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

User:   lacmarco@node440.cluster
Date:   Mon Mar 27 12:30:29 2023
Arch:   x86_64
Pid:    30662
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: -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: 254.24 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd    Pd     PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Pd     Pd    PAu    PAu    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    AAu    PPd    Au                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PPd    AAu    Pd                    
                                                            
            Pd     Pd     Au     Pd                         
       Au     Pd     Au     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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Au     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 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 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 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Au     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 Pd    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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Au     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 Au     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 Pd     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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    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 Au    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 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:38:37  -235.186848
iter:   2 12:41:41  -218.354365  -1.30  -1.20
iter:   3 12:44:52  -218.114135  -1.36  -1.27
iter:   4 12:47:59  -223.314926  -0.94  -1.30
iter:   5 12:51:11  -201.109620  -0.83  -1.36
iter:   6 12:54:23  -189.842814  -1.85  -1.73
iter:   7 12:57:34  -184.606949  -1.81  -1.80
iter:   8 13:00:42  -183.868341  -2.48  -1.82
iter:   9 13:03:52  -183.568758  -2.13  -1.91
iter:  10 13:07:04  -181.788926  -2.49  -1.99
iter:  11 13:10:15  -181.619386  -2.96  -2.12
iter:  12 13:13:25  -181.479265c -3.13  -2.17
iter:  13 13:16:38  -181.275407c -2.98  -2.23
iter:  14 13:19:48  -181.250783c -3.09  -2.33
iter:  15 13:22:57  -181.308621c -3.64  -2.43
iter:  16 13:26:06  -181.279805c -3.62  -2.44
iter:  17 13:29:21  -181.175208c -3.69  -2.48
iter:  18 13:32:35  -181.159622c -4.06  -2.67
iter:  19 13:35:48  -181.149278c -4.07  -2.73
iter:  20 13:39:01  -181.142736c -4.28  -2.84
iter:  21 13:42:13  -181.160953c -4.38  -2.93
iter:  22 13:45:23  -181.145248c -4.72  -2.93
iter:  23 13:48:41  -181.137719c -4.75  -3.01
iter:  24 13:51:54  -181.135287c -4.88  -3.20
iter:  25 13:55:06  -181.134000c -5.17  -3.36
iter:  26 13:58:19  -181.132928c -5.39  -3.45
iter:  27 14:01:32  -181.133585c -5.38  -3.55
iter:  28 14:04:45  -181.133816c -5.60  -3.57
iter:  29 14:07:58  -181.131543c -5.73  -3.48
iter:  30 14:11:11  -181.131251c -6.01  -3.78
iter:  31 14:14:27  -181.131023c -6.26  -3.84
iter:  32 14:17:43  -181.130776c -6.31  -3.94
iter:  33 14:21:00  -181.130813c -6.47  -4.04c
iter:  34 14:24:17  -181.130630c -6.50  -4.14c
iter:  35 14:27:31  -181.130600c -6.85  -3.94
iter:  36 14:30:47  -181.130561c -7.31  -4.26c
iter:  37 14:33:59  -181.130517c -7.20  -4.34c
iter:  38 14:37:11  -181.130490c -7.31  -4.43c
iter:  39 14:40:21  -181.130528c -7.69c -4.50c

Converged after 39 iterations.

Dipole moment: (-27.835224, -0.255196, 0.064568) |e|*Ang

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

Kinetic:       -300.579065
Potential:      +33.285891
External:        +0.000000
XC:             +92.369925
Entropy (-ST):   -3.485358
Local:           -4.464600
--------------------------
Free energy:   -182.873207
Extrapolated:  -181.130528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49035    1.40038
  0   470     -0.47954    1.35406
  0   471     -0.46980    1.31071
  0   472     -0.45959    1.26391

  1   469     -0.45901    1.26120
  1   470     -0.44114    1.17618
  1   471     -0.43021    1.12276
  1   472     -0.40561    1.00040


Fermi level: -0.40553

No gap

Forces in eV/Ang:
  0 Pd   -0.00328   -0.00394    0.07162
  1 Pd   -0.30609    0.07934   -0.07395
  2 Au   -0.09614   -0.19858   -0.44848
  3 Au    0.10926   -0.06947   -0.66530
  4 Pd    0.28648    0.05141    0.25815
  5 Pd   -0.05790   -0.17019    0.07929
  6 Au   -0.32398   -0.09372    0.21151
  7 Pd   -0.23739   -0.07933    0.23160
  8 Pd   -0.28957    0.22917   -0.08616
  9 Pd    0.08485    0.21628    0.42918
 10 Au   -0.12621    0.47009   -0.18543
 11 Pd   -0.01550    0.33815    0.09982
 12 Pd    0.10635    0.10329   -0.24312
 13 Au    0.18739    0.32559    0.44185
 14 Pd   -0.22311    0.23245   -0.02453
 15 Pd   -0.29369    0.18059   -0.20718
 16 Pd   -0.00099    0.09173   -0.07093
 17 Au    0.23986    0.11268   -0.64874
 18 Pd   -0.02873    0.02510    0.03858
 19 Pd   -0.17322   -0.01962    0.06388
 20 Pd    0.11319    0.05658    0.25423
 21 Pd    0.08346    0.15631    0.05548
 22 Au   -0.03531    0.32532    0.26331
 23 Pd    0.08559   -0.09406    0.30226
 24 Pd   -0.31706   -0.08615   -0.22290
 25 Pd   -0.20581   -0.17202    0.13278
 26 Au   -0.13067   -0.38942   -0.41851
 27 Au    0.21661   -0.24630    0.85396
 28 Pd   -0.02186   -0.33291    0.06162
 29 Au   -0.33892    0.05187    0.66777
 30 Pd   -0.05595   -0.05293   -0.21450
 31 Pd   -0.01137   -0.17300   -0.09645
 32 Pd    0.13183    0.10569   -0.10261
 33 Au    0.13086   -0.07109   -0.57807
 34 Pd    0.10451    0.09845    0.08024
 35 Pd   -0.08091   -0.15732    0.10708
 36 Pd    0.29767    0.04521    0.24718
 37 Pd    0.05255    0.02598    0.02903
 38 Au    0.00713    0.00789    0.03511
 39 Pd    0.38987    0.02894   -0.09928
 40 Pd   -0.00977   -0.05639    0.07168
 41 Pd   -0.03886    0.01272   -0.03874
 42 Pd   -0.04833    0.02861    0.13708
 43 Pd   -0.09480   -0.00388   -0.27469
 44 Pd   -0.05915    0.11217   -0.09760
 45 Pd   -0.02570    0.01111   -0.13825
 46 Pd    0.12516   -0.00547   -0.08821
 47 Pd    0.06032   -0.04959   -0.03084
 48 Pd    0.08201   -0.02915   -0.02907
 49 Pd    0.06613   -0.04539   -0.01251
 50 Pd   -0.04770   -0.12274    0.05048
 51 Pd    0.02316   -0.11575    0.21411
 52 Pd   -0.09977    0.14539    0.07807
 53 Pd    0.05682   -0.09586   -0.07885
 54 Au    0.00136   -0.02190   -0.00297
 55 Pd    0.16509   -0.14859    0.06760
 56 Pd    0.38226   -0.34008   -0.07767
 57 Pd   -0.01614    0.01961    0.16391
 58 Pd    0.03317   -0.01254   -0.04479
 59 Pd   -0.13390   -0.01215   -0.10002
 60 Pd   -0.03435    0.06412   -0.27892
 61 Pd    0.23106   -0.14795   -0.04060
 62 Pd    0.11344   -0.12953   -0.07273

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701943   -0.000394   10.007162    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.090427    2.465306    9.992605    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.530187   -0.019858    9.955152    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969491    2.450425    9.933470    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.405977    3.281637   12.342648    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952775    0.802105   12.324761    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.507402    3.267124   12.337983    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.097298    0.811191   12.339993    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.510844    1.661165   14.625049    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967050    4.117248   14.676583    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.364708    1.685257   14.615122    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794544    4.129436   14.643647    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225493    4.925073   16.926186    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.814832    2.489931   16.994683    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.936254    2.480617   16.948044    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.510431    4.932803    9.979282    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958466    7.381289    9.992907    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.401316    4.926012    9.935126    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793221    7.374626   10.003858    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.197536    8.189279   12.323220    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.807413    5.739526   12.342255    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385675    8.206871   12.322380    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.955034    5.766400   12.343164    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.385888    6.543586   14.663891    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.764388    9.001749   14.611376    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.194277    6.535790   14.646943    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.620556    8.971423   14.591814    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.398990   -0.024630   17.035894    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631437    7.338825   16.956660    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.505909    0.005187   17.017275    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.790498    7.366823   16.929047    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376193   -0.017300    9.990355    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.809277    2.467941    9.989739    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.877829   -0.007109    9.942193    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.293958    2.467217   10.008024    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.694181    3.260764   12.327540    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.313274    0.823645   12.341551    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.220113    3.279094   12.319736    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796806    0.819913   12.320344    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.253845    1.641142   14.623738    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.632645    4.089981   14.640834    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698385    1.639520   14.629792    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.116203    4.098481   14.647373    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.530320    4.914356   16.923029    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.115121    2.468589   16.940738    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.699702    4.915855   16.936673    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.296023    2.456825   16.941677    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220890    4.909785    9.996916    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.641824    7.369201    9.997093    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708885    4.910205    9.998749    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.116267    7.359842   10.005048    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.542116    8.179665   12.338244    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.111059    5.748407   12.324639    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058069    8.181654   12.308948    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.633758    5.731678   12.316536    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.068896    6.538133   14.640425    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.509378    8.976357   14.625898    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538186    6.554953   14.650056    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.961882    9.009110   14.629186    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.688882   -0.001215   16.940495    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955130    7.378528   16.922606    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.887849   -0.014795   16.946438    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.132380    7.359164   16.943225    ( 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 14:45:08  -196.185235  -1.34
iter:   2 14:48:21  -223.365022  -1.27  -1.73
iter:   3 14:51:34  -183.915438  -1.81  -1.53
iter:   4 14:54:47  -182.204128  -2.47  -2.16
iter:   5 14:58:00  -181.899164  -3.14  -2.34
iter:   6 15:01:15  -181.906795c -3.12  -2.47
iter:   7 15:04:29  -181.606207c -3.61  -2.40
iter:   8 15:07:44  -181.569108c -3.56  -2.69
iter:   9 15:10:55  -181.536032c -3.83  -2.78
iter:  10 15:14:10  -181.529649c -4.45  -2.96
iter:  11 15:17:24  -181.524173c -4.77  -3.04
iter:  12 15:20:33  -181.532267c -4.75  -3.11
iter:  13 15:23:46  -181.527083c -4.63  -3.07
iter:  14 15:26:58  -181.521488c -4.98  -3.13
iter:  15 15:30:11  -181.519212c -5.23  -3.32
iter:  16 15:33:25  -181.519056c -5.53  -3.35
iter:  17 15:36:37  -181.518627c -5.48  -3.44
iter:  18 15:39:50  -181.518159c -5.54  -3.44
iter:  19 15:43:05  -181.517771c -5.72  -3.61
iter:  20 15:46:22  -181.517851c -5.74  -3.56
iter:  21 15:49:36  -181.516749c -6.03  -3.72
iter:  22 15:52:53  -181.516871c -6.11  -3.77
iter:  23 15:56:10  -181.516701c -6.43  -3.88
iter:  24 15:59:27  -181.516913c -6.46  -3.92
iter:  25 16:02:39  -181.516788c -6.78  -3.97
iter:  26 16:05:51  -181.517149c -6.53  -3.97
iter:  27 16:09:12  -181.516766c -6.77  -4.05c
iter:  28 16:12:37  -181.517063c -6.85  -4.10c
iter:  29 16:15:59  -181.517012c -7.19  -4.24c
iter:  30 16:19:19  -181.517175c -7.44c -4.30c

Converged after 30 iterations.

Dipole moment: (-30.858342, 2.463979, 0.066576) |e|*Ang

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

Kinetic:       -324.105224
Potential:      +53.894663
External:        +0.000000
XC:             +94.822217
Entropy (-ST):   -3.491899
Local:           -4.382882
--------------------------
Free energy:   -183.263124
Extrapolated:  -181.517175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49635    1.39179
  0   470     -0.48522    1.34368
  0   471     -0.47628    1.30371
  0   472     -0.46406    1.24724

  1   469     -0.46589    1.25581
  1   470     -0.44547    1.15817
  1   471     -0.43687    1.11603
  1   472     -0.40981    0.98122


Fermi level: -0.41356

No gap

Forces in eV/Ang:
  0 Pd   -0.00686    0.02690    0.05480
  1 Pd   -0.06038   -0.00956    0.01063
  2 Au   -0.04936    0.00769   -0.17520
  3 Au   -0.01554    0.04419   -0.17401
  4 Pd   -0.06843    0.22412   -0.16429
  5 Pd   -0.11691    0.01013   -0.18774
  6 Au    0.11870    0.06861   -0.15795
  7 Pd    0.01696   -0.05359   -0.04667
  8 Pd   -0.08167   -0.08929    0.13247
  9 Pd    0.02390    0.21991    0.17080
 10 Au    0.02633   -0.12119    0.36372
 11 Pd    0.02635    0.06965    0.17723
 12 Pd    0.07629    0.03802   -0.08968
 13 Au    0.03281    0.02375    0.09900
 14 Pd   -0.06338   -0.02685   -0.02756
 15 Pd   -0.02126    0.02611    0.02132
 16 Pd    0.00219    0.00599    0.01177
 17 Au   -0.02607    0.04279   -0.18028
 18 Pd   -0.00872   -0.02203    0.06281
 19 Pd   -0.11005   -0.03115   -0.12593
 20 Pd   -0.05655    0.02808    0.00375
 21 Pd   -0.01761   -0.02018   -0.01827
 22 Au    0.08469   -0.10022   -0.06050
 23 Pd   -0.02474   -0.04411    0.18049
 24 Pd   -0.05849    0.00406    0.06005
 25 Pd   -0.00012   -0.04604    0.03092
 26 Au    0.03141    0.05002    0.29712
 27 Au   -0.01340   -0.01780    0.16264
 28 Pd   -0.00776   -0.04254   -0.02417
 29 Au    0.01177   -0.01978    0.16072
 30 Pd   -0.03383    0.00395   -0.10480
 31 Pd    0.02903   -0.06500   -0.03258
 32 Pd    0.07651    0.00306   -0.02596
 33 Au    0.03449    0.00333   -0.18052
 34 Pd    0.01862    0.00989    0.07573
 35 Pd   -0.06931    0.01540    0.09032
 36 Pd   -0.03717   -0.06044   -0.03447
 37 Pd    0.03504    0.00329    0.02379
 38 Au    0.13850   -0.09313   -0.10879
 39 Pd   -0.00350    0.03856    0.05825
 40 Pd    0.00796    0.00219   -0.01301
 41 Pd    0.02215    0.03035    0.09006
 42 Pd   -0.06409    0.05239    0.02586
 43 Pd   -0.07810    0.02714   -0.09141
 44 Pd   -0.08118    0.05065   -0.03515
 45 Pd   -0.01278   -0.01480   -0.03827
 46 Pd    0.08293   -0.00858   -0.03026
 47 Pd    0.06535    0.00366    0.01080
 48 Pd    0.01930   -0.04849    0.00312
 49 Pd    0.00619   -0.02210    0.02854
 50 Pd    0.00678   -0.02119    0.04016
 51 Pd    0.03872    0.11351   -0.05916
 52 Pd   -0.01686   -0.01840    0.05879
 53 Pd    0.04493   -0.04107   -0.07588
 54 Au    0.00599   -0.00625    0.03666
 55 Pd    0.01609   -0.09391    0.02817
 56 Pd   -0.02299    0.04675    0.09218
 57 Pd    0.03075   -0.06128    0.06653
 58 Pd    0.05236   -0.04216   -0.04898
 59 Pd   -0.06838    0.00396   -0.08962
 60 Pd   -0.00320    0.01372   -0.15011
 61 Pd    0.06712   -0.00149   -0.04801
 62 Pd    0.04219   -0.08195    0.00865

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701121    0.002526   10.014547    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.078192    2.465673    9.992454    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.522965   -0.022583    9.927582    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969734    2.454087    9.902123    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.403533    3.307488   12.329033    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938730    0.800162   12.305313    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.514760    3.273064   12.324233    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094902    0.803802   12.338980    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.496540    1.655369   14.638227    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971238    4.145604   14.703316    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365360    1.680258   14.652226    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797194    4.143279   14.665156    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235895    4.931164   16.911828    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.821860    2.498443   17.013660    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.925184    2.481823   16.944537    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.502771    4.938964    9.977917    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958691    7.383610    9.992937    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.402742    4.932803    9.903380    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791734    7.372629   10.011539    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.182174    8.185460   12.310368    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.803165    5.743669   12.347257    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385222    8.207446   12.321349    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.963815    5.761121   12.341184    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.384681    6.536984   14.689413    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.752165    9.000647   14.614034    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.190552    6.527568   14.652775    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.621692    8.969963   14.617308    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.401406   -0.031051   17.069380    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630180    7.328090   16.955084    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.501105    0.003922   17.047189    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.785727    7.366309   16.913525    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379216   -0.027648    9.984992    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.820162    2.470187    9.985002    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.884025   -0.008020    9.911694    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.297914    2.470092   10.017892    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.685014    3.259640   12.339515    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.314509    0.817739   12.342175    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.224958    3.279928   12.322905    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.812337    0.809699   12.308879    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.260486    1.645951   14.628425    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633354    4.089207   14.640680    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.700148    1.643124   14.639108    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.108204    4.104823   14.652720    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.519926    4.917304   16.907910    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.105027    2.476245   16.935069    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.697817    4.914409   16.929925    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.307503    2.455773   16.936721    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.229245    4.909298    9.997561    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.645450    7.363283    9.996915    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710765    4.906929   10.001696    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.116161    7.355273   10.010424    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.546840    8.190200   12.335526    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.107385    5.748982   12.332584    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.064090    8.175358   12.299088    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.634449    5.730588   12.320559    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.073662    6.525010   14.644777    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.513714    8.975423   14.634747    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541314    6.548492   14.660410    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968303    9.004196   14.622932    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.678863   -0.000993   16.928725    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.954155    7.381210   16.900884    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.899480   -0.017629   16.940367    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.139117    7.347715   16.942875    ( 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 16:24:02  -184.874306  -1.97
iter:   2 16:27:19  -194.316470  -1.89  -2.09
iter:   3 16:30:35  -182.277576  -2.35  -1.80
iter:   4 16:33:52  -181.670060  -3.14  -2.43
iter:   5 16:37:08  -181.634160  -3.79  -2.82
iter:   6 16:40:21  -181.616674c -3.94  -2.90
iter:   7 16:43:35  -181.600954c -4.35  -2.96
iter:   8 16:46:44  -181.603217c -4.48  -3.13
iter:   9 16:49:58  -181.589996c -4.64  -3.08
iter:  10 16:53:12  -181.591318c -5.35  -3.35
iter:  11 16:56:26  -181.588622c -5.44  -3.33
iter:  12 16:59:41  -181.587467c -5.24  -3.48
iter:  13 17:03:01  -181.588070c -5.44  -3.60
iter:  14 17:06:17  -181.587978c -5.83  -3.61
iter:  15 17:09:38  -181.587622c -5.92  -3.73
iter:  16 17:12:54  -181.587347c -6.15  -3.66
iter:  17 17:16:11  -181.587277c -6.18  -3.89
iter:  18 17:19:28  -181.586865c -6.20  -3.80
iter:  19 17:22:44  -181.586877c -6.42  -3.99
iter:  20 17:25:57  -181.586941c -6.29  -4.14c
iter:  21 17:29:12  -181.586779c -7.07  -4.30c
iter:  22 17:32:25  -181.586895c -7.09  -4.32c
iter:  23 17:35:40  -181.586825c -7.66c -4.49c

Converged after 23 iterations.

Dipole moment: (-30.110481, 3.032421, 0.074568) |e|*Ang

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

Kinetic:       -325.911862
Potential:      +55.208030
External:        +0.000000
XC:             +95.373222
Entropy (-ST):   -3.489781
Local:           -4.511323
--------------------------
Free energy:   -183.331715
Extrapolated:  -181.586825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50171    1.39175
  0   470     -0.49095    1.34524
  0   471     -0.47891    1.29119
  0   472     -0.46838    1.24229

  1   469     -0.47112    1.25515
  1   470     -0.45057    1.15686
  1   471     -0.44138    1.11174
  1   472     -0.41357    0.97313


Fermi level: -0.41894

No gap

Forces in eV/Ang:
  0 Pd   -0.00949    0.01265   -0.00669
  1 Pd    0.02386   -0.01473    0.02106
  2 Au    0.00431    0.03589   -0.12016
  3 Au   -0.00743    0.01740   -0.08460
  4 Pd   -0.02982   -0.06271   -0.00658
  5 Pd    0.03907    0.04055   -0.01035
  6 Au    0.07764   -0.00322   -0.02271
  7 Pd    0.06601    0.03749   -0.05015
  8 Pd    0.05788   -0.04686   -0.00468
  9 Pd    0.04988   -0.03579   -0.01342
 10 Au    0.02483   -0.05342   -0.02902
 11 Pd   -0.05333   -0.11092    0.05005
 12 Pd    0.05034   -0.01729    0.05410
 13 Au    0.02125   -0.03354    0.07433
 14 Pd   -0.03312   -0.05396    0.04142
 15 Pd    0.03859   -0.00904    0.02182
 16 Pd    0.00003   -0.01713    0.00433
 17 Au   -0.02844    0.00835   -0.10278
 18 Pd   -0.00907   -0.02863   -0.01031
 19 Pd    0.05856    0.02141    0.01578
 20 Pd   -0.03870   -0.01216   -0.03040
 21 Pd   -0.04962   -0.08786   -0.00094
 22 Au    0.00733   -0.00713   -0.05926
 23 Pd   -0.01422   -0.02312   -0.00622
 24 Pd    0.09342    0.00084    0.04547
 25 Pd    0.06674    0.09564   -0.09498
 26 Au    0.00777    0.07093    0.07562
 27 Au   -0.00309   -0.00288    0.09747
 28 Pd    0.01187    0.04824    0.01900
 29 Au    0.01750   -0.02270    0.08700
 30 Pd    0.00760    0.03120    0.01860
 31 Pd    0.01131    0.01108   -0.03205
 32 Pd    0.01351   -0.01041    0.00088
 33 Au    0.00184    0.01374   -0.11692
 34 Pd   -0.00943   -0.01991    0.03095
 35 Pd    0.04942    0.00071    0.05230
 36 Pd   -0.05795   -0.02492   -0.04493
 37 Pd   -0.07173   -0.00696    0.03880
 38 Au   -0.07739    0.07659    0.02020
 39 Pd   -0.11061    0.01463    0.02754
 40 Pd   -0.01264   -0.00551   -0.03761
 41 Pd    0.00473    0.00010   -0.01288
 42 Pd    0.03387   -0.04810   -0.11708
 43 Pd   -0.04363   -0.00780    0.07945
 44 Pd   -0.02229   -0.00459    0.04975
 45 Pd   -0.02322   -0.01058    0.06312
 46 Pd   -0.00234    0.01007    0.03625
 47 Pd    0.01576    0.01496    0.01204
 48 Pd   -0.01376   -0.02669   -0.01645
 49 Pd   -0.00088   -0.00946    0.01920
 50 Pd    0.03685    0.00408   -0.00229
 51 Pd    0.04176   -0.00050   -0.05791
 52 Pd    0.07173   -0.03536    0.03351
 53 Pd   -0.05723    0.04776    0.07851
 54 Au   -0.03084    0.03718    0.02785
 55 Pd   -0.04096    0.05647   -0.02196
 56 Pd   -0.09350    0.07758    0.05095
 57 Pd   -0.00127    0.02910   -0.13329
 58 Pd   -0.01515   -0.00813   -0.08748
 59 Pd    0.01407   -0.00064   -0.00368
 60 Pd   -0.00112    0.00251    0.01392
 61 Pd   -0.03560    0.03849   -0.01211
 62 Pd   -0.01887    0.00344    0.05071

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699968    0.004454   10.015622    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.077391    2.464390    9.994437    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.521641   -0.019873    9.908479    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969218    2.456549    9.885433    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400448    3.306907   12.325795    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939502    0.803569   12.300094    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.523737    3.273890   12.319241    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.100687    0.805849   12.334047    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.498773    1.649708   14.640517    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977390    4.148602   14.708599    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367816    1.674519   14.657159    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792323    4.135627   14.675181    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.243504    4.930928   16.913744    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.825899    2.497469   17.026184    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.918980    2.476994   16.947937    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.504501    4.939716    9.979482    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958742    7.382536    9.993263    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.400573    4.935348    9.884779    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.790431    7.369314   10.012254    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.184442    8.186763   12.309242    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.798479    5.743445   12.345704    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380213    8.198896   12.321120    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.966443    5.759786   12.335163    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.383113    6.533008   14.694944    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.758430    9.000341   14.618870    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.196171    6.535194   14.644621    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.622510    8.976195   14.629928    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.401997   -0.033187   17.088178    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631073    7.330057   16.956775    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.501243    0.001420   17.063811    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.785349    7.369281   16.911617    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381017   -0.029106    9.980376    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.824172    2.469805    9.983868    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.885807   -0.006945    9.892050    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.298008    2.468870   10.023365    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.687881    3.259194   12.347673    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.309392    0.813972   12.338163    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.218815    3.279448   12.327607    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.807904    0.815252   12.308460    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.251362    1.648555   14.632096    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.632207    4.088378   14.636939    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.700953    1.643954   14.639791    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.109801    4.101377   14.642217    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.513021    4.917155   16.912185    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.100423    2.477664   16.938714    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694992    4.913031   16.934622    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.310019    2.456556   16.939165    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.232801    4.910629    9.998877    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.644991    7.359207    9.995151    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.711205    4.905164   10.004282    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.119808    7.354466   10.011466    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.552177    8.192280   12.329395    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.113705    5.745759   12.337887    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.059692    8.178664   12.304766    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.631464    5.734096   12.324279    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.070829    6.527603   14.643620    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.505809    8.982533   14.641759    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541850    6.550060   14.649410    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968238    9.002259   14.612564    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.677850   -0.001031   16.925575    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.953766    7.382168   16.897018    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.898824   -0.014591   16.937722    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.138881    7.345311   16.947836    ( 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 17:40:28  -181.772667  -2.86
iter:   2 17:43:45  -182.488422  -3.17  -2.70
iter:   3 17:47:01  -181.686746  -3.46  -2.33
iter:   4 17:50:18  -181.623761  -4.34  -2.92
iter:   5 17:53:33  -181.621300c -4.82  -3.27
iter:   6 17:56:48  -181.618706c -5.01  -3.35
iter:   7 18:00:03  -181.617994c -5.09  -3.47
iter:   8 18:03:19  -181.618147c -5.61  -3.61
iter:   9 18:06:34  -181.618704c -5.74  -3.66
iter:  10 18:09:48  -181.617812c -5.80  -3.56
iter:  11 18:13:01  -181.617559c -5.99  -3.81
iter:  12 18:16:16  -181.617120c -6.32  -3.96
iter:  13 18:19:31  -181.617204c -6.62  -4.03c
iter:  14 18:22:45  -181.617172c -6.84  -4.09c
iter:  15 18:26:03  -181.616975c -6.87  -4.12c
iter:  16 18:29:17  -181.617030c -7.00  -4.09c
iter:  17 18:32:34  -181.616939c -7.00  -4.24c
iter:  18 18:35:51  -181.616844c -7.09  -4.35c
iter:  19 18:39:09  -181.616915c -7.37  -4.44c
iter:  20 18:42:22  -181.616901c -7.49c -4.50c

Converged after 20 iterations.

Dipole moment: (-28.688228, 3.204314, 0.074444) |e|*Ang

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

Kinetic:       -329.910645
Potential:      +58.582536
External:        +0.000000
XC:             +95.939994
Entropy (-ST):   -3.483212
Local:           -4.487180
--------------------------
Free energy:   -183.358507
Extrapolated:  -181.616901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50257    1.38626
  0   470     -0.49311    1.34530
  0   471     -0.47930    1.28312
  0   472     -0.47117    1.24531

  1   469     -0.47268    1.25238
  1   470     -0.45321    1.15924
  1   471     -0.44261    1.10720
  1   472     -0.41504    0.96976


Fermi level: -0.42109

No gap

Forces in eV/Ang:
  0 Pd    0.00385   -0.00576   -0.00629
  1 Pd    0.02134    0.00105    0.01337
  2 Au    0.02087    0.00312   -0.05381
  3 Au    0.01340    0.00140   -0.04743
  4 Pd   -0.02161   -0.04672   -0.02087
  5 Pd    0.02316    0.01418   -0.02584
  6 Au    0.06052   -0.03389    0.00314
  7 Pd    0.03432   -0.00905   -0.02291
  8 Pd    0.05062   -0.00886   -0.00651
  9 Pd    0.01024   -0.06830   -0.00922
 10 Au   -0.01908   -0.00758   -0.00907
 11 Pd   -0.02128   -0.04257    0.03498
 12 Pd    0.03229    0.00235    0.02401
 13 Au   -0.00335   -0.03803    0.06168
 14 Pd   -0.02235   -0.05036    0.03474
 15 Pd    0.01984   -0.01307   -0.00597
 16 Pd   -0.00152   -0.00104   -0.03157
 17 Au    0.00056   -0.02634   -0.05560
 18 Pd    0.00336    0.00273   -0.01019
 19 Pd    0.03741    0.06913   -0.00828
 20 Pd   -0.02551   -0.03846   -0.01725
 21 Pd    0.02992   -0.01814    0.00974
 22 Au    0.01587   -0.02932   -0.03464
 23 Pd    0.02044   -0.01897   -0.03028
 24 Pd    0.05408    0.01348   -0.00264
 25 Pd    0.00699    0.02726   -0.03058
 26 Au    0.00076    0.07024    0.02369
 27 Au    0.00218    0.01560    0.08424
 28 Pd    0.00692    0.02827    0.03451
 29 Au    0.00378    0.00016    0.06917
 30 Pd    0.02598    0.00855    0.02485
 31 Pd    0.00273    0.00945   -0.01417
 32 Pd   -0.01004    0.00833   -0.00349
 33 Au   -0.02332    0.00791   -0.05755
 34 Pd   -0.00356   -0.00570    0.03115
 35 Pd    0.02605   -0.00508    0.00996
 36 Pd   -0.03649   -0.00170   -0.02070
 37 Pd   -0.04380    0.01951    0.02882
 38 Au   -0.04352    0.00285   -0.01702
 39 Pd   -0.04755   -0.00162    0.02041
 40 Pd   -0.02097    0.00368   -0.00477
 41 Pd   -0.01390   -0.03534   -0.02987
 42 Pd    0.05259   -0.02893   -0.02486
 43 Pd   -0.04580   -0.00662    0.02571
 44 Pd    0.00114   -0.01318    0.02618
 45 Pd   -0.00268    0.00009    0.02066
 46 Pd   -0.01157    0.00128    0.02839
 47 Pd   -0.00562   -0.00239    0.02012
 48 Pd   -0.00109    0.00211   -0.00040
 49 Pd    0.00642   -0.00302    0.04276
 50 Pd    0.01366    0.00730    0.01947
 51 Pd   -0.04633    0.03050   -0.04944
 52 Pd    0.01671    0.00692   -0.00335
 53 Pd   -0.01562    0.04395    0.04828
 54 Au    0.00667   -0.00099   -0.01340
 55 Pd   -0.00180    0.04164    0.00900
 56 Pd   -0.04566    0.02673    0.02308
 57 Pd   -0.03079    0.03132   -0.05706
 58 Pd   -0.02044    0.02037   -0.03897
 59 Pd    0.00728    0.00148   -0.00552
 60 Pd   -0.02792    0.01049    0.00807
 61 Pd   -0.02108    0.01442   -0.00733
 62 Pd   -0.00576    0.00637    0.01511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699919    0.004950   10.016506    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.078273    2.464058    9.997813    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.523308   -0.018597    9.883142    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.971541    2.458720    9.861597    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394673    3.303090   12.317900    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941380    0.807400   12.289001    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.540572    3.269185   12.314773    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109280    0.803754   12.327317    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.506184    1.644249   14.642974    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.983299    4.143294   14.715131    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365609    1.669604   14.665038    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786427    4.126856   14.690958    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.255412    4.932495   16.916153    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.828869    2.491920   17.047920    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.909388    2.465724   16.955341    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.507302    4.939047    9.978761    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958533    7.382317    9.987603    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.400033    4.933239    9.858403    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.790067    7.367747   10.012271    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.189346    8.199324   12.304722    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.790678    5.737141   12.342923    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.383093    8.191424   12.322631    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.972359    5.752984   12.325567    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.385884    6.526146   14.697414    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.768924    9.002366   14.621201    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.199448    6.542371   14.636073    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.623182    8.991645   14.645319    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.403343   -0.032870   17.120396    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.632538    7.333896   16.963702    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.500802   -0.000037   17.091315    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.788941    7.372228   16.912013    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.383014   -0.030262    9.974300    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.826603    2.471652    9.981651    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.883758   -0.005180    9.865080    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.298254    2.467834   10.033842    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.692284    3.257690   12.356082    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.300570    0.810625   12.332638    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.208626    3.282952   12.335928    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.800667    0.816663   12.302949    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.239576    1.650547   14.638539    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.627910    4.088431   14.634174    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699132    1.638622   14.636444    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118659    4.095561   14.633418    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.499016    4.916434   16.915944    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.096271    2.477549   16.944202    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.692666    4.912071   16.939400    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.311511    2.456985   16.944585    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.235260    4.910741   10.003331    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.645323    7.356334    9.994113    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.713021    4.903036   10.013989    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.124121    7.354406   10.016642    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.547373    8.200865   12.316854    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119218    5.745599   12.341594    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055783    8.187109   12.314547    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.631285    5.735489   12.324512    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.070099    6.533899   14.645565    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.494544    8.990616   14.651226    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537082    6.555363   14.635453    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.965730    9.004032   14.598868    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.676619   -0.000746   16.920596    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.948244    7.385150   16.892091    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.897064   -0.011059   16.933818    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.139097    7.342927   16.953021    ( 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 18:47:08  -182.159189  -2.50
iter:   2 18:50:27  -183.833767  -2.68  -2.43
iter:   3 18:53:45  -181.945376  -2.96  -2.17
iter:   4 18:57:03  -181.654451  -3.91  -2.58
iter:   5 19:00:19  -181.648006c -4.41  -3.07
iter:   6 19:03:35  -181.641125c -4.65  -3.12
iter:   7 19:06:50  -181.638801c -4.69  -3.24
iter:   8 19:10:07  -181.637228c -5.18  -3.39
iter:   9 19:13:23  -181.638465c -5.50  -3.47
iter:  10 19:16:38  -181.637033c -5.57  -3.49
iter:  11 19:19:51  -181.636520c -5.34  -3.53
iter:  12 19:23:04  -181.635906c -6.01  -3.81
iter:  13 19:26:19  -181.636029c -6.28  -3.90
iter:  14 19:29:32  -181.635613c -6.20  -3.95
iter:  15 19:32:49  -181.636076c -6.42  -4.12c
iter:  16 19:36:07  -181.635520c -6.58  -3.99
iter:  17 19:39:25  -181.635545c -6.87  -4.26c
iter:  18 19:42:38  -181.635510c -7.16  -4.41c
iter:  19 19:45:50  -181.635529c -7.43c -4.50c

Converged after 19 iterations.

Dipole moment: (-26.883333, 3.433319, 0.073777) |e|*Ang

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

Kinetic:       -334.002522
Potential:      +61.903054
External:        +0.000000
XC:             +96.678765
Entropy (-ST):   -3.474446
Local:           -4.477603
--------------------------
Free energy:   -183.372752
Extrapolated:  -181.635529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50482    1.37890
  0   470     -0.49687    1.34436
  0   471     -0.48146    1.27475
  0   472     -0.47575    1.24816

  1   469     -0.47580    1.24838
  1   470     -0.45720    1.15932
  1   471     -0.44559    1.10226
  1   472     -0.41804    0.96492


Fermi level: -0.42506

No gap

Forces in eV/Ang:
  0 Pd    0.00363   -0.02055   -0.00585
  1 Pd    0.02736    0.00413    0.00720
  2 Au    0.02106   -0.00603   -0.00270
  3 Au    0.00527   -0.02241   -0.01973
  4 Pd    0.02695   -0.04994    0.00607
  5 Pd    0.02065   -0.01133   -0.01296
  6 Au   -0.03442   -0.02039    0.00799
  7 Pd   -0.02894   -0.00094    0.00459
  8 Pd   -0.01780    0.02672   -0.00912
  9 Pd   -0.03915   -0.02746   -0.01608
 10 Au    0.00592    0.03320   -0.01719
 11 Pd    0.00898    0.01495    0.00021
 12 Pd   -0.01174    0.00294    0.00057
 13 Au   -0.01861   -0.01384    0.02718
 14 Pd    0.00534   -0.01050    0.03566
 15 Pd    0.00694   -0.01631   -0.01779
 16 Pd    0.01160    0.00651   -0.02326
 17 Au    0.01782   -0.00939   -0.00387
 18 Pd    0.00927    0.01229   -0.00657
 19 Pd    0.02944    0.00560   -0.00468
 20 Pd    0.03982   -0.01282   -0.00229
 21 Pd    0.02743    0.02410    0.00446
 22 Au   -0.02552    0.03717    0.00497
 23 Pd    0.00147    0.02029   -0.04214
 24 Pd   -0.01042    0.00414   -0.01257
 25 Pd   -0.01484   -0.01514    0.01402
 26 Au   -0.01287   -0.00640   -0.00654
 27 Au   -0.00236    0.00880    0.04709
 28 Pd    0.00625    0.02005    0.01893
 29 Au   -0.01661    0.00307    0.02674
 30 Pd    0.01871   -0.00971    0.01236
 31 Pd   -0.00953    0.00404   -0.01750
 32 Pd   -0.01309    0.00440   -0.01047
 33 Au   -0.01158    0.00974    0.00267
 34 Pd   -0.00400    0.00115    0.01984
 35 Pd    0.01744   -0.01834   -0.01518
 36 Pd    0.00057    0.02892   -0.00549
 37 Pd    0.00155   -0.00236    0.01269
 38 Au    0.00389    0.01043    0.00217
 39 Pd    0.01004   -0.00889   -0.01379
 40 Pd    0.01868    0.00461    0.02558
 41 Pd   -0.01243   -0.01754   -0.02367
 42 Pd    0.00586   -0.00586    0.04378
 43 Pd   -0.00300   -0.00539   -0.02775
 44 Pd    0.00722   -0.02693   -0.01401
 45 Pd    0.01292    0.00125   -0.03022
 46 Pd   -0.01742    0.00029   -0.00136
 47 Pd   -0.02502   -0.00756    0.00951
 48 Pd    0.01194    0.02510    0.01231
 49 Pd    0.01460    0.00331    0.02665
 50 Pd   -0.02224    0.00528    0.01026
 51 Pd   -0.02291   -0.01376   -0.01033
 52 Pd   -0.01170    0.00817   -0.02451
 53 Pd   -0.01219   -0.01033    0.00945
 54 Au    0.00826    0.01358    0.00154
 55 Pd   -0.01194   -0.00059    0.01911
 56 Pd    0.01528   -0.00625   -0.01015
 57 Pd    0.01920    0.00936    0.01033
 58 Pd   -0.01223    0.00089    0.01622
 59 Pd    0.00862   -0.00643   -0.00873
 60 Pd   -0.02176    0.00563   -0.01991
 61 Pd   -0.00032   -0.01397    0.00896
 62 Pd   -0.00805    0.02464   -0.00748

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700177    0.003113   10.016021    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.081298    2.464241    9.998969    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.525453   -0.018659    9.880355    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.971992    2.456918    9.857647    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396419    3.297997   12.317382    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943568    0.806959   12.286441    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539218    3.267161   12.314523    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107600    0.803781   12.326702    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.505225    1.645812   14.642604    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.980118    4.140490   14.713941    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.366485    1.671518   14.664687    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786661    4.126923   14.692662    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.255419    4.932757   16.916701    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.827305    2.489811   17.052351    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.909126    2.463402   16.959573    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.508615    4.937254    9.977347    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959693    7.382761    9.985121    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.401292    4.932322    9.855727    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.790891    7.368564   10.011687    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.192837    8.200602   12.303742    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.793695    5.735489   12.342123    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385429    8.192528   12.323048    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.970438    5.755780   12.324704    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.385905    6.527572   14.693598    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.769259    9.002960   14.620798    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198854    6.542028   14.636224    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.622181    8.992808   14.647284    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.402951   -0.031880   17.127443    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633332    7.336621   16.965986    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.499544   -0.000098   17.096125    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.790994    7.371724   16.913265    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.382353   -0.029893    9.971935    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.825670    2.472027    9.980494    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.882529   -0.003937    9.862855    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.297766    2.467685   10.036789    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.694527    3.255942   12.355634    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.299364    0.812923   12.331142    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207722    3.282815   12.338000    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.800440    0.818163   12.302719    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.238747    1.649980   14.637962    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.629493    4.088893   14.636181    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697935    1.636690   14.634098    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119814    4.094407   14.636325    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.497477    4.915876   16.913960    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.096388    2.474880   16.943466    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693622    4.912003   16.937142    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.309983    2.457102   16.945002    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.233170    4.910166   10.004662    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.646416    7.358345    9.995180    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.714538    4.903145   10.017397    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.122483    7.354988   10.017988    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.545316    8.200328   12.314366    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.118966    5.745939   12.339741    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.053963    8.186848   12.316487    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.631848    5.737243   12.325038    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.068438    6.534461   14.647419    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.494362    8.991451   14.651457    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538869    6.556614   14.634720    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964386    9.004016   14.598936    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.677432   -0.001362   16.919242    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.945800    7.385878   16.889715    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.896674   -0.011848   16.934300    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.138184    7.345150   16.953049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:50:34  -181.690845  -3.69
iter:   2 19:53:45  -182.206766  -3.50  -2.94
iter:   3 19:56:57  -181.649171  -3.84  -2.43
iter:   4 20:00:12  -181.639841  -4.91  -3.32
iter:   5 20:03:24  -181.639465c -5.58  -3.70
iter:   6 20:06:39  -181.638905c -5.79  -3.77
iter:   7 20:09:54  -181.638746c -5.92  -3.89
iter:   8 20:13:11  -181.638596c -6.38  -4.03c
iter:   9 20:16:25  -181.638942c -6.64  -4.07c
iter:  10 20:19:41  -181.638708c -6.78  -4.07c
iter:  11 20:22:53  -181.638744c -6.72  -4.27c
iter:  12 20:26:05  -181.638757c -7.09  -4.42c
iter:  13 20:29:18  -181.638799c -7.42c -4.50c

Converged after 13 iterations.

Dipole moment: (-26.871115, 3.592869, 0.072896) |e|*Ang

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

Kinetic:       -334.685657
Potential:      +62.489875
External:        +0.000000
XC:             +96.787744
Entropy (-ST):   -3.474300
Local:           -4.493609
--------------------------
Free energy:   -183.375949
Extrapolated:  -181.638799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50537    1.37873
  0   470     -0.49720    1.34322
  0   471     -0.48226    1.27572
  0   472     -0.47668    1.24976

  1   469     -0.47639    1.24839
  1   470     -0.45754    1.15809
  1   471     -0.44642    1.10346
  1   472     -0.41837    0.96359


Fermi level: -0.42565

No gap

Forces in eV/Ang:
  0 Pd    0.00537   -0.01162   -0.00467
  1 Pd    0.00915   -0.00830   -0.00971
  2 Au   -0.00566   -0.00522    0.00685
  3 Au    0.00073    0.00010   -0.00646
  4 Pd   -0.00942    0.02468    0.00723
  5 Pd   -0.00388   -0.00994    0.01620
  6 Au    0.00051    0.00710    0.00178
  7 Pd   -0.00945   -0.01938    0.00133
  8 Pd    0.00204   -0.00261   -0.00261
  9 Pd   -0.00669   -0.00124   -0.02763
 10 Au   -0.00906    0.00989    0.01606
 11 Pd   -0.00125    0.02478   -0.00209
 12 Pd   -0.02742   -0.00656   -0.00371
 13 Au   -0.01053    0.00537    0.00175
 14 Pd    0.01495    0.00605    0.00351
 15 Pd    0.01651   -0.00840   -0.00831
 16 Pd    0.00761    0.00685   -0.00737
 17 Au   -0.00016   -0.00175    0.02246
 18 Pd    0.00518    0.00874    0.00110
 19 Pd   -0.00934    0.00194    0.00637
 20 Pd   -0.00009   -0.00348    0.00430
 21 Pd    0.01091    0.01722   -0.00773
 22 Au    0.00951   -0.00829   -0.00283
 23 Pd    0.00797    0.00467   -0.02559
 24 Pd   -0.00740   -0.00637   -0.00622
 25 Pd   -0.01810   -0.01284    0.02573
 26 Au   -0.00595    0.00961    0.00055
 27 Au   -0.00653    0.00649    0.01039
 28 Pd    0.00192    0.01039    0.00373
 29 Au   -0.01019    0.00082    0.00328
 30 Pd   -0.00317   -0.01315   -0.00512
 31 Pd    0.00488   -0.00067   -0.00582
 32 Pd   -0.00345    0.00489   -0.00960
 33 Au    0.00132   -0.00286    0.01590
 34 Pd    0.00350    0.00897    0.00251
 35 Pd   -0.01312    0.01240   -0.00774
 36 Pd    0.00578   -0.00406   -0.00259
 37 Pd    0.02571    0.01348    0.00353
 38 Au    0.01143   -0.02331   -0.00307
 39 Pd    0.01542   -0.00081    0.00757
 40 Pd    0.00848   -0.00278    0.00660
 41 Pd   -0.01295   -0.00329    0.00234
 42 Pd   -0.01616    0.01653    0.01239
 43 Pd    0.01766    0.00433   -0.01412
 44 Pd   -0.00128   -0.02103   -0.00749
 45 Pd    0.00712    0.00005   -0.01242
 46 Pd   -0.01765    0.00048   -0.00944
 47 Pd   -0.00012   -0.00272    0.00604
 48 Pd    0.00034    0.00307   -0.00000
 49 Pd   -0.00512   -0.00341    0.00741
 50 Pd   -0.00511    0.00486   -0.00220
 51 Pd   -0.00499    0.00433    0.00108
 52 Pd   -0.01146   -0.00157    0.00413
 53 Pd    0.01704    0.00165    0.01066
 54 Au    0.00673   -0.01952    0.00356
 55 Pd    0.00553   -0.00462    0.00435
 56 Pd    0.00475   -0.00562   -0.01641
 57 Pd   -0.00162   -0.00603    0.01649
 58 Pd   -0.00459    0.00505    0.00557
 59 Pd    0.00524   -0.00785   -0.00498
 60 Pd    0.00361   -0.00991   -0.01156
 61 Pd   -0.00178   -0.00061    0.00651
 62 Pd   -0.00687    0.01286   -0.00704

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    53.209    53.209   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    319.981   319.981   1.1% |
Hamiltonian:                                34.142     0.129   0.0% |
 Atomic:                                     5.272     3.525   0.0% |
  XC Correction:                             1.746     1.746   0.0% |
 Calculate atomic Hamiltonians:             21.243    21.243   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.105     0.105   0.0% |
 XC 3D grid:                                 7.383     7.383   0.0% |
LCAO initialization:                       278.862     0.449   0.0% |
 LCAO eigensolver:                          10.650     0.004   0.0% |
  Calculate projections:                     0.177     0.177   0.0% |
  DenseAtomicCorrection:                     0.149     0.149   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           1.139     1.139   0.0% |
  Potential matrix:                          9.100     9.100   0.0% |
  Sum over cells:                            0.068     0.068   0.0% |
 LCAO to grid:                             264.695   264.695   0.9% |
 Set positions (LCAO WFS):                   3.067     0.815   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.603     1.603   0.0% |
  ST tci:                                    0.523     0.523   0.0% |
  mktci:                                     0.121     0.121   0.0% |
PWDescriptor:                                0.801     0.801   0.0% |
Redistribute:                                0.082     0.082   0.0% |
SCF-cycle:                               27980.023   752.851   2.6% ||
 Davidson:                               24851.895  5724.926  19.9% |-------|
  Apply H:                                1652.178  1626.654   5.7% |-|
   HMM T:                                   25.524    25.524   0.1% |
  Subspace diag:                          3934.819     0.044   0.0% |
   calc_h_matrix:                         2503.216   827.661   2.9% ||
    Apply H:                              1675.555  1648.164   5.7% |-|
     HMM T:                                 27.391    27.391   0.1% |
   diagonalize:                             73.504    73.504   0.3% |
   rotate_psi:                            1358.055  1358.055   4.7% |-|
  calc. matrices:                         8617.670  5322.247  18.5% |------|
   Apply H:                               3295.423  3243.475  11.3% |----|
    HMM T:                                  51.948    51.948   0.2% |
  diagonalize:                            2214.212  2214.212   7.7% |--|
  rotate_psi:                             2708.090  2708.090   9.4% |---|
 Density:                                 1444.402     0.009   0.0% |
  Atomic density matrices:                   3.366     3.366   0.0% |
  Mix:                                     573.293   573.293   2.0% ||
  Multipole moments:                         0.226     0.226   0.0% |
  Pseudo density:                          867.507   867.499   3.0% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              825.506     3.332   0.0% |
  Atomic:                                  129.831    89.136   0.3% |
   XC Correction:                           40.695    40.695   0.1% |
  Calculate atomic Hamiltonians:           517.598   517.598   1.8% ||
  Communicate:                               0.397     0.397   0.0% |
  Poisson:                                   2.146     2.146   0.0% |
  XC 3D grid:                              172.202   172.202   0.6% |
 Orthonormalize:                           105.370     0.003   0.0% |
  calc_s_matrix:                            17.603    17.603   0.1% |
  inverse-cholesky:                          1.586     1.586   0.0% |
  projections:                              57.784    57.784   0.2% |
  rotate_psi_s:                             28.394    28.394   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                     115.032   115.032   0.4% |
-------------------------------------------------------------------
Total:                                             28782.135 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 20:30:11 2023
