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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 11:46:42 2023
Arch:   x86_64
Pid:    95318
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.89 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 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: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     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 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 11:54:13  -235.471759
iter:   2 11:56:36  -219.877023  -1.30  -1.20
iter:   3 11:59:04  -235.870914  -1.33  -1.26
iter:   4 12:01:34  -205.485774  -1.20  -1.23
iter:   5 12:04:03  -195.308310  -0.80  -1.39
iter:   6 12:06:31  -188.048039  -1.81  -1.70
iter:   7 12:09:00  -184.199141  -2.13  -1.78
iter:   8 12:11:29  -182.715847  -2.19  -1.85
iter:   9 12:13:55  -183.997965  -2.14  -1.95
iter:  10 12:16:24  -182.169412  -2.74  -2.00
iter:  11 12:18:53  -181.807720  -3.05  -2.07
iter:  12 12:21:22  -181.586494  -3.09  -2.16
iter:  13 12:23:46  -181.373564c -2.99  -2.28
iter:  14 12:26:05  -181.342450c -3.48  -2.47
iter:  15 12:28:25  -181.515452c -3.48  -2.56
iter:  16 12:30:49  -181.373554c -3.72  -2.50
iter:  17 12:33:12  -181.246231c -3.84  -2.60
iter:  18 12:35:36  -181.225749c -3.96  -2.84
iter:  19 12:37:59  -181.216504c -4.42  -3.02
iter:  20 12:40:24  -181.212941c -4.78  -3.10
iter:  21 12:42:50  -181.214358c -4.67  -3.18
iter:  22 12:45:13  -181.234767c -4.73  -3.18
iter:  23 12:47:35  -181.209499c -4.87  -3.06
iter:  24 12:50:00  -181.209068c -5.49  -3.40
iter:  25 12:52:23  -181.208974c -5.85  -3.43
iter:  26 12:54:47  -181.209120c -5.94  -3.48
iter:  27 12:57:15  -181.209018c -5.88  -3.57
iter:  28 12:59:46  -181.211595c -5.74  -3.65
iter:  29 13:02:14  -181.209076c -6.00  -3.56
iter:  30 13:04:45  -181.208911c -6.39  -3.81
iter:  31 13:07:15  -181.208759c -6.16  -3.90
iter:  32 13:09:44  -181.208850c -6.41  -4.05c
iter:  33 13:12:10  -181.208614c -6.75  -4.12c
iter:  34 13:14:39  -181.208743c -7.07  -4.24c
iter:  35 13:17:08  -181.208451c -7.15  -4.24c
iter:  36 13:19:35  -181.208376c -6.89  -4.36c
iter:  37 13:22:19  -181.208341c -7.56c -4.59c

Converged after 37 iterations.

Dipole moment: (-31.856948, 0.754455, 0.045479) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -308.185592
Potential:      +40.195309
External:        +0.000000
XC:             +92.958913
Entropy (-ST):   -3.506722
Local:           -4.423610
--------------------------
Free energy:   -182.961702
Extrapolated:  -181.208341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50988    1.47243
  0   470     -0.49551    1.41473
  0   471     -0.48122    1.35388
  0   472     -0.46912    1.29986

  1   469     -0.45166    1.21850
  1   470     -0.44012    1.16292
  1   471     -0.42283    1.07774
  1   472     -0.40169    0.97222


Fermi level: -0.40725

No gap

Forces in eV/Ang:
  0 Au    0.09705    0.14626   -0.46013
  1 Pd    0.07897   -0.03191   -0.07361
  2 Pd    0.12174   -0.00018    0.09199
  3 Pd    0.04837   -0.13757    0.09609
  4 Pd   -0.04829    0.05350   -0.23042
  5 Pd    0.02836   -0.09247   -0.27698
  6 Pd    0.14025   -0.02474    0.00950
  7 Pd    0.12539   -0.06024   -0.08694
  8 Au   -0.08841    0.22206    0.04074
  9 Pd   -0.05979    0.37060    0.14872
 10 Au   -0.30867   -0.17510   -0.16368
 11 Au   -0.22625    0.72388    0.18005
 12 Pd    0.16970    0.15153   -0.05935
 13 Au   -0.16064    0.26914    0.80405
 14 Pd   -0.15087    0.05238    0.06566
 15 Au   -0.08287   -0.14625   -0.47351
 16 Au   -0.00731   -0.00150   -0.46712
 17 Pd    0.21941   -0.09978    0.06508
 18 Pd    0.21473   -0.10332    0.07106
 19 Pd    0.10132   -0.07771   -0.09305
 20 Pd    0.03332    0.03993   -0.07199
 21 Pd    0.05048   -0.09806    0.15260
 22 Pd    0.10694   -0.06038    0.39185
 23 Pd   -0.06230   -0.21299    0.05191
 24 Au   -0.09563   -0.21861   -0.00320
 25 Pd    0.10512   -0.05029   -0.04093
 26 Pd    0.15953   -0.29859   -0.09447
 27 Pd   -0.25844   -0.09114    0.12405
 28 Pd   -0.12043   -0.02316   -0.10018
 29 Pd    0.06896   -0.06248    0.16186
 30 Pd    0.11488   -0.02810   -0.08191
 31 Pd    0.00838   -0.01755    0.12354
 32 Pd    0.00710   -0.00122    0.14920
 33 Pd   -0.19911    0.12725    0.05981
 34 Pd   -0.12068    0.05164   -0.03682
 35 Au   -0.03335    0.03612    0.02213
 36 Pd   -0.14703   -0.09292    0.03627
 37 Pd   -0.05670    0.04868   -0.31877
 38 Pd   -0.00216   -0.11136   -0.26838
 39 Au    0.50444   -0.11942   -0.42940
 40 Pd    0.18900    0.22069    0.06667
 41 Pd   -0.05752    0.10739    0.06330
 42 Pd    0.01398    0.15879    0.06059
 43 Pd   -0.03434   -0.20715   -0.19489
 44 Pd   -0.08285    0.08660    0.01390
 45 Pd   -0.07861   -0.11598   -0.11168
 46 Pd    0.27509    0.15176    0.09731
 47 Pd   -0.02974    0.04077    0.10805
 48 Pd    0.01992   -0.00866    0.12058
 49 Pd   -0.13461    0.09585   -0.03406
 50 Pd   -0.22400    0.11173    0.07300
 51 Pd   -0.13170    0.06966    0.26298
 52 Pd   -0.05828    0.20645    0.24316
 53 Pd   -0.01925   -0.02382    0.04580
 54 Pd   -0.07040    0.16697    0.02797
 55 Pd   -0.11765   -0.03861   -0.20316
 56 Pd   -0.14318   -0.25782   -0.41317
 57 Pd    0.06508   -0.20601   -0.36183
 58 Pd    0.05369   -0.08890   -0.40346
 59 Pd    0.10893    0.09430    0.09067
 60 Au    0.35242   -0.28517    0.28468
 61 Au    0.12115    0.03246    0.70779
 62 Au   -0.30393   -0.16551    0.44580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.711977    0.014626    9.953987    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128933    2.454181    9.992639    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551974   -0.000018   10.009199    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963402    2.443615   10.009609    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372501    3.281846   12.293790    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961401    0.809877   12.289135    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553826    3.274022   12.317783    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133575    0.813100   12.308139    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.530960    1.660454   14.637739    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952586    4.132680   14.648537    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.346463    1.620738   14.617298    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.773469    4.168009   14.651671    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231828    4.929897   16.944562    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.780030    2.484286   17.030903    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943478    2.462610   16.957063    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.531514    4.900119    9.952649    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.957834    7.371966    9.953288    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.399270    4.904766   10.006508    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.817566    7.361784   10.007106    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224990    8.183469   12.307527    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.799426    5.737862   12.309634    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382378    8.181434   12.332092    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.969259    5.727830   12.356017    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.371100    6.531693   14.638856    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.786531    8.988503   14.633345    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.225370    6.547963   14.629572    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.649575    8.980505   14.624218    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.351485   -0.009114   16.962903    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.621579    7.369801   16.940479    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546696   -0.006248   16.966684    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.807582    7.369306   16.942307    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378167   -0.001755   10.012354    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796804    2.457250   10.014920    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.844832    0.012725   10.005981    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.271439    2.462536    9.996318    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.698937    3.280108   12.319045    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.268805    0.809832   12.320459    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209189    3.281364   12.284955    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.795877    0.807988   12.289994    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.265302    1.626306   14.590725    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.652523    4.117690   14.640332    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.696519    1.648987   14.639995    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122434    4.111499   14.639724    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536367    4.894029   16.931008    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.112751    2.466032   16.951888    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694411    4.903146   16.939330    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.311016    2.472548   16.960229    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.211885    4.918821   10.010805    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635615    7.371250   10.012058    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.688811    4.924329    9.996594    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.098636    7.383289   10.007300    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.526631    8.198206   12.343131    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115208    5.754513   12.341149    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050462    8.188858   12.321412    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.626582    5.750565   12.319629    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.040622    6.549131   14.613350    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.456833    8.984582   14.592348    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546309    6.532391   14.597482    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.963933    9.001474   14.593320    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.713164    0.009430   16.959565    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.993807    7.343599   16.978966    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.876858    0.003246   17.021277    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.090643    7.355565   16.995077    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:26:11  -192.421336  -1.43
iter:   2 13:28:35  -215.986886  -1.34  -1.81
iter:   3 13:30:59  -185.458339  -1.88  -1.58
iter:   4 13:33:22  -182.503332  -2.44  -2.08
iter:   5 13:35:46  -182.018458  -2.86  -2.32
iter:   6 13:38:09  -181.835630  -3.21  -2.42
iter:   7 13:40:34  -181.627773c -3.47  -2.47
iter:   8 13:43:00  -181.561815c -3.58  -2.67
iter:   9 13:45:27  -181.545140c -3.74  -2.83
iter:  10 13:47:54  -181.540250c -4.41  -2.98
iter:  11 13:50:19  -181.542648c -4.71  -3.04
iter:  12 13:52:46  -181.534589c -4.93  -3.06
iter:  13 13:55:20  -181.532845c -4.84  -3.11
iter:  14 13:57:44  -181.529625c -4.93  -3.22
iter:  15 14:00:08  -181.528868c -5.25  -3.30
iter:  16 14:02:30  -181.528515c -5.51  -3.40
iter:  17 14:04:51  -181.530465c -5.54  -3.43
iter:  18 14:07:14  -181.528977c -5.50  -3.43
iter:  19 14:09:39  -181.528072c -5.52  -3.43
iter:  20 14:12:02  -181.527415c -5.90  -3.61
iter:  21 14:14:25  -181.527458c -5.98  -3.70
iter:  22 14:16:49  -181.527178c -6.20  -3.77
iter:  23 14:19:12  -181.528084c -6.03  -3.83
iter:  24 14:21:37  -181.527131c -6.36  -3.79
iter:  25 14:24:01  -181.527411c -6.60  -3.93
iter:  26 14:26:40  -181.527253c -6.55  -3.97
iter:  27 14:29:04  -181.527390c -6.79  -4.06c
iter:  28 14:31:29  -181.527290c -6.85  -4.12c
iter:  29 14:33:53  -181.527484c -7.28  -4.20c
iter:  30 14:36:18  -181.527307c -7.29  -4.22c
iter:  31 14:38:45  -181.527463c -7.47c -4.22c

Converged after 31 iterations.

Dipole moment: (-38.858080, -2.633747, 0.035966) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -323.815482
Potential:      +53.436478
External:        +0.000000
XC:             +94.999660
Entropy (-ST):   -3.517365
Local:           -4.389436
--------------------------
Free energy:   -183.286145
Extrapolated:  -181.527463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51026    1.44973
  0   470     -0.49864    1.40218
  0   471     -0.48412    1.33962
  0   472     -0.47544    1.30065

  1   469     -0.45382    1.19944
  1   470     -0.44302    1.14710
  1   471     -0.42825    1.07418
  1   472     -0.41171    0.99162


Fermi level: -0.41339

No gap

Forces in eV/Ang:
  0 Au    0.00101    0.00655   -0.19559
  1 Pd    0.01866    0.00554   -0.01843
  2 Pd    0.05263   -0.03223   -0.00299
  3 Pd    0.02535   -0.05402   -0.00208
  4 Pd    0.02276    0.00195    0.05549
  5 Pd   -0.00420   -0.06822   -0.03982
  6 Pd    0.03458    0.07382   -0.03792
  7 Pd   -0.00701   -0.05483   -0.03073
  8 Au   -0.09297   -0.03411    0.00985
  9 Pd    0.02054    0.00805    0.12251
 10 Au    0.21858    0.12695    0.04177
 11 Au   -0.01670   -0.21732    0.18870
 12 Pd    0.11247    0.04961    0.00795
 13 Au   -0.00542    0.04829    0.11447
 14 Pd   -0.06631    0.00574    0.01777
 15 Au   -0.00769    0.01323   -0.14171
 16 Au   -0.02456   -0.01371   -0.10922
 17 Pd    0.03221   -0.00326    0.05402
 18 Pd    0.05708    0.00277    0.05602
 19 Pd    0.02014   -0.01044    0.00305
 20 Pd    0.02182    0.03928   -0.02678
 21 Pd   -0.00696   -0.04409   -0.18854
 22 Pd    0.01059    0.01141   -0.12558
 23 Pd   -0.06983    0.08813    0.12824
 24 Au    0.07826    0.00595    0.02389
 25 Pd    0.05185    0.06260   -0.07033
 26 Pd   -0.07571   -0.07463   -0.06187
 27 Pd   -0.02993   -0.00135   -0.00851
 28 Pd   -0.06110   -0.03356   -0.06494
 29 Pd    0.01031   -0.01315   -0.00777
 30 Pd    0.09596   -0.02921   -0.05421
 31 Pd   -0.00706   -0.03333    0.00153
 32 Pd   -0.01539   -0.00820    0.00162
 33 Pd   -0.03387    0.00860    0.01228
 34 Pd   -0.02193    0.01342   -0.02921
 35 Au    0.02871    0.01912   -0.03403
 36 Pd    0.11620   -0.08412   -0.26672
 37 Pd   -0.08026    0.08558   -0.00024
 38 Pd   -0.06825    0.02002   -0.04066
 39 Au   -0.25939    0.14921    0.19586
 40 Pd   -0.03739    0.05068   -0.04977
 41 Pd    0.12952    0.02223    0.00817
 42 Pd   -0.01675    0.06494   -0.03899
 43 Pd   -0.04824   -0.03246   -0.10060
 44 Pd   -0.03449    0.01863    0.03373
 45 Pd   -0.02418   -0.01627   -0.03469
 46 Pd    0.00705    0.04942    0.03055
 47 Pd    0.02019    0.03503    0.02332
 48 Pd    0.02729    0.00786    0.05234
 49 Pd   -0.05563    0.04791    0.04330
 50 Pd   -0.05984    0.02940    0.09903
 51 Pd    0.03703   -0.05607   -0.11828
 52 Pd    0.01581    0.00867   -0.08080
 53 Pd   -0.05639   -0.00643   -0.05916
 54 Pd   -0.03457    0.02578   -0.01403
 55 Pd    0.01561   -0.01810    0.01948
 56 Pd    0.04544   -0.05629    0.10876
 57 Pd   -0.02975    0.05940    0.12074
 58 Pd   -0.04170   -0.15181    0.09845
 59 Pd    0.04082    0.02087   -0.00986
 60 Au    0.02832   -0.11404    0.03459
 61 Au   -0.01487    0.00042    0.17469
 62 Au    0.00984   -0.04311    0.10891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.713468    0.017385    9.927503    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131962    2.454288    9.989710    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559071   -0.003299   10.010211    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966673    2.436150   10.010773    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374126    3.282810   12.296139    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961380    0.801613   12.281120    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559351    3.281178   12.314060    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134656    0.806659   12.303768    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.520236    1.660161   14.639325    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953820    4.138802   14.663130    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.364285    1.631148   14.619206    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.768532    4.156256   14.673446    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.245699    4.937113   16.944522    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.777180    2.493051   17.054055    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.934573    2.463943   16.959811    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.529545    4.899373    9.931455    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.955230    7.370550    9.935490    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.405687    4.903006   10.012935    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.826446    7.360587   10.013822    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.228489    8.181295   12.306506    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.802122    5.742429   12.305879    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382392    8.175545   12.315094    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.971867    5.728127   12.348848    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.363104    6.537612   14.652646    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.793125    8.985980   14.635730    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.232150    6.553612   14.621831    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.644155    8.968639   14.616571    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.344742   -0.010556   16.963812    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.613640    7.366055   16.932439    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.548732   -0.008480   16.968210    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.818989    7.365932   16.935619    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377568   -0.005396   10.014277    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795340    2.456398   10.017219    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.838537    0.015422   10.008087    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.267481    2.464641    9.992818    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.701380    3.282571   12.315900    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.278523    0.799943   12.293841    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.200211    3.290768   12.280369    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.788903    0.808431   12.282017    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.246130    1.639778   14.604507    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.651423    4.126004   14.636223    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.708874    1.652785   14.641732    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120930    4.120378   14.636624    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.530967    4.887763   16.917984    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.108056    2.469167   16.955518    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.690826    4.899831   16.934202    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.315669    2.479748   16.964730    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213513    4.922968   10.014724    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.638676    7.371926   10.019109    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.681225    4.930575   10.000512    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.089342    7.387880   10.018421    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528514    8.193499   12.334860    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115983    5.758349   12.336408    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.044449    8.187863   12.316048    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622058    5.755578   12.318602    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.040527    6.546737   14.612424    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.459408    8.975166   14.597501    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544213    6.535486   14.604588    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960459    8.984756   14.597563    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.718876    0.012903   16.959859    ( 0.0000,  0.0000,  0.0000)
  60 Au     8.001731    7.327915   16.986559    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.877079    0.003753   17.049178    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.087295    7.348811   17.012538    ( 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 14:42:18  -183.158464  -2.28
iter:   2 14:44:44  -184.627428  -2.27  -2.25
iter:   3 14:47:10  -183.399413  -2.61  -2.12
iter:   4 14:49:34  -181.679940  -3.26  -2.20
iter:   5 14:52:00  -181.610370  -4.00  -2.84
iter:   6 14:54:27  -181.595572c -4.32  -3.03
iter:   7 14:56:52  -181.590464c -4.76  -3.12
iter:   8 14:59:19  -181.585500c -4.51  -3.23
iter:   9 15:01:46  -181.586795c -4.98  -3.39
iter:  10 15:04:13  -181.584198c -5.43  -3.40
iter:  11 15:06:40  -181.584492c -5.75  -3.50
iter:  12 15:09:07  -181.583579c -5.91  -3.55
iter:  13 15:11:33  -181.583268c -5.58  -3.64
iter:  14 15:14:00  -181.583211c -5.90  -3.77
iter:  15 15:16:26  -181.583418c -6.42  -3.84
iter:  16 15:18:53  -181.583054c -6.49  -3.88
iter:  17 15:21:19  -181.583322c -6.30  -3.88
iter:  18 15:23:47  -181.582970c -6.33  -4.02c
iter:  19 15:26:48  -181.582908c -6.66  -4.11c
iter:  20 15:29:16  -181.582892c -7.01  -4.27c
iter:  21 15:31:46  -181.582966c -7.10  -4.34c
iter:  22 15:34:14  -181.582831c -7.37  -4.39c
iter:  23 15:36:41  -181.582934c -7.28  -4.42c
iter:  24 15:39:11  -181.582878c -7.55c -4.51c

Converged after 24 iterations.

Dipole moment: (-39.352701, -3.635980, 0.032859) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -325.723355
Potential:      +54.876896
External:        +0.000000
XC:             +95.492567
Entropy (-ST):   -3.515661
Local:           -4.471155
--------------------------
Free energy:   -183.340709
Extrapolated:  -181.582878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51209    1.44310
  0   470     -0.50345    1.40772
  0   471     -0.48526    1.32916
  0   472     -0.47684    1.29113

  1   469     -0.45628    1.19449
  1   470     -0.44495    1.13946
  1   471     -0.43163    1.07360
  1   472     -0.41535    0.99234


Fermi level: -0.41688

No gap

Forces in eV/Ang:
  0 Au    0.01856   -0.02486   -0.15737
  1 Pd    0.00328    0.01064   -0.00330
  2 Pd   -0.00409   -0.02932   -0.04328
  3 Pd    0.00953   -0.00336   -0.01567
  4 Pd    0.00089    0.01302    0.10387
  5 Pd   -0.01816    0.01429    0.10561
  6 Pd    0.01938    0.04696   -0.02269
  7 Pd   -0.02013   -0.03344   -0.04350
  8 Au    0.09874   -0.02174   -0.03807
  9 Pd    0.02378   -0.04879    0.03438
 10 Au   -0.01010   -0.00991    0.06281
 11 Au    0.01164   -0.01870    0.10010
 12 Pd    0.05998    0.00770    0.02831
 13 Au    0.00417   -0.00114    0.10295
 14 Pd   -0.02418   -0.03073    0.00091
 15 Au   -0.00094    0.02200   -0.07956
 16 Au   -0.01421   -0.00767   -0.08437
 17 Pd   -0.01533    0.01090    0.01711
 18 Pd    0.00203    0.03620   -0.00877
 19 Pd   -0.04214    0.02418    0.01368
 20 Pd   -0.02308   -0.00584    0.11603
 21 Pd   -0.00372   -0.00374   -0.12050
 22 Pd   -0.01653    0.01526   -0.10706
 23 Pd    0.02750    0.01402    0.01690
 24 Au   -0.02162    0.02166   -0.04482
 25 Pd   -0.05544   -0.04611   -0.07019
 26 Pd    0.01211    0.09932   -0.02896
 27 Pd    0.01609    0.01399   -0.04957
 28 Pd    0.01181   -0.00115   -0.01556
 29 Pd    0.00603    0.00623   -0.00723
 30 Pd    0.05202   -0.01567   -0.00157
 31 Pd   -0.00032   -0.02086   -0.07299
 32 Pd   -0.01293    0.00319   -0.04359
 33 Pd    0.00069   -0.02224   -0.04940
 34 Pd    0.00528    0.02234   -0.03172
 35 Au    0.00007   -0.01495   -0.02252
 36 Pd    0.03140   -0.00336   -0.01180
 37 Pd   -0.01604    0.00841    0.09136
 38 Pd    0.01027    0.01022    0.07792
 39 Au    0.01094   -0.02368    0.07154
 40 Pd   -0.06563   -0.03614   -0.07824
 41 Pd   -0.08113   -0.02913   -0.04904
 42 Pd   -0.01140    0.01842   -0.08168
 43 Pd   -0.05220    0.00358   -0.00401
 44 Pd   -0.01415    0.00059    0.05389
 45 Pd    0.00845    0.01208    0.00601
 46 Pd   -0.05257   -0.00342    0.00333
 47 Pd    0.02408    0.01476   -0.03652
 48 Pd    0.00857    0.00471   -0.03194
 49 Pd   -0.01283    0.01413    0.01761
 50 Pd    0.00506   -0.00788    0.02313
 51 Pd    0.04262   -0.03601   -0.08419
 52 Pd    0.04060   -0.02321   -0.08436
 53 Pd    0.00706    0.00171    0.02581
 54 Pd    0.01017   -0.02717    0.00243
 55 Pd    0.05880    0.01184    0.03080
 56 Pd    0.03909    0.01864    0.13262
 57 Pd   -0.04414    0.05588    0.08990
 58 Pd   -0.04919    0.05202    0.08344
 59 Pd   -0.00496   -0.02029   -0.02186
 60 Au   -0.02297   -0.02871    0.06558
 61 Au   -0.00729   -0.01598    0.06642
 62 Au    0.03080    0.00478    0.06834

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.716803    0.016097    9.894835    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133989    2.455516    9.987746    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.562099   -0.008325   10.005675    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969448    2.431977   10.009732    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374729    3.285053   12.309023    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959243    0.799469   12.289602    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.564687    3.289934   12.309706    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133150    0.799526   12.296164    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.527498    1.658272   14.635465    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957037    4.136925   14.674224    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.369358    1.633637   14.627103    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.766924    4.151940   14.695860    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.259738    4.941774   16.947758    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.775811    2.497769   17.080004    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.927157    2.460931   16.961368    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.528245    4.901165    9.910608    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.952333    7.368992    9.915524    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.407442    4.903187   10.018064    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.831380    7.364122   10.015899    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225195    8.183032   12.307374    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800559    5.743822   12.318320    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382148    8.172162   12.293580    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.971381    5.729888   12.334184    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.362832    6.540985   14.660835    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.792868    8.986673   14.631193    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.228627    6.550114   14.609681    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.644002    8.974611   14.609335    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.342778   -0.009821   16.958588    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.611211    7.364219   16.926668    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.550632   -0.008922   16.968640    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.830763    7.362439   16.932231    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377308   -0.009601   10.006588    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.793147    2.456424   10.013433    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.835108    0.014353   10.003127    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.265942    2.468516    9.987252    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.702293    3.281924   12.311865    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.285940    0.794922   12.281175    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.194162    3.296022   12.288379    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.787187    0.809420   12.287128    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.241399    1.642103   14.617446    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.643627    4.126003   14.625076    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.703878    1.651252   14.636675    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118938    4.127104   14.625457    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.522068    4.884670   16.911120    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.103960    2.470937   16.963787    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.690014    4.899427   16.932292    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.312301    2.483029   16.967466    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.217061    4.926732   10.012331    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.641124    7.372761   10.018671    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.675842    4.935386   10.004218    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.085070    7.389329   10.026329    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534038    8.187329   12.322017    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121089    5.757976   12.324969    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.042676    8.187551   12.317140    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.621091    5.755053   12.318580    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.047265    6.547019   14.614991    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.464742    8.972379   14.614375    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538132    6.542858   14.617229    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.953119    8.983683   14.608010    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.721153    0.012269   16.957661    ( 0.0000,  0.0000,  0.0000)
  60 Au     8.003738    7.316488   16.999089    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.876776    0.002129   17.072238    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.088409    7.345830   17.030290    ( 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 15:42:46  -182.081877  -2.52
iter:   2 15:45:11  -181.855315  -2.88  -2.48
iter:   3 15:47:35  -181.822210c -3.53  -2.70
iter:   4 15:50:01  -181.641807c -4.02  -2.63
iter:   5 15:52:25  -181.626292c -4.62  -2.99
iter:   6 15:54:54  -181.620943c -4.63  -3.19
iter:   7 15:57:19  -181.619607c -4.96  -3.33
iter:   8 15:59:45  -181.618449c -5.11  -3.43
iter:   9 16:02:12  -181.618745c -5.57  -3.54
iter:  10 16:04:37  -181.619764c -5.52  -3.59
iter:  11 16:07:05  -181.618596c -5.58  -3.46
iter:  12 16:09:32  -181.617502c -5.95  -3.67
iter:  13 16:11:58  -181.617428c -6.19  -3.83
iter:  14 16:14:23  -181.617270c -6.38  -3.87
iter:  15 16:16:49  -181.617571c -6.43  -3.93
iter:  16 16:19:14  -181.617103c -6.41  -3.97
iter:  17 16:21:41  -181.617262c -6.58  -3.95
iter:  18 16:24:05  -181.617031c -6.66  -4.13c
iter:  19 16:26:32  -181.617042c -7.10  -4.27c
iter:  20 16:28:59  -181.617003c -7.27  -4.36c
iter:  21 16:31:23  -181.617082c -7.22  -4.43c
iter:  22 16:33:51  -181.616957c -7.49c -4.49c

Converged after 22 iterations.

Dipole moment: (-39.607701, -3.085969, 0.030803) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -329.953532
Potential:      +58.364807
External:        +0.000000
XC:             +96.213858
Entropy (-ST):   -3.505401
Local:           -4.489390
--------------------------
Free energy:   -183.369658
Extrapolated:  -181.616957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51593    1.44571
  0   470     -0.50818    1.41410
  0   471     -0.48635    1.31981
  0   472     -0.47817    1.28261

  1   469     -0.45871    1.19088
  1   470     -0.44680    1.13287
  1   471     -0.43471    1.07311
  1   472     -0.41728    0.98606


Fermi level: -0.42007

No gap

Forces in eV/Ang:
  0 Au   -0.00339   -0.00106   -0.08855
  1 Pd    0.00149    0.00142    0.00047
  2 Pd   -0.00688    0.00462   -0.03220
  3 Pd    0.00064    0.01265    0.01994
  4 Pd   -0.00193    0.00723    0.06892
  5 Pd    0.00782    0.04797    0.03063
  6 Pd    0.00380    0.00622   -0.02012
  7 Pd   -0.02653    0.01438   -0.05433
  8 Au   -0.01708    0.03277   -0.01713
  9 Pd   -0.00319    0.01166   -0.02732
 10 Au   -0.00730   -0.02717    0.06609
 11 Au   -0.00885    0.02773    0.07557
 12 Pd    0.02410   -0.01332    0.03427
 13 Au    0.00076   -0.02649    0.07374
 14 Pd   -0.00064   -0.02905    0.02448
 15 Au    0.00010   -0.00398   -0.04722
 16 Au    0.00674    0.00499   -0.07847
 17 Pd   -0.00634    0.01012    0.01683
 18 Pd   -0.01972    0.00109   -0.03670
 19 Pd   -0.02104    0.01116   -0.00539
 20 Pd   -0.04063   -0.03397    0.07559
 21 Pd   -0.03875    0.02592   -0.01548
 22 Pd   -0.02710    0.02160    0.00233
 23 Pd   -0.01301   -0.00190   -0.04235
 24 Au   -0.06563    0.02323   -0.04319
 25 Pd   -0.02239   -0.01830   -0.00570
 26 Pd    0.02925    0.04675    0.01445
 27 Pd    0.03001    0.00559   -0.01060
 28 Pd    0.05703    0.02865   -0.02424
 29 Pd   -0.00798    0.00803   -0.02318
 30 Pd    0.00086    0.00500    0.00358
 31 Pd   -0.00104    0.01109   -0.02378
 32 Pd   -0.00098    0.00864    0.00615
 33 Pd    0.01906   -0.00371   -0.04011
 34 Pd    0.00514    0.00232   -0.00288
 35 Au   -0.00455   -0.03971   -0.02157
 36 Pd   -0.02804    0.01153    0.05064
 37 Pd    0.00249   -0.04652    0.04688
 38 Pd    0.04508   -0.01733    0.06968
 39 Au    0.05637   -0.08081    0.01201
 40 Pd   -0.01016   -0.04285   -0.02330
 41 Pd   -0.04287   -0.01728   -0.03248
 42 Pd   -0.00023   -0.06160   -0.05332
 43 Pd   -0.04018   -0.00108    0.03634
 44 Pd   -0.01002   -0.02032   -0.02518
 45 Pd    0.01736    0.00444   -0.01188
 46 Pd   -0.04032   -0.02645   -0.00637
 47 Pd   -0.01251   -0.00158   -0.00785
 48 Pd   -0.00974    0.00475   -0.03757
 49 Pd    0.01804   -0.01124   -0.01549
 50 Pd    0.02450   -0.01722   -0.03773
 51 Pd    0.02877    0.01631    0.02462
 52 Pd    0.03948   -0.01746   -0.02244
 53 Pd    0.04540    0.01723    0.06432
 54 Pd    0.03144   -0.00970   -0.00080
 55 Pd    0.01795    0.02546    0.01309
 56 Pd    0.02913    0.03917    0.05476
 57 Pd    0.02222    0.01279   -0.00972
 58 Pd   -0.01052    0.06026    0.01114
 59 Pd   -0.02483   -0.03196   -0.02487
 60 Au   -0.00445    0.01399    0.04949
 61 Au    0.00306   -0.00936    0.03233
 62 Au    0.00691    0.02830    0.05689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.717709    0.016125    9.864491    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135632    2.456193    9.986425    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.563992   -0.010256    9.999766    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971327    2.430448   10.012444    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375184    3.287025   12.324055    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959616    0.803350   12.294803    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568381    3.295783   12.304325    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129017    0.797468   12.284780    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.524458    1.661949   14.632162    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958070    4.139245   14.677967    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.375533    1.633815   14.639885    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.764013    4.150121   14.720016    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.271544    4.943278   16.953774    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.774864    2.497703   17.104614    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.922272    2.456117   16.966076    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.527377    4.901164    9.891571    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.951605    7.368788    9.893289    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.408669    4.904316   10.023910    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.832456    7.365226   10.013186    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.221989    8.184669   12.306719    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794984    5.740696   12.332186    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376475    8.173185   12.279225    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.967966    5.733713   12.327127    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.358662    6.543812   14.661381    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.785452    8.989778   14.624241    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.226096    6.548058   14.602715    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.646347    8.980209   14.606951    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.344818   -0.009076   16.955464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.616422    7.366655   16.919137    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.550609   -0.008482   16.965697    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.837875    7.361073   16.929813    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376890   -0.010422   10.001071    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.791858    2.457421   10.013536    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.835156    0.014081    9.996310    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.265191    2.470653    9.984060    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.702692    3.276708   12.306531    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.287368    0.792195   12.276527    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.190025    3.293753   12.296790    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791048    0.807548   12.296799    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.241683    1.635383   14.627945    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.639057    4.121993   14.616831    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699771    1.649237   14.630803    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117800    4.122864   14.613222    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.511913    4.881974   16.910563    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.099947    2.469405   16.963927    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.691296    4.899127   16.928642    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.306420    2.482202   16.968621    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.216946    4.928880   10.011415    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.641392    7.373918   10.015041    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.674646    4.937030   10.004397    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.084786    7.388521   10.026645    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.540669    8.186187   12.318590    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.128694    5.756193   12.316332    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046864    8.189651   12.325064    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.624050    5.754720   12.318124    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052159    6.550104   14.617704    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471578    8.974684   14.629748    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538623    6.548263   14.622512    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.948143    8.987222   14.614781    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.719857    0.008378   16.953357    ( 0.0000,  0.0000,  0.0000)
  60 Au     8.005574    7.310603   17.012057    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.877015    0.000365   17.091496    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.089200    7.347166   17.048654    ( 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 16:37:20  -181.853019  -2.70
iter:   2 16:39:49  -182.023926  -3.15  -2.63
iter:   3 16:42:17  -181.913391c -3.44  -2.52
iter:   4 16:44:43  -181.646987c -4.13  -2.60
iter:   5 16:47:10  -181.642602c -4.72  -3.19
iter:   6 16:49:37  -181.639345c -4.82  -3.30
iter:   7 16:52:04  -181.638296c -5.03  -3.41
iter:   8 16:54:32  -181.637863c -5.50  -3.54
iter:   9 16:57:00  -181.637405c -5.56  -3.61
iter:  10 16:59:23  -181.637459c -5.65  -3.79
iter:  11 17:01:52  -181.637995c -5.92  -3.71
iter:  12 17:04:20  -181.637030c -6.37  -3.79
iter:  13 17:06:46  -181.636993c -6.61  -4.00
iter:  14 17:09:13  -181.636818c -6.57  -4.05c
iter:  15 17:11:40  -181.636743c -6.67  -4.16c
iter:  16 17:14:06  -181.636592c -6.97  -4.27c
iter:  17 17:16:33  -181.636798c -7.21  -4.37c
iter:  18 17:18:58  -181.636569c -7.20  -4.28c
iter:  19 17:21:24  -181.636621c -7.35  -4.48c
iter:  20 17:23:49  -181.636614c -7.36  -4.59c
iter:  21 17:26:19  -181.636633c -7.82c -4.70c

Converged after 21 iterations.

Dipole moment: (-39.776408, -2.479540, 0.032652) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -333.310867
Potential:      +61.091970
External:        +0.000000
XC:             +96.828477
Entropy (-ST):   -3.495529
Local:           -4.498448
--------------------------
Free energy:   -183.384397
Extrapolated:  -181.636633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51945    1.44956
  0   470     -0.51136    1.41671
  0   471     -0.48775    1.31463
  0   472     -0.47937    1.27637

  1   469     -0.46102    1.18972
  1   470     -0.44849    1.12864
  1   471     -0.43728    1.07321
  1   472     -0.41826    0.97821


Fermi level: -0.42262

No gap

Forces in eV/Ang:
  0 Au   -0.01313    0.00938   -0.02223
  1 Pd   -0.00314   -0.00691   -0.02119
  2 Pd   -0.00913    0.01822   -0.01446
  3 Pd    0.00381    0.02700    0.02808
  4 Pd    0.00521   -0.00698    0.02446
  5 Pd    0.01821    0.03942   -0.00694
  6 Pd   -0.00706   -0.02069   -0.02171
  7 Pd   -0.00760    0.01869   -0.04616
  8 Au   -0.00051    0.01776   -0.01907
  9 Pd   -0.03066    0.01121   -0.03320
 10 Au   -0.04996   -0.00840    0.03441
 11 Au    0.00166    0.03577    0.04845
 12 Pd   -0.00128   -0.01322    0.02092
 13 Au    0.00377   -0.02904    0.04405
 14 Pd    0.00674   -0.01101    0.01329
 15 Au    0.01454   -0.00812   -0.01264
 16 Au    0.00885    0.00807   -0.04255
 17 Pd   -0.00985    0.00253    0.02402
 18 Pd   -0.02713   -0.01601   -0.02519
 19 Pd    0.00209   -0.00102   -0.02408
 20 Pd   -0.01526   -0.02665    0.00616
 21 Pd   -0.02568    0.03054    0.01956
 22 Pd   -0.02149    0.01616    0.02094
 23 Pd   -0.01465    0.00423   -0.04364
 24 Au   -0.02593    0.00082   -0.04091
 25 Pd    0.00256    0.00778    0.04113
 26 Pd   -0.00615    0.02520    0.01769
 27 Pd    0.02495   -0.00084    0.04118
 28 Pd    0.04612    0.02964   -0.01778
 29 Pd   -0.01825    0.00071   -0.04381
 30 Pd   -0.02295    0.01510   -0.01545
 31 Pd    0.01071    0.01864    0.03815
 32 Pd    0.00565    0.00286    0.05311
 33 Pd    0.01532    0.00661   -0.01216
 34 Pd   -0.00181   -0.01033    0.00992
 35 Au   -0.01696   -0.01081   -0.02573
 36 Pd   -0.04137    0.01825    0.03838
 37 Pd    0.01191   -0.04485    0.01009
 38 Pd    0.02981   -0.02149    0.01275
 39 Au    0.04920   -0.04000   -0.00436
 40 Pd    0.01790   -0.02328    0.02151
 41 Pd   -0.02640   -0.00516   -0.01377
 42 Pd   -0.00166   -0.02792   -0.00975
 43 Pd   -0.01984    0.00273    0.02133
 44 Pd   -0.01511   -0.03015   -0.05729
 45 Pd    0.01751   -0.00604   -0.03630
 46 Pd   -0.01121   -0.03026   -0.01155
 47 Pd   -0.02479   -0.01255    0.03735
 48 Pd   -0.00685    0.00595   -0.00390
 49 Pd    0.02452   -0.02125   -0.02740
 50 Pd    0.02487   -0.00326   -0.04225
 51 Pd   -0.00626    0.03343    0.04419
 52 Pd    0.00578   -0.00578    0.01943
 53 Pd    0.04696    0.01334    0.01847
 54 Pd    0.02845    0.00187   -0.01385
 55 Pd    0.01395   -0.00235   -0.00816
 56 Pd    0.00774    0.01262    0.00365
 57 Pd    0.01478   -0.02464   -0.02946
 58 Pd    0.02052    0.02623   -0.02118
 59 Pd   -0.02599   -0.02306   -0.01372
 60 Au   -0.00330    0.02346    0.01304
 61 Au    0.00928   -0.00757    0.01951
 62 Au    0.01533    0.01793    0.02385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.716514    0.017078    9.846512    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136015    2.455702    9.982691    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.563971   -0.009309    9.995136    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972984    2.432928   10.016852    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376407    3.286897   12.334691    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961872    0.809270   12.296792    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569367    3.296580   12.298692    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126276    0.798009   12.273657    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.524112    1.664578   14.627907    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954806    4.140677   14.676908    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373267    1.634374   14.650260    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.763371    4.151109   14.738642    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.277658    4.942765   16.959126    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.775107    2.494326   17.121777    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.920321    2.452665   16.969588    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.529042    4.900640    9.880549    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.951989    7.369509    9.877523    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.407834    4.905149   10.030145    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.829860    7.364034   10.009534    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.220842    8.185308   12.303433    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791114    5.736522   12.338924    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371060    8.177039   12.272644    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.963798    5.737557   12.324072    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.354898    6.546799   14.657654    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.780416    8.991268   14.615931    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.225419    6.548582   14.604067    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.645261    8.986202   14.607237    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.348758   -0.008736   16.959295    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.623720    7.371006   16.913170    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.548309   -0.008340   16.958421    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.839172    7.362058   16.926073    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378176   -0.008948   10.003471    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.791799    2.458048   10.020248    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.836806    0.014639    9.991850    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.264477    2.470462    9.983468    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.700834    3.273695   12.300406    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284292    0.792647   12.276364    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.188987    3.288238   12.302403    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.795534    0.804469   12.302264    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.245097    1.629582   14.634658    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.638427    4.117632   14.615207    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.695176    1.647698   14.626329    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.116759    4.119099   14.606136    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.504431    4.881144   16.911785    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.095847    2.465011   16.957465    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693930    4.898168   16.922047    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.302252    2.478388   16.967859    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214195    4.928549   10.016074    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.641090    7.375302   10.013626    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.676652    4.935516   10.001578    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.087386    7.388135   10.022737    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.543067    8.189025   12.320411    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.132719    5.754563   12.313736    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.053983    8.192067   12.329555    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.628586    5.754755   12.315875    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.056935    6.550603   14.618205    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.476070    8.976605   14.638897    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539514    6.548309   14.623439    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.948015    8.990678   14.616825    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716346    0.003931   16.949617    ( 0.0000,  0.0000,  0.0000)
  60 Au     8.005645    7.309898   17.019478    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.878042   -0.001519   17.103825    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.092323    7.349497   17.060343    ( 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 17:29:53  -181.854845  -2.92
iter:   2 17:32:21  -182.296555  -3.12  -2.67
iter:   3 17:34:49  -181.851466c -3.40  -2.43
iter:   4 17:37:18  -181.656023  -4.17  -2.64
iter:   5 17:39:44  -181.651068c -4.88  -3.23
iter:   6 17:42:12  -181.648776c -5.12  -3.37
iter:   7 17:44:39  -181.647562c -5.14  -3.47
iter:   8 17:47:05  -181.647418c -5.51  -3.61
iter:   9 17:49:32  -181.647124c -5.90  -3.71
iter:  10 17:51:59  -181.648333c -5.95  -3.71
iter:  11 17:54:25  -181.647084c -5.90  -3.71
iter:  12 17:56:52  -181.646903c -6.36  -3.98
iter:  13 17:59:19  -181.646849c -6.65  -4.05c
iter:  14 18:01:47  -181.646856c -6.91  -4.11c
iter:  15 18:04:12  -181.646629c -6.91  -4.17c
iter:  16 18:06:39  -181.646960c -6.95  -4.17c
iter:  17 18:09:07  -181.646667c -7.09  -4.15c
iter:  18 18:11:36  -181.646643c -7.30  -4.34c
iter:  19 18:14:03  -181.646639c -7.36  -4.43c
iter:  20 18:16:30  -181.646644c -7.47c -4.49c

Converged after 20 iterations.

Dipole moment: (-39.914754, -2.084944, 0.033404) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -335.271353
Potential:      +62.728995
External:        +0.000000
XC:             +97.146567
Entropy (-ST):   -3.491326
Local:           -4.505190
--------------------------
Free energy:   -183.392307
Extrapolated:  -181.646644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52093    1.45062
  0   470     -0.51281    1.41769
  0   471     -0.48921    1.31570
  0   472     -0.47971    1.27235

  1   469     -0.46239    1.19045
  1   470     -0.44985    1.12936
  1   471     -0.43860    1.07369
  1   472     -0.41844    0.97305


Fermi level: -0.42383

No gap

Forces in eV/Ang:
  0 Au   -0.01312    0.00545    0.02828
  1 Pd   -0.00121   -0.00390   -0.03535
  2 Pd   -0.00003    0.01371    0.00002
  3 Pd    0.01266    0.02217    0.01241
  4 Pd    0.01297   -0.00452    0.02358
  5 Pd    0.01642   -0.00075   -0.01862
  6 Pd   -0.02031   -0.01250   -0.01821
  7 Pd    0.00114    0.00906   -0.02961
  8 Au   -0.02461    0.00316   -0.02352
  9 Pd   -0.02365    0.01398   -0.01919
 10 Au   -0.00077    0.00615    0.00342
 11 Au   -0.00735    0.01904    0.00934
 12 Pd    0.00068    0.00366    0.02472
 13 Au    0.00531   -0.02108    0.01421
 14 Pd   -0.00708    0.00868    0.01060
 15 Au    0.01094    0.00009    0.01429
 16 Au    0.00276    0.00850    0.00588
 17 Pd   -0.00923   -0.00378    0.01742
 18 Pd   -0.02001   -0.01510   -0.00231
 19 Pd    0.02359   -0.01135   -0.02224
 20 Pd    0.01553   -0.00574    0.00018
 21 Pd   -0.00889    0.01712   -0.00571
 22 Pd   -0.01345    0.01214    0.00890
 23 Pd   -0.01007   -0.00508   -0.02691
 24 Au    0.01229   -0.00238   -0.03314
 25 Pd    0.02740    0.00894    0.02073
 26 Pd   -0.00443   -0.01156   -0.00984
 27 Pd    0.00805   -0.00642    0.05681
 28 Pd    0.01978    0.01030   -0.00504
 29 Pd   -0.02034   -0.00587   -0.03951
 30 Pd   -0.01903    0.01549   -0.02168
 31 Pd    0.01008    0.01272    0.05095
 32 Pd    0.00326    0.00091    0.04931
 33 Pd    0.00684    0.00525    0.00678
 34 Pd   -0.01264   -0.00982    0.00097
 35 Au   -0.00664    0.01412   -0.00427
 36 Pd   -0.01893    0.00978    0.00152
 37 Pd    0.00793   -0.01096    0.02357
 38 Pd   -0.00156   -0.00725    0.01572
 39 Au   -0.02216    0.00414   -0.00409
 40 Pd    0.01548    0.00957    0.01539
 41 Pd    0.01761    0.00560   -0.02003
 42 Pd   -0.00352   -0.01039   -0.00207
 43 Pd   -0.00034   -0.00495    0.00284
 44 Pd   -0.00730   -0.02499   -0.05403
 45 Pd    0.00769   -0.00499   -0.02814
 46 Pd    0.01011   -0.01652    0.00407
 47 Pd   -0.01426   -0.01153    0.04503
 48 Pd    0.00353    0.00258    0.01727
 49 Pd    0.01659   -0.00619   -0.02753
 50 Pd    0.01551    0.00219   -0.01771
 51 Pd   -0.01699    0.01175    0.01674
 52 Pd   -0.01242    0.00369    0.00942
 53 Pd    0.01229    0.00008   -0.00064
 54 Pd    0.00880    0.01465    0.00622
 55 Pd    0.00007    0.00200   -0.02127
 56 Pd   -0.01731   -0.00560   -0.00671
 57 Pd    0.00215   -0.02002   -0.01363
 58 Pd    0.01486   -0.01652   -0.01718
 59 Pd   -0.00772   -0.01620   -0.00458
 60 Au    0.00072    0.00876   -0.02187
 61 Au    0.00926   -0.00310    0.00857
 62 Au    0.00868   -0.00524   -0.00686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.714427    0.017831    9.840563    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136070    2.455152    9.976270    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.563887   -0.007410    9.992458    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975554    2.437014   10.020221    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378712    3.286496   12.344303    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964859    0.811997   12.296668    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.567174    3.295934   12.293464    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124806    0.799152   12.264123    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.521421    1.666056   14.622303    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950613    4.142673   14.674068    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.372517    1.635129   14.656252    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.762104    4.153935   14.749218    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.281237    4.943103   16.965433    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.776017    2.489805   17.132413    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.918180    2.451873   16.972722    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.531160    4.900746    9.876774    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.952378    7.370920    9.870434    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.405964    4.905192   10.035366    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.825923    7.361985   10.007373    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.222965    8.184387   12.299232    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791122    5.733743   12.343963    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367281    8.181080   12.267328    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959818    5.741176   12.322618    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.352230    6.547422   14.652336    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.779306    8.992104   14.607096    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.228098    6.549240   14.606324    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.644721    8.988560   14.605635    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.351895   -0.009261   16.967894    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.629979    7.374332   16.909710    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.544580   -0.008948   16.949789    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.837784    7.364425   16.921619    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380031   -0.006799   10.010234    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.792024    2.458554   10.029111    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.838595    0.015230    9.990024    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.262535    2.469354    9.982870    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.699228    3.273915   12.296996    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280742    0.794188   12.276656    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.189446    3.284340   12.309692    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.797550    0.802293   12.308459    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.243619    1.626909   14.637903    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.639296    4.116446   14.615333    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.694582    1.647345   14.620765    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.115704    4.115757   14.601405    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.500405    4.880134   16.912932    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.092988    2.459651   16.947924    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.696276    4.897332   16.915594    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.300941    2.474345   16.968181    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.211388    4.927023   10.023545    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.641512    7.376298   10.014700    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.679720    4.934217    9.996750    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.090844    7.387996   10.018781    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.542544    8.191329   12.322424    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.133504    5.753958   12.312542    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058870    8.193180   12.332221    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.631960    5.756386   12.315992    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.059700    6.551576   14.615990    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.476191    8.977218   14.643939    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539795    6.546530   14.623127    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.949189    8.990859   14.616570    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.713660   -0.000647   16.946981    ( 0.0000,  0.0000,  0.0000)
  60 Au     8.005424    7.310536   17.020590    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.879638   -0.002973   17.110973    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.095198    7.349967   17.065346    ( 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 18:20:06  -181.726774  -3.10
iter:   2 18:22:33  -181.697058  -3.58  -2.88
iter:   3 18:24:58  -181.659997c -4.29  -3.05
iter:   4 18:27:23  -181.662883c -4.73  -3.25
iter:   5 18:29:53  -181.653793c -5.06  -3.25
iter:   6 18:32:18  -181.653081c -5.28  -3.51
iter:   7 18:34:43  -181.652716c -5.43  -3.64
iter:   8 18:37:09  -181.652560c -5.73  -3.78
iter:   9 18:39:38  -181.652476c -6.11  -3.91
iter:  10 18:42:07  -181.653752c -6.01  -3.96
iter:  11 18:44:27  -181.652327c -6.24  -3.81
iter:  12 18:46:54  -181.652373c -6.55  -4.02c
iter:  13 18:49:19  -181.652376c -6.86  -4.18c
iter:  14 18:51:43  -181.652333c -7.03  -4.23c
iter:  15 18:54:09  -181.652283c -7.03  -4.33c
iter:  16 18:56:34  -181.652433c -7.11  -4.42c
iter:  17 18:59:00  -181.652220c -7.37  -4.39c
iter:  18 19:01:29  -181.652276c -7.51c -4.51c

Converged after 18 iterations.

Dipole moment: (-39.446834, -1.851900, 0.033290) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -335.341684
Potential:      +62.763475
External:        +0.000000
XC:             +97.171955
Entropy (-ST):   -3.488580
Local:           -4.501733
--------------------------
Free energy:   -183.396566
Extrapolated:  -181.652276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52120    1.45079
  0   470     -0.51311    1.41798
  0   471     -0.48976    1.31718
  0   472     -0.47924    1.26910

  1   469     -0.46308    1.19269
  1   470     -0.45062    1.13204
  1   471     -0.43891    1.07413
  1   472     -0.41833    0.97135


Fermi level: -0.42406

No gap

Forces in eV/Ang:
  0 Au   -0.00420    0.00419    0.03100
  1 Pd   -0.00306    0.00414   -0.03116
  2 Pd    0.00413    0.00629    0.00276
  3 Pd    0.01049    0.00947    0.00327
  4 Pd   -0.00562    0.00923    0.00093
  5 Pd   -0.00328   -0.01246   -0.01448
  6 Pd   -0.01009   -0.00459   -0.01075
  7 Pd    0.00979    0.00594   -0.00678
  8 Au    0.00911   -0.00605   -0.02104
  9 Pd   -0.01089   -0.00654   -0.00670
 10 Au   -0.00965    0.00747    0.01759
 11 Au   -0.00448    0.00363    0.01428
 12 Pd   -0.00284    0.00582    0.00923
 13 Au    0.00396   -0.00495   -0.00828
 14 Pd   -0.00819    0.00936   -0.01385
 15 Au    0.00291    0.00559    0.01908
 16 Au   -0.00472    0.00319    0.01792
 17 Pd   -0.00501   -0.00494    0.01627
 18 Pd   -0.00375   -0.00727    0.01018
 19 Pd    0.01199   -0.00647   -0.01592
 20 Pd    0.01826    0.01844   -0.01247
 21 Pd    0.01223   -0.00623    0.00045
 22 Pd    0.00580   -0.00610    0.00343
 23 Pd    0.00356    0.00268   -0.01160
 24 Au    0.01523   -0.01206   -0.02387
 25 Pd    0.02037    0.00526    0.01454
 26 Pd    0.00513   -0.01177   -0.00401
 27 Pd   -0.01317   -0.00197    0.03436
 28 Pd   -0.00807   -0.00391    0.00585
 29 Pd   -0.00042   -0.00304   -0.02980
 30 Pd   -0.00787    0.00326   -0.02652
 31 Pd    0.00814    0.00341    0.03663
 32 Pd    0.00183   -0.00015    0.04146
 33 Pd   -0.00504    0.00268    0.01874
 34 Pd   -0.00930   -0.00072    0.00336
 35 Au   -0.00217    0.01686   -0.01803
 36 Pd    0.00092    0.00816   -0.00319
 37 Pd    0.01117    0.01798    0.01584
 38 Pd   -0.01384    0.00416    0.00445
 39 Au   -0.01724    0.01991    0.01767
 40 Pd   -0.00029    0.01326    0.02379
 41 Pd    0.00166   -0.00296   -0.01502
 42 Pd    0.00188    0.01460    0.00635
 43 Pd    0.01563   -0.01124   -0.01057
 44 Pd    0.00014   -0.00881   -0.03299
 45 Pd   -0.00262   -0.00714   -0.01185
 46 Pd    0.01906   -0.00156   -0.00304
 47 Pd    0.00295   -0.00623    0.04173
 48 Pd    0.00927   -0.00393    0.01618
 49 Pd    0.00195    0.00207   -0.01322
 50 Pd    0.00385    0.00574    0.00203
 51 Pd   -0.01734   -0.00346    0.00341
 52 Pd   -0.01662    0.00617   -0.00616
 53 Pd   -0.00857   -0.00858   -0.02147
 54 Pd   -0.00442    0.00125    0.00239
 55 Pd   -0.00251   -0.00137   -0.00797
 56 Pd   -0.01893   -0.01283   -0.00005
 57 Pd   -0.01098   -0.00640   -0.00603
 58 Pd    0.00212   -0.01805   -0.02123
 59 Pd    0.00542   -0.00222   -0.01066
 60 Au   -0.00196   -0.00782   -0.03110
 61 Au    0.00473   -0.00336    0.00068
 62 Au    0.00688   -0.01393   -0.01769

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    75.398    75.398   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    313.502   313.502   1.2% |
Hamiltonian:                                45.365     0.164   0.0% |
 Atomic:                                    13.124    11.632   0.0% |
  XC Correction:                             1.492     1.492   0.0% |
 Calculate atomic Hamiltonians:             23.768    23.768   0.1% |
 Communicate:                                0.106     0.106   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 8.125     8.125   0.0% |
LCAO initialization:                       225.246     0.328   0.0% |
 LCAO eigensolver:                          10.114     0.003   0.0% |
  Calculate projections:                     0.154     0.154   0.0% |
  DenseAtomicCorrection:                     0.105     0.105   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.718     1.718   0.0% |
  Potential matrix:                          8.028     8.028   0.0% |
  Sum over cells:                            0.091     0.091   0.0% |
 LCAO to grid:                             212.844   212.844   0.8% |
 Set positions (LCAO WFS):                   1.960     0.442   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.124     1.124   0.0% |
  ST tci:                                    0.317     0.317   0.0% |
  mktci:                                     0.074     0.074   0.0% |
PWDescriptor:                                0.954     0.954   0.0% |
Redistribute:                                0.084     0.084   0.0% |
SCF-cycle:                               25368.758  1644.913   6.3% |--|
 Davidson:                               20945.938  3996.731  15.3% |-----|
  Apply H:                                1741.728  1707.009   6.5% |--|
   HMM T:                                   34.719    34.719   0.1% |
  Subspace diag:                          3278.392     0.053   0.0% |
   calc_h_matrix:                         2302.721   613.618   2.3% ||
    Apply H:                              1689.102  1651.762   6.3% |--|
     HMM T:                                 37.341    37.341   0.1% |
   diagonalize:                             72.288    72.288   0.3% |
   rotate_psi:                             903.330   903.330   3.5% ||
  calc. matrices:                         7172.660  3765.702  14.4% |-----|
   Apply H:                               3406.959  3336.996  12.8% |----|
    HMM T:                                  69.963    69.963   0.3% |
  diagonalize:                            2923.921  2923.921  11.2% |---|
  rotate_psi:                             1832.506  1832.506   7.0% |--|
 Density:                                 1849.725     0.010   0.0% |
  Atomic density matrices:                   3.533     3.533   0.0% |
  Mix:                                     700.018   700.018   2.7% ||
  Multipole moments:                         0.220     0.220   0.0% |
  Pseudo density:                         1145.945  1145.935   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              856.404     3.884   0.0% |
  Atomic:                                  115.320    78.840   0.3% |
   XC Correction:                           36.480    36.480   0.1% |
  Calculate atomic Hamiltonians:           548.878   548.878   2.1% ||
  Communicate:                               1.745     1.745   0.0% |
  Poisson:                                   1.900     1.900   0.0% |
  XC 3D grid:                              184.678   184.678   0.7% |
 Orthonormalize:                            71.778     0.004   0.0% |
  calc_s_matrix:                            12.865    12.865   0.0% |
  inverse-cholesky:                          1.254     1.254   0.0% |
  projections:                              38.643    38.643   0.1% |
  rotate_psi_s:                             19.012    19.012   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     100.484   100.484   0.4% |
-------------------------------------------------------------------
Total:                                             26129.794 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:02:12 2023
