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

User:   lacmarco@node055.cluster
Date:   Mon Mar 27 18:52:28 2023
Arch:   x86_64
Pid:    69696
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.31 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Au     Au               
                 Au     Pd    PPd    PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    APd    Pd     Pd            
       Au     Au    PPd    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Au               
           Pd    PPd    PPd    PAu    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     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 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:00:08  -241.102546
iter:   2 19:02:51  -224.426537  -1.31  -1.20
iter:   3 19:05:33  -231.255125  -1.33  -1.27
iter:   4 19:08:17  -218.441278  -1.04  -1.27
iter:   5 19:11:01  -203.288085  -0.81  -1.39
iter:   6 19:13:44  -194.159885  -1.87  -1.72
iter:   7 19:16:27  -189.089547  -1.91  -1.79
iter:   8 19:19:08  -188.028620  -2.47  -1.84
iter:   9 19:21:50  -188.467623  -2.20  -1.92
iter:  10 19:24:32  -186.452661  -2.45  -1.99
iter:  11 19:27:15  -186.259422  -3.03  -2.12
iter:  12 19:29:58  -186.109077c -3.11  -2.17
iter:  13 19:32:38  -185.912313c -2.93  -2.22
iter:  14 19:35:19  -185.984785c -3.23  -2.32
iter:  15 19:38:03  -186.087456c -3.46  -2.38
iter:  16 19:40:48  -185.861267c -3.60  -2.37
iter:  17 19:43:33  -185.815875c -3.61  -2.50
iter:  18 19:46:03  -185.784011c -3.89  -2.65
iter:  19 19:48:29  -185.762523c -4.23  -2.75
iter:  20 19:50:55  -185.754923c -4.38  -2.89
iter:  21 19:53:22  -185.774386c -4.48  -2.97
iter:  22 19:55:32  -185.747732c -4.60  -2.92
iter:  23 19:57:46  -185.739111c -4.65  -3.10
iter:  24 20:00:01  -185.736084c -5.00  -3.25
iter:  25 20:02:16  -185.735222c -5.28  -3.33
iter:  26 20:04:31  -185.734452c -5.70  -3.38
iter:  27 20:06:45  -185.739149c -5.41  -3.43
iter:  28 20:09:01  -185.734826c -5.32  -3.35
iter:  29 20:11:17  -185.734795c -5.90  -3.48
iter:  30 20:13:35  -185.734379c -6.22  -3.57
iter:  31 20:15:49  -185.734743c -6.44  -3.62
iter:  32 20:18:07  -185.734700c -6.36  -3.67
iter:  33 20:20:25  -185.735042c -6.58  -3.75
iter:  34 20:22:43  -185.734681c -6.39  -3.82
iter:  35 20:25:00  -185.735140c -6.32  -3.84
iter:  36 20:27:16  -185.734344c -6.20  -3.93
iter:  37 20:29:31  -185.734467c -6.70  -4.17c
iter:  38 20:31:49  -185.734278c -7.09  -4.28c
iter:  39 20:34:05  -185.734294c -7.59c -4.35c

Converged after 39 iterations.

Dipole moment: (-30.679179, 0.021814, -0.012306) |e|*Ang

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

Kinetic:       -319.632507
Potential:      +45.725894
External:        +0.000000
XC:             +94.399519
Entropy (-ST):   -3.577010
Local:           -4.438695
--------------------------
Free energy:   -187.522799
Extrapolated:  -185.734294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44277    1.42290
  0   478     -0.43145    1.37536
  0   479     -0.41514    1.30325
  0   480     -0.40812    1.27105

  1   477     -0.37627    1.11819
  1   478     -0.36904    1.08240
  1   479     -0.34693    0.97203
  1   480     -0.33569    0.91605


Fermi level: -0.35252

No gap

Forces in eV/Ang:
  0 Pd   -0.13366    0.00955    0.09760
  1 Pd   -0.07287    0.08622    0.08519
  2 Au   -0.10154    0.18573   -0.44123
  3 Pd    0.03352    0.15021    0.06844
  4 Pd   -0.19265    0.07614   -0.09144
  5 Pd   -0.06118    0.17772    0.07682
  6 Pd    0.09969   -0.11643    0.06186
  7 Pd   -0.13065    0.07885    0.19364
  8 Pd   -0.07413    0.17488   -0.09859
  9 Pd   -0.24730   -0.17188   -0.05970
 10 Pd   -0.07886    0.05508    0.08503
 11 Au    0.12104   -0.21522    0.00651
 12 Pd   -0.03896   -0.18780    0.09194
 13 Pd   -0.07456    0.02991    0.00936
 14 Pd   -0.15614   -0.15625    0.15678
 15 Pd   -0.04115    0.01352   -0.09768
 16 Pd    0.06717   -0.06379   -0.01103
 17 Pd    0.03593    0.02218    0.10982
 18 Pd   -0.14784    0.00168    0.10635
 19 Pd   -0.29963    0.00966    0.03591
 20 Pd   -0.16915   -0.06205    0.20986
 21 Pd   -0.05619    0.08188   -0.08083
 22 Pd   -0.03561    0.06821   -0.08751
 23 Pd    0.06819   -0.02708   -0.10481
 24 Au   -0.27149    0.08123   -0.23159
 25 Pd    0.01333    0.24516   -0.39112
 26 Pd    0.15077   -0.11268   -0.37610
 27 Au    0.00520    0.18135   -0.23207
 28 Pd    0.02875    0.16857    0.04548
 29 Au    0.07965    0.03041    0.63480
 30 Pd    0.03414    0.26450    0.09022
 31 Au   -0.00132   -0.09061    0.67750
 32 Pd    0.12671    0.06482   -0.05437
 33 Pd   -0.06420   -0.01426   -0.01959
 34 Pd    0.08615   -0.05542   -0.00798
 35 Pd    0.12060   -0.11251    0.06340
 36 Pd   -0.06848   -0.16900    0.07727
 37 Pd    0.17784    0.00742    0.06941
 38 Pd    0.16482   -0.02000    0.03347
 39 Au    0.01133   -0.01513   -0.02767
 40 Pd    0.11773    0.04260   -0.07288
 41 Pd    0.04618   -0.11326   -0.21804
 42 Pd    0.02326    0.11635   -0.25398
 43 Pd    0.10830   -0.15464   -0.07510
 44 Pd    0.11589   -0.00682   -0.09658
 45 Pd    0.13235   -0.01049   -0.08158
 46 Au    0.09743   -0.17528    0.43234
 47 Pd   -0.01873    0.09923   -0.02654
 48 Au   -0.09402   -0.18556   -0.43919
 49 Au    0.18735    0.01962   -0.46290
 50 Pd    0.12564   -0.15930   -0.05333
 51 Pd    0.15250    0.06311   -0.06112
 52 Pd    0.15109    0.00636    0.03920
 53 Au    0.02709   -0.01207    0.00595
 54 Pd    0.04883    0.00928    0.04371
 55 Pd   -0.03642   -0.09285    0.30062
 56 Pd    0.12085   -0.04675   -0.21032
 57 Pd    0.09037   -0.10131   -0.05498
 58 Pd   -0.06948    0.04139    0.03276
 59 Pd   -0.09543    0.00075   -0.36083
 60 Au    0.10693    0.19994    0.46494
 61 Pd   -0.19993   -0.18279    0.09518
 62 Au   -0.20349   -0.00929    0.41272
 63 Pd    0.14759   -0.02176   -0.03624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688906    0.000955   10.009760    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113749    2.465994   10.008519    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.529647    0.018573    9.955877    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961917    2.472393   10.006844    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358064    3.284110   12.307689    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952447    0.836896   12.324515    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549769    3.264853   12.323018    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107971    0.827009   12.336197    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532387    1.655736   14.623807    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.933835    4.078432   14.627695    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369443    1.643756   14.642169    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.808198    4.074098   14.634316    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210962    4.895964   16.959692    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788638    2.460363   16.951434    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.361715    4.899119   16.966175    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954449    2.458724   16.940730    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546518    4.908365    9.998897    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962158    7.374334   10.010982    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.362546    4.914912   10.010635    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.766130    7.373082   10.003591    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.197943    8.185035   12.337818    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790475    5.742056   12.308749    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373769    8.198061   12.308082    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965384    5.731160   12.306351    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.350181    6.561116   14.610506    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797427    9.034880   14.594553    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.229935    6.541725   14.596055    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.634143    9.028499   14.610458    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380205    0.016857   16.955046    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.641588    7.375157   17.013977    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.543215    0.026450   16.959520    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.795962    7.363055   17.018248    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390001    0.006482    9.994563    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789674    2.455946    9.998041    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873358   -0.005542    9.999202    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295567    2.446121   10.006340    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695424    3.259597   12.324559    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.301291    0.819866   12.323773    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231340    3.274496   12.320179    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797226    0.817611   12.314065    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226631    1.642508   14.626377    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638241    4.084294   14.611861    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704598    1.649883   14.608267    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131866    4.080156   14.626155    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.551390    4.914062   16.940839    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.134271    2.456323   16.942340    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.712014    4.897216   16.993732    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281634    2.467295   16.947844    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.205456    4.896188    9.956081    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.652358    7.374078    9.953710    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714836    4.898815    9.994667    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136286    7.378428    9.993888    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554909    8.191876   12.320752    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.123745    5.732661   12.317428    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057270    8.192168   12.321203    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.629980    5.724583   12.346894    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.064473    6.548317   14.612633    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480188    9.000233   14.628167    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532852    6.557131   14.636941    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949022    9.010439   14.597582    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.712965    0.019994   16.996991    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938572    7.353837   16.960016    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.844394   -0.000929   16.991770    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.135795    7.369940   16.946874    ( 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 20:37:15  -194.755697  -1.61
iter:   2 20:39:26  -211.500095  -1.49  -1.86
iter:   3 20:41:38  -187.954874  -2.02  -1.67
iter:   4 20:43:50  -186.334580  -2.73  -2.23
iter:   5 20:46:01  -186.238402  -3.18  -2.49
iter:   6 20:48:09  -186.132713c -3.58  -2.53
iter:   7 20:50:19  -186.035377c -3.83  -2.63
iter:   8 20:52:30  -186.006678c -3.80  -2.80
iter:   9 20:54:39  -185.996689c -4.01  -2.95
iter:  10 20:56:58  -185.994012c -4.62  -3.09
iter:  11 20:59:14  -185.994872c -5.04  -3.15
iter:  12 21:01:24  -185.990946c -5.00  -3.18
iter:  13 21:03:26  -185.991679c -5.15  -3.22
iter:  14 21:05:27  -185.987471c -5.03  -3.29
iter:  15 21:07:33  -185.986569c -5.38  -3.41
iter:  16 21:09:44  -185.986728c -5.74  -3.51
iter:  17 21:11:55  -185.986596c -5.81  -3.52
iter:  18 21:14:06  -185.985988c -5.70  -3.62
iter:  19 21:16:16  -185.987016c -5.67  -3.62
iter:  20 21:18:27  -185.985584c -6.15  -3.72
iter:  21 21:20:38  -185.985546c -6.45  -3.87
iter:  22 21:22:49  -185.985594c -6.37  -3.94
iter:  23 21:24:59  -185.985845c -6.47  -4.00c
iter:  24 21:27:10  -185.985571c -6.71  -4.03c
iter:  25 21:29:22  -185.985851c -6.91  -4.13c
iter:  26 21:31:34  -185.985593c -7.10  -4.14c
iter:  27 21:33:41  -185.985714c -7.04  -4.19c
iter:  28 21:35:52  -185.985827c -7.09  -4.30c
iter:  29 21:38:02  -185.985960c -7.37  -4.41c
iter:  30 21:40:14  -185.985862c -7.77c -4.35c

Converged after 30 iterations.

Dipole moment: (-33.567242, -3.466550, -0.020450) |e|*Ang

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

Kinetic:       -329.651705
Potential:      +53.722070
External:        +0.000000
XC:             +96.172169
Entropy (-ST):   -3.581897
Local:           -4.437447
--------------------------
Free energy:   -187.776810
Extrapolated:  -185.985862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44637    1.41917
  0   478     -0.43332    1.36396
  0   479     -0.41983    1.30405
  0   480     -0.41129    1.26485

  1   477     -0.38067    1.11766
  1   478     -0.37356    1.08245
  1   479     -0.35343    0.98199
  1   480     -0.33757    0.90302


Fermi level: -0.35703

No gap

Forces in eV/Ang:
  0 Pd   -0.04294    0.02377    0.05735
  1 Pd   -0.01883    0.02954    0.09825
  2 Au   -0.03363    0.03774   -0.13642
  3 Pd   -0.00281    0.05114    0.01391
  4 Pd    0.01384    0.04057    0.01995
  5 Pd   -0.07493    0.03003   -0.10851
  6 Pd   -0.03278   -0.00539   -0.03659
  7 Pd    0.04155    0.02734   -0.09461
  8 Pd   -0.04386    0.03071   -0.02083
  9 Pd   -0.01607   -0.00149   -0.04654
 10 Pd    0.01392    0.01662    0.00504
 11 Au   -0.08569    0.04958   -0.02280
 12 Pd    0.00122   -0.02823   -0.01804
 13 Pd   -0.03595   -0.00126    0.02544
 14 Pd   -0.06098   -0.05217   -0.02460
 15 Pd   -0.02797    0.01110   -0.03972
 16 Pd    0.01998   -0.02519    0.01066
 17 Pd   -0.01591    0.00233    0.03657
 18 Pd   -0.06050    0.00696    0.01859
 19 Pd   -0.05643    0.01921    0.02902
 20 Pd   -0.00817    0.02501   -0.21907
 21 Pd    0.00743   -0.05438   -0.10041
 22 Pd   -0.00859    0.03888   -0.08630
 23 Pd   -0.04246   -0.02616   -0.04516
 24 Au    0.06219   -0.01214    0.13298
 25 Pd   -0.06779    0.03107    0.10909
 26 Pd   -0.00852    0.01460    0.14204
 27 Au    0.01066   -0.02963    0.14271
 28 Pd   -0.03490    0.04507   -0.01641
 29 Au    0.03315    0.02416    0.18895
 30 Pd    0.03567    0.05824   -0.04288
 31 Au   -0.01780   -0.02738    0.15493
 32 Pd    0.02463    0.03925   -0.00614
 33 Pd   -0.01494   -0.01440    0.01735
 34 Pd    0.05592   -0.01075    0.01966
 35 Pd    0.03669   -0.07227    0.04171
 36 Pd    0.04131    0.00362   -0.02790
 37 Pd    0.00899   -0.00287   -0.00893
 38 Pd   -0.00317    0.00829   -0.11529
 39 Au    0.02052    0.04281    0.01766
 40 Pd    0.05727   -0.11229    0.04539
 41 Pd    0.13393   -0.01402    0.05952
 42 Pd   -0.02215   -0.00752    0.06699
 43 Pd   -0.03944    0.00187    0.00405
 44 Pd    0.03315   -0.02642   -0.06439
 45 Pd    0.06335    0.01830   -0.07483
 46 Au    0.04375   -0.02363    0.14828
 47 Pd   -0.00870    0.00241   -0.07515
 48 Au    0.00747   -0.01916   -0.18769
 49 Au   -0.00207   -0.02332   -0.12921
 50 Pd    0.01850   -0.05260    0.04686
 51 Pd    0.11379    0.02073   -0.00249
 52 Pd    0.04307   -0.01935   -0.03280
 53 Au    0.04553   -0.06666   -0.08755
 54 Pd   -0.02949   -0.00459   -0.12282
 55 Pd   -0.01930   -0.02871   -0.17105
 56 Pd   -0.00271   -0.04420    0.14925
 57 Pd    0.04226    0.02022    0.03695
 58 Pd   -0.05464   -0.03440   -0.02610
 59 Pd   -0.00833    0.10358    0.08584
 60 Au   -0.02982    0.00346    0.10220
 61 Pd   -0.00999   -0.00206   -0.00214
 62 Au    0.02371    0.01156    0.15922
 63 Pd   -0.01825   -0.04811   -0.03953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682023    0.003718   10.017638    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110499    2.470636   10.020684    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.524308    0.025731    9.933740    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962153    2.480444   10.009482    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356453    3.289799   12.308393    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943231    0.843079   12.313856    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547791    3.262371   12.320008    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.110408    0.831290   12.328961    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526370    1.661947   14.619919    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.928055    4.075476   14.621619    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369689    1.646474   14.644103    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.800761    4.076043   14.631920    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210463    4.889816   16.959206    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783481    2.460711   16.954378    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.352487    4.890857   16.966022    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950712    2.460161   16.934785    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549802    4.904564    9.999887    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960996    7.374950   10.016778    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353505    4.915703   10.014403    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.755071    7.375347   10.007358    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.194298    8.186771   12.317188    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790377    5.737419   12.296418    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372248    8.203435   12.297191    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961832    5.727850   12.299693    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.352595    6.561103   14.621336    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790204    9.042271   14.600171    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231450    6.541496   14.605532    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.635397    9.028194   14.622349    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376842    0.024541   16.953984    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.646519    7.378302   17.045022    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547684    0.037137   16.956280    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.793987    7.358578   17.046254    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.394762    0.011842    9.993006    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786991    2.454135    9.999627    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880893   -0.007622   10.001230    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301552    2.436363   10.011946    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698845    3.257248   12.322752    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305166    0.819672   12.323921    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233670    3.275080   12.308072    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.799661    0.822064   12.315554    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.234828    1.630878   14.630174    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653687    4.080916   14.614850    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702545    1.650948   14.611492    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129297    4.077849   14.625380    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.556910    4.911051   16.932205    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.143372    2.458161   16.932804    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.718397    4.891776   17.017025    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.280375    2.469171   16.939166    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.204749    4.891072    9.928352    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.655174    7.371838    9.932012    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718907    4.890455    9.998942    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.151249    7.381728    9.992622    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.562089    8.189856   12.317789    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.129182    5.725150   12.307917    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054827    8.191815   12.308436    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627271    5.719924   12.333008    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.066138    6.542707   14.625595    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.486294    9.000806   14.631329    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.525728    6.554028   14.634609    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946557    9.021817   14.601140    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.711430    0.023621   17.015758    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.934228    7.350642   16.961327    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.843691    0.000188   17.015945    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136190    7.364308   16.941948    ( 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 21:43:23  -188.411224  -2.28
iter:   2 21:45:34  -196.148816  -1.98  -2.16
iter:   3 21:47:45  -186.941027  -2.42  -1.87
iter:   4 21:49:53  -186.125087  -3.27  -2.42
iter:   5 21:52:05  -186.064205  -3.88  -2.84
iter:   6 21:54:17  -186.052265c -4.42  -2.99
iter:   7 21:56:28  -186.045596c -4.77  -3.09
iter:   8 21:58:40  -186.040541c -4.60  -3.18
iter:   9 22:00:49  -186.044321c -4.92  -3.33
iter:  10 22:03:00  -186.037944c -5.29  -3.30
iter:  11 22:05:10  -186.037872c -5.64  -3.48
iter:  12 22:07:22  -186.037334c -5.90  -3.57
iter:  13 22:09:32  -186.036921c -5.69  -3.63
iter:  14 22:11:42  -186.036966c -5.91  -3.74
iter:  15 22:13:52  -186.037473c -6.19  -3.80
iter:  16 22:16:00  -186.036741c -6.29  -3.81
iter:  17 22:18:10  -186.036759c -6.60  -3.81
iter:  18 22:20:20  -186.036616c -6.62  -3.97
iter:  19 22:22:32  -186.036458c -6.55  -4.01c
iter:  20 22:24:43  -186.036460c -6.71  -4.11c
iter:  21 22:26:53  -186.036623c -6.83  -4.19c
iter:  22 22:29:02  -186.036379c -7.16  -4.25c
iter:  23 22:31:11  -186.036515c -7.09  -4.24c
iter:  24 22:33:20  -186.036473c -7.29  -4.39c
iter:  25 22:35:31  -186.036476c -7.63c -4.47c

Converged after 25 iterations.

Dipole moment: (-35.737939, -4.891374, -0.024945) |e|*Ang

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

Kinetic:       -332.640324
Potential:      +56.117193
External:        +0.000000
XC:             +96.763770
Entropy (-ST):   -3.582074
Local:           -4.486078
--------------------------
Free energy:   -187.827513
Extrapolated:  -186.036476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45078    1.41901
  0   478     -0.43728    1.36184
  0   479     -0.42367    1.30129
  0   480     -0.41755    1.27322

  1   477     -0.38446    1.11438
  1   478     -0.37717    1.07829
  1   479     -0.35737    0.97947
  1   480     -0.34196    0.90272


Fermi level: -0.36148

No gap

Forces in eV/Ang:
  0 Pd    0.00862    0.01529   -0.02201
  1 Pd    0.00846    0.00438    0.00939
  2 Au    0.00269   -0.00296   -0.10649
  3 Pd   -0.00406    0.00665   -0.03013
  4 Pd    0.03324   -0.00528    0.03376
  5 Pd   -0.01768   -0.05010   -0.04954
  6 Pd   -0.02181    0.01683   -0.01183
  7 Pd    0.04710   -0.03073   -0.05399
  8 Pd   -0.00378   -0.04070   -0.05389
  9 Pd    0.01325    0.04393   -0.06324
 10 Pd    0.01548   -0.01546   -0.04893
 11 Au    0.03476    0.01633   -0.03585
 12 Pd    0.00551    0.00953   -0.02522
 13 Pd   -0.00731    0.00054    0.01342
 14 Pd   -0.01205   -0.01395   -0.01427
 15 Pd   -0.00712    0.00731   -0.00183
 16 Pd   -0.00438   -0.00933   -0.05424
 17 Pd   -0.01314   -0.01052   -0.03778
 18 Pd    0.00008    0.00681   -0.04421
 19 Pd    0.01541    0.00362   -0.03885
 20 Pd    0.03833    0.02976   -0.10240
 21 Pd    0.03041   -0.02116   -0.02038
 22 Pd    0.01199   -0.01848    0.07340
 23 Pd    0.00546    0.01561    0.06215
 24 Au    0.04779    0.03921    0.04021
 25 Pd   -0.02716   -0.04047    0.10148
 26 Pd   -0.00849    0.05184    0.10960
 27 Au   -0.01378   -0.07194   -0.00013
 28 Pd   -0.00256    0.00760    0.01278
 29 Au   -0.00703    0.00106    0.10696
 30 Pd   -0.00894   -0.01840   -0.01439
 31 Au    0.00122    0.00413    0.07063
 32 Pd   -0.00472    0.01279   -0.00947
 33 Pd    0.00103   -0.00299   -0.00418
 34 Pd    0.00902    0.01225    0.00091
 35 Pd   -0.00624   -0.02513   -0.00964
 36 Pd    0.00829    0.02074    0.01659
 37 Pd   -0.02225    0.01166    0.02825
 38 Pd   -0.01045    0.02702   -0.03941
 39 Au   -0.01333    0.00455    0.03893
 40 Pd   -0.02050   -0.00667    0.03692
 41 Pd    0.01629    0.03074    0.02742
 42 Pd    0.00597   -0.04383    0.06668
 43 Pd   -0.04931    0.04655    0.00209
 44 Pd    0.00292   -0.01037   -0.02384
 45 Pd    0.00889    0.00725   -0.01642
 46 Au    0.00967    0.00308    0.10417
 47 Pd   -0.00228   -0.01313   -0.01815
 48 Au    0.00463    0.00716   -0.13292
 49 Au   -0.00720   -0.00964   -0.08626
 50 Pd   -0.01363    0.00178   -0.00635
 51 Pd    0.04105    0.00191   -0.01885
 52 Pd   -0.01853   -0.00431    0.02892
 53 Au   -0.03823    0.01983    0.00614
 54 Pd   -0.03524   -0.01770   -0.04187
 55 Pd   -0.01723    0.01919   -0.11988
 56 Pd   -0.05273   -0.01556    0.06968
 57 Pd   -0.00184    0.01527    0.01988
 58 Pd    0.01386   -0.01103   -0.06066
 59 Pd    0.02856    0.00291    0.12685
 60 Au   -0.01081   -0.02787    0.05876
 61 Pd    0.01661    0.03142   -0.00657
 62 Au    0.01371   -0.00533    0.10562
 63 Pd   -0.02519   -0.01373    0.00101

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679226    0.007233   10.018543    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109744    2.474002   10.027940    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.521564    0.029946    9.904713    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961947    2.486147   10.006723    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359000    3.292079   12.312889    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936193    0.839814   12.302709    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544609    3.262793   12.317538    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117263    0.829224   12.319629    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522625    1.660064   14.609408    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.925398    4.079231   14.609146    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371389    1.645808   14.638405    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.803880    4.077369   14.625648    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210726    4.886980   16.956074    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779569    2.461204   16.957689    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.345437    4.883929   16.965233    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947720    2.461971   16.931151    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.551127    4.901016    9.992150    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958876    7.373843   10.014577    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.348408    4.917061   10.010365    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.750053    7.376921   10.003490    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.196957    8.191367   12.295191    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794352    5.733059   12.287498    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373074    8.203553   12.302743    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961759    5.728538   12.305197    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.358291    6.567643   14.629792    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783259    9.041544   14.614119    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232166    6.548096   14.622439    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633922    9.018996   14.625255    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375306    0.030393   16.955841    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.648253    7.380050   17.079580    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548535    0.041242   16.953586    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.793328    7.356507   17.074520    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.397185    0.016567    9.990462    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.785446    2.452803    9.999497    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.886161   -0.007168   10.002144    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304210    2.427536   10.013431    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700902    3.257840   12.325145    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305069    0.821388   12.328796    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.234561    3.279159   12.297438    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.798805    0.824474   12.321713    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.236270    1.625386   14.636603    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.662998    4.083056   14.618237    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702777    1.645921   14.620488    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121860    4.082419   14.624698    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.560690    4.908188   16.924183    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.149688    2.459916   16.925638    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.723379    4.888391   17.046115    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.279342    2.468892   16.932594    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.204304    4.888337    9.893071    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.656953    7.369641    9.905979    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.719707    4.885795    9.999319    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.164981    7.383958    9.988748    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.563694    8.188424   12.321190    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.126027    5.724836   12.304891    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049003    8.189122   12.297249    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623251    5.719993   12.312051    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060081    6.537627   14.639511    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.489387    9.002414   14.635118    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.524178    6.551456   14.624913    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948917    9.027031   14.618261    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.710132    0.022783   17.036495    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.933094    7.352341   16.961749    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.843622   -0.000218   17.045446    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133928    7.359712   16.939708    ( 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 22:38:40  -186.806467  -2.48
iter:   2 22:40:49  -187.525898  -2.61  -2.38
iter:   3 22:42:59  -186.977370  -2.91  -2.28
iter:   4 22:45:07  -186.091978  -3.70  -2.35
iter:   5 22:47:14  -186.079836  -4.47  -3.04
iter:   6 22:49:22  -186.074954c -4.41  -3.12
iter:   7 22:51:29  -186.069735c -4.91  -3.21
iter:   8 22:53:38  -186.067327c -4.91  -3.36
iter:   9 22:55:48  -186.066790c -5.44  -3.50
iter:  10 22:57:56  -186.066054c -5.52  -3.58
iter:  11 23:00:27  -186.067101c -5.46  -3.70
iter:  12 23:02:43  -186.066633c -5.85  -3.78
iter:  13 23:04:57  -186.066122c -6.12  -3.66
iter:  14 23:07:11  -186.065820c -6.47  -3.99
iter:  15 23:09:22  -186.065811c -6.45  -4.07c
iter:  16 23:11:35  -186.065558c -6.66  -4.20c
iter:  17 23:13:48  -186.065545c -6.83  -4.30c
iter:  18 23:16:00  -186.065388c -7.04  -4.38c
iter:  19 23:18:12  -186.065502c -7.27  -4.22c
iter:  20 23:20:19  -186.065441c -7.48c -4.48c

Converged after 20 iterations.

Dipole moment: (-36.682850, -6.214828, -0.027384) |e|*Ang

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

Kinetic:       -338.029428
Potential:      +60.552951
External:        +0.000000
XC:             +97.707189
Entropy (-ST):   -3.575102
Local:           -4.508602
--------------------------
Free energy:   -187.852992
Extrapolated:  -186.065441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45462    1.41670
  0   478     -0.44190    1.36280
  0   479     -0.42783    1.30021
  0   480     -0.42305    1.27831

  1   477     -0.38827    1.11150
  1   478     -0.38049    1.07291
  1   479     -0.36043    0.97273
  1   480     -0.34656    0.90367


Fermi level: -0.36588

No gap

Forces in eV/Ang:
  0 Pd    0.03822   -0.02222   -0.02329
  1 Pd    0.02059   -0.01215   -0.04737
  2 Au    0.02483   -0.01983   -0.06243
  3 Pd    0.00637   -0.02304   -0.02637
  4 Pd    0.00532   -0.03281   -0.02671
  5 Pd    0.03275   -0.05449   -0.01672
  6 Pd    0.00372    0.03678   -0.01121
  7 Pd   -0.00888   -0.06436    0.00535
  8 Pd    0.03972   -0.04814   -0.03215
  9 Pd    0.03720    0.01791   -0.00700
 10 Pd   -0.03186   -0.02780   -0.01969
 11 Au    0.05346    0.01496    0.00025
 12 Pd    0.00519    0.02495   -0.01119
 13 Pd    0.01314    0.00279   -0.01631
 14 Pd    0.03769    0.02482   -0.03423
 15 Pd    0.00977   -0.00719   -0.02670
 16 Pd   -0.01659    0.01791   -0.02521
 17 Pd    0.01431   -0.01038   -0.01738
 18 Pd    0.03336    0.00205   -0.03108
 19 Pd    0.03627   -0.00522   -0.04317
 20 Pd    0.02324   -0.00674    0.01570
 21 Pd    0.04384    0.03105    0.01513
 22 Pd    0.01691   -0.02227    0.07579
 23 Pd    0.02719    0.02677    0.01081
 24 Au    0.04749   -0.00736    0.01268
 25 Pd    0.04428   -0.04682    0.02855
 26 Pd   -0.00627    0.03480   -0.00092
 27 Au   -0.00415   -0.03385   -0.03981
 28 Pd    0.00642   -0.02561   -0.00317
 29 Au   -0.01647   -0.00191    0.03183
 30 Pd   -0.01580   -0.04979   -0.00425
 31 Au    0.00388   -0.00164    0.02063
 32 Pd   -0.01541   -0.01402   -0.00674
 33 Pd    0.00302    0.00823   -0.00242
 34 Pd   -0.03186    0.01670    0.01922
 35 Pd   -0.02749    0.03511   -0.02704
 36 Pd   -0.02451   -0.00189    0.03764
 37 Pd   -0.01169   -0.00373    0.05425
 38 Pd    0.00780    0.02727    0.00182
 39 Au   -0.01280   -0.02921   -0.00631
 40 Pd   -0.04190    0.04731    0.02844
 41 Pd   -0.05890    0.04630   -0.01289
 42 Pd    0.02449   -0.03272    0.00838
 43 Pd   -0.01927    0.02811    0.02124
 44 Pd   -0.01947    0.01891   -0.01292
 45 Pd   -0.02932   -0.01148    0.00846
 46 Au   -0.01990    0.01210    0.03678
 47 Pd    0.00165   -0.01286    0.02956
 48 Au   -0.00753    0.00821   -0.05244
 49 Au    0.00800    0.01204   -0.04814
 50 Pd   -0.02295    0.03066   -0.03964
 51 Pd   -0.03913   -0.00963   -0.01064
 52 Pd   -0.03133    0.03202    0.03839
 53 Au   -0.04765    0.04629    0.01035
 54 Pd   -0.01053   -0.01963    0.01323
 55 Pd   -0.03955    0.04666   -0.00684
 56 Pd   -0.05588    0.01581   -0.00290
 57 Pd   -0.02847   -0.01277    0.02856
 58 Pd    0.02640    0.02989   -0.00460
 59 Pd   -0.00545   -0.03356    0.08546
 60 Au    0.00839   -0.01447    0.04159
 61 Pd    0.00904    0.01446    0.00036
 62 Au   -0.01467   -0.00646    0.03234
 63 Pd   -0.00487    0.01665    0.00761

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682027    0.005760   10.017517    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111495    2.474059   10.026107    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.523039    0.029645    9.887375    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962696    2.485977   10.003495    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360024    3.289660   12.310716    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936915    0.833698   12.296081    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543890    3.266984   12.314933    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118161    0.821820   12.316655    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525551    1.654987   14.602818    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.928520    4.081678   14.604730    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367957    1.642820   14.635281    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.809113    4.080209   14.623989    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211353    4.888394   16.953889    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779401    2.461671   16.956947    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.346900    4.884056   16.960623    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947582    2.461725   16.925993    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549986    4.901795    9.987906    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959931    7.372478   10.013220    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.349722    4.917737   10.006533    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.751497    7.377071    9.998309    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.199699    8.191858   12.288098    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800510    5.734898   12.285029    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375001    8.201977   12.310668    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964166    5.731227   12.306136    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.366102    6.567794   14.635707    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785762    9.037006   14.622005    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231651    6.553670   14.628106    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633429    9.012846   14.623971    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375001    0.029823   16.955475    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.647561    7.380809   17.095923    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547727    0.037939   16.951701    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.793233    7.355036   17.087593    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.396639    0.016836    9.988898    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.785016    2.453178    9.999571    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.884806   -0.005433   10.005147    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.302514    2.428175   10.011576    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699152    3.257423   12.329667    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304246    0.821184   12.336265    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235973    3.283406   12.292909    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797623    0.822370   12.322431    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.233100    1.627465   14.642234    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.660932    4.088514   14.618273    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705319    1.641072   14.624253    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117404    4.086389   14.627115    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.560081    4.909310   16.919307    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.149126    2.459261   16.923311    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.723159    4.888273   17.060594    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.279096    2.467548   16.933081    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.203275    4.887948    9.874542    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.658627    7.370179    9.891067    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717787    4.887030    9.995584    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.165870    7.383844    9.986542    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561567    8.191623   12.325775    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.120820    5.728751   12.303417    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046027    8.186132   12.293854    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.617102    5.724797   12.303799    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052336    6.537430   14.644956    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487721    9.001417   14.640117    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.525602    6.553887   14.622018    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948245    9.026468   14.633187    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.710417    0.021396   17.048971    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.933295    7.353955   16.962030    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.841946   -0.000813   17.059687    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132796    7.359664   16.939158    ( 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 23:23:24  -186.343962  -2.91
iter:   2 23:25:31  -186.879463  -3.05  -2.59
iter:   3 23:27:37  -186.339185  -3.31  -2.40
iter:   4 23:29:44  -186.089593  -4.15  -2.60
iter:   5 23:31:54  -186.084964c -4.88  -3.23
iter:   6 23:34:02  -186.081367c -4.95  -3.33
iter:   7 23:36:11  -186.080138c -5.12  -3.45
iter:   8 23:38:29  -186.079706c -5.55  -3.60
iter:   9 23:40:38  -186.079253c -6.05  -3.68
iter:  10 23:42:49  -186.080776c -5.89  -3.73
iter:  11 23:44:57  -186.079254c -5.86  -3.69
iter:  12 23:47:06  -186.079059c -6.42  -3.93
iter:  13 23:49:12  -186.079158c -6.73  -4.05c
iter:  14 23:51:23  -186.079038c -6.93  -4.08c
iter:  15 23:53:32  -186.078892c -6.81  -4.15c
iter:  16 23:55:41  -186.079174c -6.89  -4.22c
iter:  17 23:57:49  -186.078875c -7.08  -4.16c
iter:  18 23:59:55  -186.078895c -7.21  -4.42c
iter:  19 00:02:07  -186.078924c -7.52c -4.48c

Converged after 19 iterations.

Dipole moment: (-36.146471, -6.438480, -0.026559) |e|*Ang

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

Kinetic:       -341.276645
Potential:      +63.256141
External:        +0.000000
XC:             +98.244007
Entropy (-ST):   -3.570527
Local:           -4.517163
--------------------------
Free energy:   -187.864187
Extrapolated:  -186.078924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45568    1.41404
  0   478     -0.44407    1.36481
  0   479     -0.42930    1.29914
  0   480     -0.42504    1.27961

  1   477     -0.38975    1.11038
  1   478     -0.38175    1.07068
  1   479     -0.36135    0.96885
  1   480     -0.34820    0.90338


Fermi level: -0.36759

No gap

Forces in eV/Ang:
  0 Pd    0.01752   -0.01729    0.00643
  1 Pd    0.00735   -0.01480   -0.02447
  2 Au    0.01711   -0.01414   -0.01727
  3 Pd   -0.00237   -0.01837   -0.01798
  4 Pd    0.00172   -0.01443   -0.02508
  5 Pd    0.00989   -0.02527   -0.02024
  6 Pd   -0.00520    0.01622   -0.00435
  7 Pd   -0.00838   -0.02923    0.00195
  8 Pd    0.01781   -0.01032   -0.02728
  9 Pd    0.01718    0.00268   -0.00749
 10 Pd   -0.01375   -0.00840   -0.01727
 11 Au    0.01770   -0.02051   -0.02086
 12 Pd    0.01263    0.02245    0.00874
 13 Pd    0.00801   -0.00236   -0.02089
 14 Pd    0.02841    0.01692   -0.01662
 15 Pd    0.00315   -0.00379   -0.03136
 16 Pd   -0.01100    0.01986    0.00167
 17 Pd    0.01142    0.00704    0.01221
 18 Pd    0.02727   -0.00037   -0.01103
 19 Pd    0.03279   -0.00323   -0.02521
 20 Pd    0.00876   -0.00216    0.01027
 21 Pd    0.01069    0.02269   -0.00272
 22 Pd   -0.00148   -0.01587    0.04374
 23 Pd    0.02332    0.02211   -0.00462
 24 Au    0.00270   -0.00480   -0.01755
 25 Pd    0.03036   -0.02102    0.00878
 26 Pd    0.00313    0.01855   -0.01577
 27 Au    0.00660   -0.00399   -0.02901
 28 Pd    0.00035   -0.02318   -0.00430
 29 Au   -0.01131   -0.00473   -0.00227
 30 Pd   -0.01123   -0.03427    0.00075
 31 Au    0.00413    0.00259    0.01006
 32 Pd   -0.01036   -0.01888   -0.01682
 33 Pd    0.00600    0.00894   -0.00495
 34 Pd   -0.01043    0.00605    0.02434
 35 Pd   -0.00857    0.02815   -0.00451
 36 Pd   -0.00645   -0.00744    0.00909
 37 Pd   -0.00113   -0.00653    0.03504
 38 Pd    0.00225    0.00638    0.00314
 39 Au    0.00171   -0.01074    0.00809
 40 Pd   -0.02867    0.02835    0.00935
 41 Pd   -0.03316    0.01696   -0.00727
 42 Pd    0.01711   -0.01397    0.00020
 43 Pd    0.00200    0.00625    0.00830
 44 Pd   -0.01811    0.01118   -0.01108
 45 Pd   -0.02233   -0.01266   -0.00124
 46 Au   -0.02176    0.00945   -0.00815
 47 Pd    0.00742   -0.00931    0.02646
 48 Au   -0.00381    0.01371   -0.00615
 49 Au    0.00063    0.00925   -0.01988
 50 Pd   -0.02045    0.01496   -0.02352
 51 Pd   -0.03602   -0.00326   -0.00766
 52 Pd   -0.00544    0.02231    0.02277
 53 Au   -0.02354    0.01525    0.02124
 54 Pd   -0.00260   -0.01187    0.01259
 55 Pd   -0.01844    0.02843    0.00140
 56 Pd   -0.01958    0.00576   -0.01141
 57 Pd   -0.02060   -0.00305    0.01716
 58 Pd    0.01988    0.01700   -0.00095
 59 Pd   -0.00402   -0.02142    0.04637
 60 Au    0.00669   -0.00482    0.02064
 61 Pd    0.00591    0.00330    0.01457
 62 Au   -0.01165    0.00548    0.00166
 63 Pd   -0.00557    0.01012    0.01413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.684765    0.003180   10.019094    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112786    2.472240   10.023454    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.525542    0.027977    9.877615    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962412    2.483931    9.999914    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360919    3.287459   12.306781    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937294    0.828472   12.289332    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542253    3.270477   12.313040    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117996    0.815758   12.314491    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528271    1.652477   14.596184    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.931669    4.082892   14.601275    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365331    1.640994   14.631541    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.812094    4.078311   14.619615    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213563    4.891840   16.954381    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779985    2.461392   16.953951    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.350630    4.885776   16.956552    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947535    2.461310   16.919166    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548289    4.904642    9.986963    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961646    7.373279   10.015200    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353356    4.917989   10.003912    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.756160    7.376921    9.993293    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201800    8.192233   12.284035    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.803882    5.737943   12.282272    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375121    8.199576   12.318620    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967846    5.735063   12.305371    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.369430    6.567252   14.636443    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789880    9.032935   14.627466    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231922    6.558451   14.629747    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.634435    9.009910   14.621141    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374439    0.026842   16.954586    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.646099    7.380614   17.103265    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546250    0.032628   16.950675    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.793609    7.354698   17.095399    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395273    0.014620    9.985652    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.785629    2.454435    9.999014    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883846   -0.004186   10.010008    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301364    2.431420   10.011064    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698427    3.256283   12.331835    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303935    0.820153   12.343624    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.236585    3.285685   12.290322    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797859    0.820900   12.324486    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.228602    1.630669   14.645923    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657431    4.092381   14.618163    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708325    1.637364   14.626575    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115794    4.088585   14.629001    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.557651    4.910836   16.915222    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.146560    2.457431   16.921257    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.720438    4.889327   17.065822    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.280071    2.465745   16.936087    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.202550    4.889730    9.865285    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.659092    7.371341    9.881678    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714332    4.888799    9.991661    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.162494    7.383673    9.984605    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.560839    8.195549   12.330168    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.116328    5.731153   12.305208    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044236    8.183369   12.292894    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.612363    5.730051   12.298714    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047114    6.537460   14.647105    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.484753    9.001110   14.644656    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528326    6.556521   14.620329    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947524    9.024554   14.646055    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.711051    0.020249   17.057303    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.934166    7.354967   16.964395    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.840097    0.000071   17.066615    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.131237    7.360395   16.940683    ( 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 00:05:23  -186.399987  -3.02
iter:   2 00:07:28  -188.337460  -2.80  -2.56
iter:   3 00:09:43  -186.170354  -3.18  -2.17
iter:   4 00:12:00  -186.093419  -4.20  -2.89
iter:   5 00:14:10  -186.090457c -4.77  -3.29
iter:   6 00:16:21  -186.087038c -5.12  -3.35
iter:   7 00:18:35  -186.085837c -5.22  -3.49
iter:   8 00:20:45  -186.085627c -5.48  -3.63
iter:   9 00:23:00  -186.085010c -6.08  -3.72
iter:  10 00:25:19  -186.085689c -6.17  -3.73
iter:  11 00:27:35  -186.084970c -5.99  -3.78
iter:  12 00:30:00  -186.084927c -6.36  -3.97
iter:  13 00:32:16  -186.084883c -6.43  -4.06c
iter:  14 00:34:37  -186.084882c -6.91  -4.13c
iter:  15 00:36:58  -186.084655c -6.95  -4.18c
iter:  16 00:39:19  -186.084920c -7.06  -4.15c
iter:  17 00:41:39  -186.084701c -6.89  -4.22c
iter:  18 00:43:58  -186.084692c -7.01  -4.46c
iter:  19 00:46:14  -186.084674c -7.48c -4.58c

Converged after 19 iterations.

Dipole moment: (-35.318343, -6.105416, -0.026908) |e|*Ang

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

Kinetic:       -342.419405
Potential:      +64.162706
External:        +0.000000
XC:             +98.475607
Entropy (-ST):   -3.567478
Local:           -4.519843
--------------------------
Free energy:   -187.868413
Extrapolated:  -186.084674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45640    1.41250
  0   478     -0.44559    1.36668
  0   479     -0.43010    1.29781
  0   480     -0.42611    1.27954

  1   477     -0.39055    1.10893
  1   478     -0.38234    1.06823
  1   479     -0.36190    0.96614
  1   480     -0.34896    0.90175


Fermi level: -0.36868

No gap

Forces in eV/Ang:
  0 Pd   -0.00008   -0.00771    0.02088
  1 Pd   -0.00148   -0.00643   -0.00827
  2 Au    0.00180   -0.00540   -0.00646
  3 Pd   -0.00512   -0.00180   -0.01005
  4 Pd   -0.01253   -0.00264   -0.02548
  5 Pd    0.00549    0.00738   -0.01329
  6 Pd    0.00563   -0.00129   -0.00800
  7 Pd   -0.00322   -0.00149    0.00782
  8 Pd    0.00078    0.00611   -0.00835
  9 Pd   -0.00116   -0.00074   -0.00507
 10 Pd   -0.00893   -0.00154   -0.00882
 11 Au   -0.00340    0.00942   -0.00714
 12 Pd   -0.00157    0.00235    0.00292
 13 Pd   -0.00072    0.00270   -0.01448
 14 Pd    0.01356    0.00604   -0.01399
 15 Pd   -0.00373   -0.00292   -0.02668
 16 Pd   -0.00153    0.01364    0.02047
 17 Pd    0.00455    0.01179    0.02240
 18 Pd    0.00515   -0.00255   -0.00267
 19 Pd    0.01301    0.00429   -0.00912
 20 Pd   -0.00853    0.00206    0.01661
 21 Pd   -0.00945    0.00645    0.00129
 22 Pd    0.00142    0.00542    0.00824
 23 Pd   -0.00305   -0.00400   -0.01545
 24 Au   -0.00177   -0.01177    0.00130
 25 Pd    0.00742    0.00059   -0.00880
 26 Pd   -0.01144   -0.01370   -0.02434
 27 Au    0.00310    0.01881   -0.01374
 28 Pd   -0.00782   -0.00946   -0.00087
 29 Au   -0.00208    0.00076   -0.01039
 30 Pd    0.00105   -0.00507    0.00004
 31 Au   -0.00547   -0.00083    0.00248
 32 Pd    0.00853   -0.00673   -0.00840
 33 Pd    0.00393   -0.00275   -0.00353
 34 Pd    0.00130    0.00178    0.02180
 35 Pd    0.00348    0.00801    0.00963
 36 Pd   -0.00096   -0.00185   -0.00457
 37 Pd    0.00535   -0.00195    0.01810
 38 Pd    0.00444   -0.00544    0.00061
 39 Au   -0.00901   -0.00237   -0.00638
 40 Pd    0.00987   -0.00291    0.00087
 41 Pd   -0.00997   -0.01104   -0.00608
 42 Pd   -0.00239   -0.00035   -0.00184
 43 Pd    0.01191   -0.00753    0.00067
 44 Pd   -0.00576    0.00415   -0.00724
 45 Pd   -0.00412   -0.00827   -0.00357
 46 Au   -0.00767    0.00031   -0.02157
 47 Pd    0.00463    0.00044    0.01597
 48 Au    0.00085    0.00815    0.00483
 49 Au   -0.00121    0.00295   -0.01527
 50 Pd   -0.00412    0.00371   -0.00203
 51 Pd   -0.01683   -0.00182    0.00684
 52 Pd   -0.00393   -0.00049    0.01130
 53 Au    0.00215    0.00200    0.00596
 54 Pd    0.01420    0.00581    0.00544
 55 Pd    0.00611   -0.00201    0.01654
 56 Pd    0.01539    0.00231   -0.01333
 57 Pd   -0.00105   -0.00241    0.00317
 58 Pd    0.00039    0.00476    0.01421
 59 Pd   -0.00173    0.00127    0.01144
 60 Au   -0.00033   -0.00269    0.01447
 61 Pd    0.00078   -0.00706    0.01893
 62 Au   -0.00350    0.00392   -0.00407
 63 Pd    0.00119    0.00107    0.01294

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.323    56.323   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    221.725   221.725   1.0% |
Hamiltonian:                                25.782     0.105   0.0% |
 Atomic:                                     2.632     0.761   0.0% |
  XC Correction:                             1.871     1.871   0.0% |
 Calculate atomic Hamiltonians:             17.423    17.423   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 5.563     5.563   0.0% |
LCAO initialization:                       263.861     0.419   0.0% |
 LCAO eigensolver:                          11.027     0.005   0.0% |
  Calculate projections:                     0.196     0.196   0.0% |
  DenseAtomicCorrection:                     0.118     0.118   0.0% |
  Distribute overlap matrix:                 0.031     0.031   0.0% |
  Orbital Layouts:                           2.021     2.021   0.0% |
  Potential matrix:                          8.546     8.546   0.0% |
  Sum over cells:                            0.111     0.111   0.0% |
 LCAO to grid:                             249.861   249.861   1.2% |
 Set positions (LCAO WFS):                   2.554     0.583   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.458     1.458   0.0% |
  ST tci:                                    0.415     0.415   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.703     0.703   0.0% |
Redistribute:                                0.060     0.060   0.0% |
SCF-cycle:                               20617.513  1182.877   5.6% |-|
 Davidson:                               17394.140  3559.303  16.7% |------|
  Apply H:                                1398.003  1372.963   6.5% |--|
   HMM T:                                   25.039    25.039   0.1% |
  Subspace diag:                          2709.817     0.041   0.0% |
   calc_h_matrix:                         1854.577   524.316   2.5% ||
    Apply H:                              1330.261  1304.211   6.1% |-|
     HMM T:                                 26.051    26.051   0.1% |
   diagonalize:                             59.688    59.688   0.3% |
   rotate_psi:                             795.511   795.511   3.7% ||
  calc. matrices:                         5995.627  3262.345  15.3% |-----|
   Apply H:                               2733.282  2682.662  12.6% |----|
    HMM T:                                  50.620    50.620   0.2% |
  diagonalize:                            2071.033  2071.033   9.7% |---|
  rotate_psi:                             1660.357  1660.357   7.8% |--|
 Density:                                 1318.751     0.009   0.0% |
  Atomic density matrices:                   3.588     3.588   0.0% |
  Mix:                                     522.251   522.251   2.5% ||
  Multipole moments:                         0.176     0.176   0.0% |
  Pseudo density:                          792.727   792.719   3.7% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              658.460     2.883   0.0% |
  Atomic:                                   91.997    46.810   0.2% |
   XC Correction:                           45.187    45.187   0.2% |
  Calculate atomic Hamiltonians:           424.622   424.622   2.0% ||
  Communicate:                               0.566     0.566   0.0% |
  Poisson:                                   1.478     1.478   0.0% |
  XC 3D grid:                              136.914   136.914   0.6% |
 Orthonormalize:                            63.285     0.003   0.0% |
  calc_s_matrix:                            11.331    11.331   0.1% |
  inverse-cholesky:                          0.860     0.860   0.0% |
  projections:                              34.567    34.567   0.2% |
  rotate_psi_s:                             16.525    16.525   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      78.615    78.615   0.4% |
-------------------------------------------------------------------
Total:                                             21264.585 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:46:53 2023
