 1432.999     0.008   0.0% |
  Atomic density matrices:                   5.573     5.573   0.0% |
  Mix:                                     560.919   560.919   2.7% ||
  Multipole moments:                         0.176     0.176   0.0% |
  Pseudo density:                          866.322   866.314   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              702.307     3.039   0.0% |
  Atomic:                                  111.224    77.627   0.4% |
   XC Correction:                           33.597    33.597   0.2% |
  Calculate atomic Hamiltonians:           438.290   438.290   2.1% ||
  Communicate:                               0.994     0.994   0.0% |
  Poisson:                                   1.605     1.605   0.0% |
  XC 3D grid:                              147.156   147.156   0.7% |
 Orthonormalize:                            58.939     0.003   0.0% |
  calc_s_matrix:                            10.507    10.507   0.0% |
  inverse-cholesky:                          0.904     0.904   0.0% |
  projections:                              32.866    32.866   0.2% |
  rotate_psi_s:                             14.658    14.658   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      82.585    82.585   0.4% |
-------------------------------------------------------------------
Total:                                             21103.553 100.0%

Memory usage: 2.07 GiB
Date: Wed Mar 29 12:42:59 2023
