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

User:   lacmarco@node053.cluster
Date:   Mon Mar 27 17:38:30 2023
Arch:   x86_64
Pid:    2468
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 251.26 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     Pd     Pd               
                 Pd     Au    APd    PPd    Pd     Pd       
                                                            
            Pd     Au    PAu    PAu    Au     Pd            
       Pd     Pd    PPd    APd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PPd    APd    PAu    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       Au     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    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 Au     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 Au     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 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 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 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 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 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 17:45:58  -240.905477
iter:   2 17:48:22  -223.312760  -1.31  -1.20
iter:   3 17:50:49  -214.341057  -1.33  -1.27
iter:   4 17:53:17  -233.157961  -0.79  -1.33
iter:   5 17:55:47  -199.320452  -1.10  -1.40
iter:   6 17:58:15  -190.981432  -1.93  -1.75
iter:   7 18:00:44  -187.930645  -2.24  -1.82
iter:   8 18:03:10  -186.814779  -2.24  -1.88
iter:   9 18:05:37  -186.755360  -2.34  -1.98
iter:  10 18:08:06  -186.666492c -2.83  -2.05
iter:  11 18:10:18  -185.980319  -3.11  -2.09
iter:  12 18:12:20  -185.795391  -3.04  -2.18
iter:  13 18:14:18  -185.744549c -3.07  -2.35
iter:  14 18:16:18  -185.654788c -3.56  -2.45
iter:  15 18:18:17  -185.696574c -3.88  -2.60
iter:  16 18:20:17  -185.744303c -3.75  -2.62
iter:  17 18:22:17  -185.586917c -3.92  -2.60
iter:  18 18:24:35  -185.552806c -3.76  -2.82
iter:  19 18:27:22  -185.545883c -4.58  -3.06
iter:  20 18:30:10  -185.543851c -4.80  -3.12
iter:  21 18:33:01  -185.544610c -4.71  -3.18
iter:  22 18:35:47  -185.550723c -4.81  -3.20
iter:  23 18:38:09  -185.540183c -5.13  -3.17
iter:  24 18:40:30  -185.538954c -5.49  -3.36
iter:  25 18:42:52  -185.538431c -5.49  -3.46
iter:  26 18:45:13  -185.538831c -5.85  -3.59
iter:  27 18:47:35  -185.538594c -6.03  -3.63
iter:  28 18:49:56  -185.539168c -6.18  -3.72
iter:  29 18:52:16  -185.538425c -6.09  -3.70
iter:  30 18:54:36  -185.538346c -6.51  -3.87
iter:  31 18:56:57  -185.537944c -6.11  -3.97
iter:  32 18:59:18  -185.538015c -6.65  -4.18c
iter:  33 19:01:38  -185.537816c -6.70  -4.27c
iter:  34 19:03:57  -185.537846c -7.29  -4.32c
iter:  35 19:06:17  -185.537798c -7.40  -4.38c
iter:  36 19:08:41  -185.537775c -7.47c -4.46c

Converged after 36 iterations.

Dipole moment: (-30.212566, 1.260036, -0.002670) |e|*Ang

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

Kinetic:       -316.421978
Potential:      +42.633791
External:        +0.000000
XC:             +94.468792
Entropy (-ST):   -3.587821
Local:           -4.424469
--------------------------
Free energy:   -187.331686
Extrapolated:  -185.537775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44554    1.43694
  0   478     -0.43766    1.40453
  0   479     -0.42677    1.35803
  0   480     -0.40328    1.25163

  1   477     -0.39085    1.19259
  1   478     -0.37525    1.11645
  1   479     -0.35090    0.99528
  1   480     -0.33554    0.91865


Fermi level: -0.35185

No gap

Forces in eV/Ang:
  0 Au    0.40513    0.00978   -0.46369
  1 Pd    0.19467    0.08925    0.04148
  2 Pd    0.13679    0.01619    0.11298
  3 Pd   -0.00517    0.00171    0.13529
  4 Pd   -0.11227   -0.05002   -0.08897
  5 Pd    0.00399   -0.02743    0.02737
  6 Pd    0.02189   -0.20501   -0.07270
  7 Pd    0.15397    0.06285    0.20411
  8 Pd   -0.07783   -0.33181   -0.38967
  9 Au    0.19096    0.12452   -0.46166
 10 Pd    0.05087   -0.31201   -0.33445
 11 Pd    0.04509    0.04876   -0.08415
 12 Pd    0.06447    0.02226    0.01734
 13 Au    0.21705    0.00113    0.44761
 14 Pd    0.17882    0.28910    0.12652
 15 Au    0.10632   -0.32341    0.64894
 16 Pd    0.00918   -0.16911   -0.03825
 17 Au    0.02593   -0.33645   -0.46225
 18 Pd    0.03514   -0.10779    0.07636
 19 Pd    0.22449   -0.12454    0.09312
 20 Pd    0.02589    0.07545   -0.06316
 21 Pd   -0.12144    0.11080   -0.10226
 22 Pd    0.21049   -0.12517    0.20943
 23 Pd    0.17966   -0.05551    0.04725
 24 Pd    0.03083    0.01248   -0.07289
 25 Pd    0.07915    0.11942   -0.07422
 26 Au   -0.00885    0.01849    0.00049
 27 Pd    0.09483    0.12938   -0.09581
 28 Pd   -0.01051   -0.23997   -0.08263
 29 Pd    0.07430    0.05577   -0.01146
 30 Pd   -0.00766   -0.21351   -0.05836
 31 Pd   -0.07266    0.02984    0.02104
 32 Pd   -0.13126   -0.00120    0.10854
 33 Pd   -0.27369    0.05734   -0.05933
 34 Au   -0.40990   -0.01867   -0.48636
 35 Au    0.12558    0.28850   -0.63033
 36 Pd    0.19897   -0.06876    0.22187
 37 Pd    0.09350   -0.01752    0.36045
 38 Au   -0.15273    0.09418    0.22758
 39 Pd   -0.24353   -0.09695    0.19296
 40 Pd    0.00545    0.00870   -0.05616
 41 Pd    0.13647   -0.09809    0.07123
 42 Pd    0.02310    0.07871   -0.18735
 43 Pd   -0.31595    0.00097   -0.22557
 44 Au   -0.13116    0.43987    0.64272
 45 Au   -0.31740   -0.19227    0.47815
 46 Pd   -0.17312    0.11459   -0.06199
 47 Pd   -0.00057    0.04327   -0.06888
 48 Pd   -0.06339    0.22438   -0.02660
 49 Pd   -0.02505   -0.00433    0.12963
 50 Pd    0.02469    0.07228   -0.05662
 51 Pd   -0.21123   -0.02388   -0.05167
 52 Pd   -0.15386    0.02701    0.21207
 53 Au   -0.04945   -0.00526    0.00263
 54 Pd   -0.08220    0.16492    0.07869
 55 Pd   -0.01920    0.13253   -0.06000
 56 Pd    0.08042    0.07166    0.06545
 57 Pd   -0.18556   -0.00695   -0.05432
 58 Pd   -0.10274    0.17063   -0.03825
 59 Au    0.00387   -0.00961   -0.00124
 60 Pd    0.02585   -0.07433    0.03229
 61 Pd    0.08137    0.03333    0.04796
 62 Pd   -0.01387   -0.10092    0.02704
 63 Pd   -0.09881    0.09967   -0.09422

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.742785    0.000978    9.953631    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.140503    2.466297   10.004148    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553480    0.001619   10.011298    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958048    2.457543   10.013529    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366103    3.271494   12.307935    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958964    0.816381   12.319570    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541990    3.255995   12.309563    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136433    0.825409   12.337243    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532018    1.605067   14.594698    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.977661    4.108072   14.587499    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382416    1.607047   14.600220    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800602    4.100496   14.625250    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221305    4.916970   16.952232    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.817799    2.457486   16.995259    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.395211    4.943654   16.963150    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.969197    2.425031   17.015392    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540719    4.897833    9.996175    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.961158    7.338471    9.953775    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380843    4.903965   10.007636    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.818543    7.359662   10.009312    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217447    8.198785   12.310517    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783949    5.744948   12.306607    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.398378    8.178723   12.337775    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.976531    5.728317   12.321558    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380413    6.554241   14.626376    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804009    9.022306   14.626243    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.213974    6.554841   14.633715    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643106    9.023303   14.624085    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376279   -0.023997   16.942235    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641052    7.377694   16.949352    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539035   -0.021351   16.944662    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788828    7.375100   16.952602    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364203   -0.000120   10.010854    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.768725    2.463106    9.994067    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.823753   -0.001867    9.951364    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.296066    2.486223    9.936967    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.722168    3.269620   12.339019    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292857    0.817372   12.352878    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.199585    3.285914   12.339591    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.771741    0.809429   12.336128    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.215403    1.639118   14.628049    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647270    4.085811   14.640788    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704581    1.646119   14.614930    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.089441    4.095717   14.611108    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.526684    4.958731   17.014769    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.089296    2.438145   16.998313    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.684959    4.926204   16.944299    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283450    2.461699   16.943609    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208519    4.937183    9.997340    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631118    7.371683   10.012963    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704741    4.921972    9.994338    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.099913    7.369728    9.994833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524414    8.193941   12.338040    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.116092    5.733342   12.317095    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044167    8.207733   12.324701    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631703    5.747122   12.310833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060429    6.560158   14.640210    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452595    9.009669   14.628233    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529527    6.570055   14.629840    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958952    9.009403   14.633541    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704856   -0.007433   16.953726    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966702    7.375449   16.955293    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863356   -0.010092   16.953202    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111156    7.382083   16.941076    ( 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 19:12:24  -193.738873  -1.52
iter:   2 19:14:54  -198.132625  -1.63  -1.89
iter:   3 19:17:22  -193.187003  -1.96  -1.81
iter:   4 19:19:50  -187.054412  -2.50  -1.91
iter:   5 19:22:19  -186.208952  -2.95  -2.29
iter:   6 19:24:44  -185.972736  -3.24  -2.48
iter:   7 19:27:15  -185.915419c -3.51  -2.64
iter:   8 19:29:31  -185.857559c -3.75  -2.72
iter:   9 19:31:37  -185.842399c -3.83  -2.87
iter:  10 19:33:42  -185.837995c -4.51  -3.02
iter:  11 19:35:48  -185.837721c -4.90  -3.08
iter:  12 19:37:53  -185.833771c -4.94  -3.10
iter:  13 19:39:59  -185.828678c -4.77  -3.15
iter:  14 19:42:28  -185.830037c -5.12  -3.30
iter:  15 19:45:28  -185.827825c -5.33  -3.34
iter:  16 19:48:30  -185.826925c -5.42  -3.45
iter:  17 19:51:30  -185.828696c -5.52  -3.54
iter:  18 19:54:29  -185.826896c -5.72  -3.52
iter:  19 19:57:00  -185.826324c -6.01  -3.64
iter:  20 19:59:30  -185.826642c -5.98  -3.77
iter:  21 20:01:59  -185.826369c -6.24  -3.77
iter:  22 20:04:27  -185.826196c -6.15  -3.88
iter:  23 20:06:55  -185.826672c -6.27  -3.98
iter:  24 20:09:22  -185.826364c -6.58  -3.97
iter:  25 20:11:49  -185.826325c -6.94  -4.06c
iter:  26 20:14:16  -185.826390c -6.99  -4.14c
iter:  27 20:16:40  -185.826417c -7.13  -4.19c
iter:  28 20:18:59  -185.826386c -7.20  -4.21c
iter:  29 20:21:22  -185.826533c -7.41c -4.31c

Converged after 29 iterations.

Dipole moment: (-31.458504, 4.943101, -0.003134) |e|*Ang

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

Kinetic:       -330.681961
Potential:      +54.567286
External:        +0.000000
XC:             +96.496410
Entropy (-ST):   -3.600330
Local:           -4.408102
--------------------------
Free energy:   -187.626698
Extrapolated:  -185.826533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45414    1.44982
  0   478     -0.44161    1.39844
  0   479     -0.42986    1.34791
  0   480     -0.41111    1.26299

  1   477     -0.39399    1.18164
  1   478     -0.38002    1.11336
  1   479     -0.35504    0.98893
  1   480     -0.34089    0.91837


Fermi level: -0.35725

No gap

Forces in eV/Ang:
  0 Au   -0.00017   -0.01498   -0.10216
  1 Pd    0.07717    0.03433    0.03301
  2 Pd    0.11062    0.02634    0.07424
  3 Pd   -0.00823   -0.02521    0.03710
  4 Pd   -0.00103   -0.07141   -0.09729
  5 Pd   -0.01406   -0.02979   -0.06471
  6 Pd    0.01280   -0.03575   -0.02892
  7 Pd   -0.00955   -0.05559   -0.09786
  8 Pd    0.04723    0.06691    0.12673
  9 Au   -0.13370   -0.12290    0.30545
 10 Pd   -0.01620    0.03377    0.10599
 11 Pd   -0.00080   -0.03981    0.09618
 12 Pd    0.03118    0.04368   -0.00102
 13 Au    0.00544   -0.01192    0.16208
 14 Pd    0.00769    0.03987   -0.01320
 15 Au   -0.03581    0.02348    0.08939
 16 Pd   -0.00391   -0.08236    0.01399
 17 Au   -0.00203    0.00049   -0.14224
 18 Pd    0.02448   -0.07929    0.00926
 19 Pd    0.07702   -0.02702    0.03873
 20 Pd    0.03379    0.04878    0.02230
 21 Pd    0.00051    0.02791   -0.02437
 22 Pd    0.01334    0.03158   -0.10951
 23 Pd   -0.02316    0.08191   -0.13101
 24 Pd    0.02478    0.05260    0.02994
 25 Pd    0.02234   -0.00352    0.01012
 26 Au    0.04998    0.03977   -0.01177
 27 Pd   -0.00965   -0.03991   -0.04426
 28 Pd    0.02468   -0.08134   -0.05614
 29 Pd   -0.00292    0.02428   -0.02366
 30 Pd   -0.01373   -0.10165   -0.07122
 31 Pd   -0.00670    0.03387   -0.00981
 32 Pd   -0.12279    0.00369    0.06240
 33 Pd   -0.05596    0.03053    0.02681
 34 Au    0.02490    0.02765   -0.11456
 35 Au   -0.01419    0.03345   -0.16816
 36 Pd   -0.05635   -0.05301   -0.11524
 37 Pd    0.01295   -0.00143   -0.24909
 38 Au    0.05197   -0.02464   -0.16150
 39 Pd    0.01347   -0.01698   -0.07088
 40 Pd   -0.06054   -0.01409    0.09726
 41 Pd   -0.00526    0.02337    0.00742
 42 Pd    0.04408   -0.00584    0.07352
 43 Pd    0.10911   -0.02620    0.17221
 44 Au   -0.00148   -0.04594    0.15468
 45 Au    0.04306    0.01639    0.14167
 46 Pd   -0.05124    0.05234   -0.02986
 47 Pd   -0.01569   -0.01959   -0.05393
 48 Pd   -0.01881    0.04693    0.00973
 49 Pd    0.01115    0.01742    0.05717
 50 Pd    0.01910    0.03456   -0.00859
 51 Pd   -0.09010   -0.02509    0.01675
 52 Pd    0.00826    0.03519   -0.13416
 53 Au    0.03627    0.02551   -0.07682
 54 Pd   -0.05601    0.01776    0.02745
 55 Pd   -0.01111    0.02791    0.01599
 56 Pd   -0.03273    0.05722   -0.01222
 57 Pd   -0.02274   -0.00081    0.02142
 58 Pd   -0.02488   -0.02863    0.06749
 59 Au    0.00561   -0.00480    0.09848
 60 Pd   -0.01339   -0.05655   -0.02455
 61 Pd    0.04270    0.05029    0.01425
 62 Pd   -0.00855   -0.05755   -0.02337
 63 Pd   -0.04977    0.09332   -0.03039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.748312   -0.000427    9.936789    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.151096    2.471046   10.008107    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566717    0.004546   10.020471    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957131    2.454976   10.019192    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364460    3.263473   12.296722    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957574    0.812945   12.313296    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543604    3.249517   12.305597    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137559    0.820557   12.329983    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535805    1.607401   14.602385    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.966538    4.097151   14.612562    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381448    1.606246   14.606531    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801137    4.097073   14.633979    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225391    4.921762   16.952365    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.821328    2.456276   17.018036    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.398449    4.951706   16.963525    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.966973    2.423017   17.033457    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540442    4.887057    9.997088    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.961305    7.333917    9.932835    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383839    4.894343   10.009633    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.829528    7.355181   10.014566    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221273    8.204829   12.311943    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782340    5.749332   12.302703    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.402629    8.180254   12.329391    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.976610    5.735973   12.308745    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383380    6.559815   14.628455    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807387    9.023579   14.626266    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.218988    6.559180   14.632512    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643412    9.020973   14.618226    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378670   -0.035638   16.935337    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641769    7.380952   16.946764    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.537520   -0.034717   16.936547    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787146    7.378989   16.951882    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.349791    0.000243   10.018750    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.759230    2.467027    9.996009    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.820701    0.000717    9.932938    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.296327    2.493608    9.911064    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719103    3.263233   12.330216    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295468    0.816985   12.332220    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.202834    3.284672   12.326114    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.769791    0.806358   12.331487    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209258    1.637789   14.637273    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648597    4.086870   14.642526    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709426    1.646596   14.619919    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.096326    4.093039   14.625713    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.524737    4.960031   17.039457    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.089376    2.437198   17.019411    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.677326    4.933150   16.940383    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281831    2.460278   16.937126    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205719    4.945075    9.997976    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631920    7.373413   10.020610    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707041    4.926512    9.992680    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.087765    7.366823    9.995846    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523157    8.197927   12.327159    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.119141    5.735892   12.309239    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.037287    8.211815   12.328599    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630299    5.751803   12.311654    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058168    6.567018   14.639851    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.447719    9.009490   14.629690    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.525565    6.569449   14.636251    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.959581    9.008778   14.643642    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703834   -0.014260   16.951646    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972202    7.381072   16.957414    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862287   -0.017386   16.951171    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104690    7.393035   16.936664    ( 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 20:24:52  -187.261738  -2.37
iter:   2 20:27:16  -186.462482  -2.44  -2.26
iter:   3 20:29:29  -185.997477  -3.39  -2.55
iter:   4 20:31:53  -185.939008  -4.01  -2.72
iter:   5 20:34:18  -185.893137c -4.47  -2.84
iter:   6 20:36:43  -185.887111c -4.44  -3.09
iter:   7 20:38:55  -185.883810c -4.95  -3.20
iter:   8 20:41:05  -185.880588c -4.59  -3.30
iter:   9 20:43:15  -185.880710c -5.42  -3.52
iter:  10 20:45:25  -185.880457c -5.68  -3.56
iter:  11 20:47:35  -185.883288c -5.52  -3.61
iter:  12 20:49:45  -185.879955c -5.55  -3.43
iter:  13 20:51:55  -185.879731c -5.95  -3.75
iter:  14 20:54:06  -185.879579c -6.04  -3.86
iter:  15 20:56:15  -185.879754c -6.44  -3.97
iter:  16 20:58:25  -185.879541c -6.59  -4.05c
iter:  17 21:00:34  -185.879536c -6.27  -4.10c
iter:  18 21:02:43  -185.879588c -6.65  -4.08c
iter:  19 21:04:51  -185.879463c -6.96  -4.21c
iter:  20 21:06:52  -185.879426c -7.29  -4.43c
iter:  21 21:08:46  -185.879472c -7.08  -4.53c
iter:  22 21:10:39  -185.879429c -7.76c -4.68c

Converged after 22 iterations.

Dipole moment: (-30.573411, 6.678083, -0.005020) |e|*Ang

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

Kinetic:       -332.337709
Potential:      +55.782115
External:        +0.000000
XC:             +96.977479
Entropy (-ST):   -3.599152
Local:           -4.501738
--------------------------
Free energy:   -187.679005
Extrapolated:  -185.879429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46089    1.46152
  0   478     -0.44500    1.39672
  0   479     -0.43231    1.34196
  0   480     -0.41449    1.26101

  1   477     -0.39688    1.17729
  1   478     -0.38288    1.10874
  1   479     -0.36026    0.99606
  1   480     -0.34488    0.91934


Fermi level: -0.36105

No gap

Forces in eV/Ang:
  0 Au   -0.02194   -0.00691   -0.07640
  1 Pd   -0.01696   -0.01523   -0.01876
  2 Pd   -0.00218    0.00390   -0.01308
  3 Pd   -0.00393   -0.01286   -0.04958
  4 Pd   -0.01310    0.01688    0.10756
  5 Pd   -0.00698    0.02519    0.06059
  6 Pd    0.00852    0.04060    0.10067
  7 Pd   -0.04920   -0.02848   -0.04908
  8 Pd    0.02252    0.05759    0.12719
  9 Au   -0.03382   -0.00344    0.11329
 10 Pd   -0.01628    0.07937    0.11465
 11 Pd   -0.02489   -0.03687    0.02403
 12 Pd   -0.00341    0.02986    0.00944
 13 Au   -0.04385   -0.00439    0.10708
 14 Pd   -0.01801   -0.01857    0.00100
 15 Au   -0.00705    0.00373    0.06962
 16 Pd    0.01221   -0.00704   -0.01830
 17 Au   -0.00848    0.03340   -0.09459
 18 Pd   -0.00007   -0.01095   -0.03149
 19 Pd    0.00320    0.02836   -0.00466
 20 Pd   -0.01225    0.00273    0.04168
 21 Pd    0.01340   -0.03319    0.06222
 22 Pd   -0.05528    0.05574   -0.09677
 23 Pd   -0.02908    0.00726    0.02264
 24 Pd   -0.02201   -0.02934   -0.02245
 25 Pd   -0.01579   -0.00064   -0.02721
 26 Au   -0.01193   -0.01484   -0.01350
 27 Pd   -0.02782    0.00669   -0.01857
 28 Pd   -0.01112    0.03357   -0.00781
 29 Pd   -0.02772   -0.00189    0.01426
 30 Pd    0.00187   -0.00851   -0.02982
 31 Pd    0.01783   -0.00011    0.00850
 32 Pd    0.00073   -0.00515   -0.00758
 33 Pd    0.03350   -0.01951   -0.02352
 34 Au    0.03175    0.01626   -0.07374
 35 Au   -0.01372   -0.00866   -0.11673
 36 Pd   -0.03987   -0.00278   -0.06023
 37 Pd   -0.01483   -0.01121   -0.16975
 38 Au    0.03921   -0.03264   -0.05492
 39 Pd    0.07757    0.00563   -0.05023
 40 Pd   -0.02327   -0.00015   -0.00842
 41 Pd   -0.01364    0.00738   -0.06760
 42 Pd    0.02102   -0.01123    0.02201
 43 Pd    0.07016    0.00232    0.09864
 44 Au   -0.00462   -0.01812    0.10906
 45 Au    0.04210    0.01164    0.09414
 46 Pd    0.01092    0.01842   -0.00203
 47 Pd    0.00393   -0.02267   -0.01481
 48 Pd    0.02002   -0.01131   -0.01454
 49 Pd    0.00893   -0.00252    0.00492
 50 Pd   -0.00981   -0.00037   -0.01292
 51 Pd   -0.00678    0.02123   -0.00447
 52 Pd    0.05063    0.03620   -0.10397
 53 Au    0.01422   -0.02895    0.04612
 54 Pd    0.01996   -0.03147    0.01778
 55 Pd    0.01268   -0.03141    0.02550
 56 Pd    0.00909   -0.02267   -0.05395
 57 Pd    0.05351    0.00713   -0.04698
 58 Pd    0.01896   -0.06488    0.02845
 59 Au   -0.01348    0.02884   -0.09176
 60 Pd    0.00528    0.00810    0.01647
 61 Pd   -0.00685   -0.01531    0.03961
 62 Pd   -0.00900   -0.00824    0.02128
 63 Pd    0.00944   -0.00440    0.01577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.750414   -0.001986    9.915433    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.155013    2.471768   10.007677    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573572    0.006578   10.023746    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956123    2.451996   10.015918    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.361193    3.261655   12.305586    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955977    0.814594   12.318784    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545677    3.250744   12.317075    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132286    0.814717   12.321029    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540228    1.614391   14.621129    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.957754    4.092225   14.637253    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379063    1.614850   14.623234    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798252    4.090678   14.640930    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227266    4.928283   16.953829    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.818321    2.455103   17.046338    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.398615    4.954768   16.964614    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.965594    2.420591   17.055598    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542043    4.879914    9.994780    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.960368    7.334271    9.907036    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385475    4.887589   10.006730    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.836582    7.356174   10.017003    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221575    8.208550   12.317957    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782668    5.747546   12.308754    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.398357    8.187870   12.313388    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973755    5.740285   12.306025    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381965    6.558527   14.625922    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807316    9.024828   14.622090    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.219690    6.559328   14.630089    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640321    9.021570   14.612296    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378221   -0.038054   16.930468    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638761    7.382588   16.947416    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.537006   -0.043569   16.928225    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788346    7.381013   16.952834    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.342210   -0.000298   10.022142    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.757623    2.466572    9.993346    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.821098    0.004068    9.911052    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.295335    2.497706    9.878830    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713383    3.259384   12.319104    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295249    0.815155   12.301265    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.208833    3.280175   12.313535    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778018    0.805073   12.323556    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203165    1.637188   14.640178    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648192    4.087789   14.634514    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714764    1.645763   14.624177    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107311    4.092085   14.644843    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.522373    4.960852   17.070133    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.093253    2.437169   17.045322    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.674123    4.939693   16.937857    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281594    2.456753   16.931579    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206742    4.948661    9.996121    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633375    7.373867   10.025728    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706944    4.929070    9.989770    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.079745    7.368204    9.995401    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528565    8.204963   12.308992    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.122245    5.733103   12.311834    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036241    8.210452   12.333380    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631251    5.750537   12.315179    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058827    6.567619   14.632675    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451602    9.010341   14.623607    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.525648    6.561298   14.642981    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958055    9.012378   14.635862    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704228   -0.016861   16.953110    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.974384    7.381858   16.964155    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860456   -0.022614   16.953286    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102296    7.398267   16.936147    ( 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 21:13:24  -186.545666  -2.47
iter:   2 21:15:18  -186.192574  -2.78  -2.40
iter:   3 21:17:10  -185.965697  -3.65  -2.66
iter:   4 21:19:02  -185.996032c -4.11  -2.91
iter:   5 21:20:56  -185.931370c -4.35  -2.80
iter:   6 21:22:49  -185.924566c -4.57  -3.17
iter:   7 21:24:42  -185.922953c -4.98  -3.33
iter:   8 21:26:35  -185.921230c -5.12  -3.42
iter:   9 21:28:28  -185.921084c -5.49  -3.52
iter:  10 21:30:20  -185.922266c -5.33  -3.63
iter:  11 21:32:37  -185.922719c -5.49  -3.51
iter:  12 21:35:02  -185.920023c -5.82  -3.52
iter:  13 21:37:27  -185.920024c -6.33  -3.87
iter:  14 21:40:13  -185.919795c -6.42  -3.92
iter:  15 21:43:08  -185.919827c -6.29  -4.00c
iter:  16 21:45:35  -185.919601c -6.63  -4.15c
iter:  17 21:48:02  -185.919768c -6.73  -4.15c
iter:  18 21:50:30  -185.919526c -6.92  -4.07c
iter:  19 21:52:55  -185.919530c -7.14  -4.29c
iter:  20 21:55:24  -185.919466c -7.16  -4.36c
iter:  21 21:57:51  -185.919504c -7.20  -4.46c
iter:  22 22:00:19  -185.919486c -7.73c -4.55c

Converged after 22 iterations.

Dipole moment: (-30.057224, 7.619209, -0.006605) |e|*Ang

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

Kinetic:       -337.685813
Potential:      +60.212429
External:        +0.000000
XC:             +97.856957
Entropy (-ST):   -3.587650
Local:           -4.509234
--------------------------
Free energy:   -187.713311
Extrapolated:  -185.919486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46560    1.46700
  0   478     -0.44814    1.39603
  0   479     -0.43448    1.33696
  0   480     -0.41668    1.25584

  1   477     -0.39974    1.17510
  1   478     -0.38514    1.10359
  1   479     -0.36490    1.00275
  1   480     -0.34836    0.92021


Fermi level: -0.36435

No gap

Forces in eV/Ang:
  0 Au   -0.01060    0.00945   -0.07748
  1 Pd   -0.03966   -0.02222   -0.01634
  2 Pd   -0.04849   -0.00990   -0.02818
  3 Pd    0.00707    0.00122   -0.00839
  4 Pd    0.00070    0.03016    0.10512
  5 Pd    0.01318    0.05245    0.08775
  6 Pd   -0.01643    0.01672    0.08538
  7 Pd   -0.01946    0.03720    0.01568
  8 Pd   -0.03109    0.00183    0.05590
  9 Au    0.03529    0.06462    0.02017
 10 Pd    0.01445    0.01846    0.05643
 11 Pd    0.00234   -0.02567    0.01005
 12 Pd   -0.01811   -0.01457   -0.00510
 13 Au   -0.00899    0.01141    0.04248
 14 Pd   -0.01375   -0.02631    0.03447
 15 Au    0.00164   -0.00036    0.08479
 16 Pd    0.00938    0.03309    0.00351
 17 Au   -0.00520   -0.00178   -0.04030
 18 Pd   -0.00440    0.02904    0.00530
 19 Pd   -0.02572    0.02106   -0.00469
 20 Pd   -0.02785   -0.02440    0.00839
 21 Pd   -0.00479   -0.03822    0.03112
 22 Pd   -0.04477   -0.00277   -0.06363
 23 Pd   -0.00229   -0.00862    0.03760
 24 Pd   -0.03391   -0.00888   -0.02689
 25 Pd   -0.05070   -0.00583   -0.03682
 26 Au   -0.03516   -0.03001    0.02005
 27 Pd    0.01232    0.02125    0.01445
 28 Pd   -0.02000    0.04277    0.00553
 29 Pd   -0.00781   -0.00824   -0.00342
 30 Pd    0.00706    0.03527    0.01373
 31 Pd    0.00335   -0.01742   -0.00719
 32 Pd    0.05717   -0.00301   -0.01047
 33 Pd    0.03056   -0.02188   -0.02341
 34 Au    0.00641   -0.00066   -0.07259
 35 Au    0.00305   -0.01632   -0.07876
 36 Pd    0.02187   -0.00007   -0.00025
 37 Pd   -0.00431    0.02315   -0.06563
 38 Au   -0.01121   -0.02141    0.00498
 39 Pd    0.01906    0.02152   -0.00470
 40 Pd    0.00699    0.01626   -0.04335
 41 Pd    0.00391   -0.02470   -0.04490
 42 Pd    0.00350    0.01230   -0.03505
 43 Pd   -0.03030   -0.01212    0.04212
 44 Au   -0.00130    0.00818    0.08205
 45 Au   -0.00083    0.00241    0.05125
 46 Pd    0.02010   -0.00829    0.00065
 47 Pd    0.00323    0.00431   -0.01004
 48 Pd    0.01589   -0.01977   -0.01078
 49 Pd   -0.00223   -0.00710    0.00114
 50 Pd   -0.00298   -0.01134   -0.00293
 51 Pd    0.03517    0.01925   -0.00316
 52 Pd    0.02676   -0.02183   -0.06117
 53 Au    0.00969   -0.03193    0.03745
 54 Pd    0.05170   -0.01536   -0.00362
 55 Pd    0.01025   -0.03359   -0.00767
 56 Pd    0.01748   -0.02414   -0.00517
 57 Pd    0.04008    0.00352   -0.05245
 58 Pd    0.03401   -0.00255    0.01563
 59 Au   -0.00500    0.00849   -0.09393
 60 Pd    0.00346    0.01974   -0.00000
 61 Pd   -0.01853   -0.01765   -0.00102
 62 Pd   -0.00176    0.01368    0.00433
 63 Pd    0.01555   -0.03839    0.00693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.751655   -0.001650    9.887770    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.154564    2.470460   10.006583    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573975    0.007000   10.024352    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956501    2.449959   10.015767    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359446    3.262377   12.321071    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956917    0.822243   12.332309    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544465    3.251181   12.333507    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127573    0.816436   12.316937    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538520    1.618510   14.640797    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.955218    4.096022   14.661034    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380077    1.620872   14.641594    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797776    4.082591   14.649050    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226775    4.930421   16.953586    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.817174    2.455994   17.073498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.397757    4.954993   16.970719    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.964300    2.418951   17.085165    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544032    4.878006    9.994930    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.959225    7.332308    9.881977    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.386665    4.885638   10.007359    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.839714    7.358065   10.019405    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.218827    8.208575   12.322213    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781372    5.742531   12.314391    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.391237    8.190983   12.293274    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972251    5.743896   12.305443    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377213    6.559065   14.621574    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800476    9.024827   14.614607    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.216447    6.556404   14.631930    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641264    9.024137   14.609929    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375864   -0.036980   16.926571    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636650    7.383257   16.945960    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.537300   -0.046869   16.923836    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788635    7.380624   16.951681    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.342430   -0.000826   10.025116    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.757977    2.464540    9.989447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.821196    0.006352    9.883303    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.295502    2.499647    9.843040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713354    3.255168   12.310928    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295563    0.818092   12.269781    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.210753    3.274418   12.303595    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783447    0.806806   12.317689    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199334    1.639022   14.638306    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649182    4.084635   14.624968    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.719433    1.647622   14.622364    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109674    4.088572   14.665369    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.520510    4.962785   17.105338    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.094784    2.437253   17.072267    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.672946    4.943758   16.935336    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281315    2.455500   16.925070    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208508    4.950116    9.993979    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633920    7.373646   10.031105    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707426    4.930129    9.987521    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.077272    7.370578    9.995203    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534459    8.205747   12.287374    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.126351    5.728006   12.315411    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041283    8.209150   12.336230    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632663    5.746586   12.315630    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060866    6.566899   14.628987    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457521    9.011154   14.613498    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529531    6.557501   14.650872    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.956953    9.014819   14.622164    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704467   -0.017580   16.952708    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.974554    7.381740   16.967383    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859031   -0.025480   16.953856    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.101145    7.398728   16.935190    ( 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 22:03:56  -186.358602  -2.48
iter:   2 22:06:29  -186.410871  -2.93  -2.48
iter:   3 22:09:01  -186.456356c -3.28  -2.53
iter:   4 22:11:35  -185.974003  -3.83  -2.45
iter:   5 22:13:59  -185.954992  -4.42  -2.99
iter:   6 22:16:10  -185.948161c -4.52  -3.20
iter:   7 22:18:47  -185.946783c -4.92  -3.33
iter:   8 22:21:33  -185.945465c -5.40  -3.42
iter:   9 22:24:20  -185.944890c -5.32  -3.50
iter:  10 22:27:06  -185.949518c -5.31  -3.65
iter:  11 22:29:54  -185.944821c -5.51  -3.38
iter:  12 22:32:39  -185.943915c -6.13  -3.70
iter:  13 22:35:20  -185.944001c -6.44  -3.87
iter:  14 22:38:03  -185.943771c -6.49  -3.92
iter:  15 22:40:47  -185.943689c -6.43  -3.99
iter:  16 22:43:29  -185.943581c -6.64  -4.06c
iter:  17 22:46:11  -185.943626c -6.87  -4.06c
iter:  18 22:48:54  -185.943432c -6.87  -4.11c
iter:  19 22:51:34  -185.943523c -6.89  -4.26c
iter:  20 22:54:14  -185.943427c -6.94  -4.36c
iter:  21 22:56:57  -185.943451c -7.40c -4.48c

Converged after 21 iterations.

Dipole moment: (-29.917470, 8.204266, -0.006518) |e|*Ang

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

Kinetic:       -342.871978
Potential:      +64.487257
External:        +0.000000
XC:             +98.756944
Entropy (-ST):   -3.573939
Local:           -4.528704
--------------------------
Free energy:   -187.730420
Extrapolated:  -185.943451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47065    1.47234
  0   478     -0.45185    1.39618
  0   479     -0.43670    1.33047
  0   480     -0.41862    1.24767

  1   477     -0.40320    1.17404
  1   478     -0.38802    1.09959
  1   479     -0.36916    1.00565
  1   480     -0.35205    0.92023


Fermi level: -0.36803

No gap

Forces in eV/Ang:
  0 Au   -0.00682    0.00811   -0.04935
  1 Pd   -0.02519   -0.00953   -0.00898
  2 Pd   -0.04284   -0.00967   -0.00263
  3 Pd    0.00767    0.01274    0.05162
  4 Pd    0.00019    0.03806    0.05895
  5 Pd    0.00784    0.02091    0.04567
  6 Pd   -0.00441    0.01452    0.04897
  7 Pd    0.01138    0.02615    0.02427
  8 Pd   -0.02842   -0.01762    0.01492
  9 Au    0.03583    0.04828   -0.02817
 10 Pd    0.01190   -0.00690    0.02154
 11 Pd    0.01610    0.00569    0.00234
 12 Pd   -0.01532   -0.04222   -0.00676
 13 Au    0.01202    0.00447   -0.01530
 14 Pd   -0.00855   -0.02120    0.05263
 15 Au    0.00417    0.01267    0.05751
 16 Pd    0.00155    0.03254    0.02278
 17 Au    0.00418   -0.01017   -0.00699
 18 Pd   -0.00201    0.03470    0.03079
 19 Pd   -0.04090    0.00426   -0.01647
 20 Pd   -0.01130   -0.02199   -0.00477
 21 Pd   -0.00124   -0.02758    0.00573
 22 Pd   -0.01783   -0.01890   -0.03350
 23 Pd    0.00818   -0.03328    0.03746
 24 Pd   -0.00895    0.00049   -0.01472
 25 Pd   -0.03327   -0.01397   -0.02950
 26 Au   -0.01853   -0.01873    0.00119
 27 Pd    0.00925    0.00010    0.02072
 28 Pd   -0.00157    0.03138    0.01984
 29 Pd    0.00575   -0.00981   -0.01311
 30 Pd   -0.00550    0.04808    0.03766
 31 Pd   -0.01366   -0.01648   -0.01779
 32 Pd    0.05222    0.00289    0.00189
 33 Pd    0.01509   -0.00495   -0.01145
 34 Au    0.00097   -0.01197   -0.04764
 35 Au    0.00438   -0.00666   -0.02173
 36 Pd    0.02624    0.02120    0.01543
 37 Pd   -0.00253    0.01852    0.00609
 38 Au   -0.01653    0.00788    0.01610
 39 Pd   -0.01083    0.01082    0.01078
 40 Pd    0.03623    0.00314   -0.04643
 41 Pd    0.00074   -0.01772   -0.02004
 42 Pd   -0.02813    0.00357   -0.04145
 43 Pd   -0.04622    0.00754   -0.00527
 44 Au    0.00363    0.00930    0.03179
 45 Au   -0.02853   -0.00369    0.00764
 46 Pd    0.01346   -0.03005    0.01487
 47 Pd    0.00484    0.01725   -0.00728
 48 Pd    0.00619   -0.02826   -0.00565
 49 Pd   -0.00369    0.00051   -0.00106
 50 Pd    0.00538   -0.01760    0.00409
 51 Pd    0.05036    0.00062   -0.01311
 52 Pd    0.00610   -0.03072   -0.01544
 53 Au   -0.00449   -0.02120    0.04040
 54 Pd    0.02980   -0.00389   -0.02222
 55 Pd    0.00189   -0.01948   -0.01098
 56 Pd    0.00732   -0.02016    0.01110
 57 Pd    0.02637   -0.00380   -0.02484
 58 Pd    0.00838    0.02031   -0.00687
 59 Au   -0.00822    0.02420   -0.07363
 60 Pd   -0.00428    0.02135   -0.03177
 61 Pd   -0.01758   -0.00641   -0.03203
 62 Pd    0.00377    0.02716   -0.03268
 63 Pd    0.01343   -0.03479   -0.00265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.750952   -0.000873    9.870135    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.152542    2.469407   10.005530    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.570628    0.006417   10.025708    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957418    2.450480   10.023176    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358718    3.266536   12.332616    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957817    0.826753   12.341567    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544004    3.253027   12.345339    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127139    0.818848   12.316489    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535484    1.619231   14.652348    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.956200    4.100986   14.671292    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381403    1.623184   14.653126    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799545    4.079964   14.653875    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225202    4.926479   16.952719    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.818172    2.456494   17.083738    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.396365    4.952892   16.979452    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.963725    2.420686   17.104159    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544850    4.880003    9.998176    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.959374    7.330688    9.869740    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387257    4.887986   10.011620    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.836687    7.358871   10.018542    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217161    8.206698   12.323716    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781021    5.737603   12.316948    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386562    8.190608   12.279742    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972178    5.742012   12.308009    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375033    6.559994   14.618701    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794439    9.022856   14.608353    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.213988    6.553733   14.632046    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642193    9.024068   14.610886    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375448   -0.033788   16.926953    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636489    7.382601   16.943438    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.536301   -0.043512   16.925930    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.786855    7.379000   16.948819    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.346954   -0.000546   10.027496    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.759243    2.463775    9.987065    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.822121    0.006098    9.865629    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.295711    2.500033    9.825034    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.715264    3.255834   12.307676    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295408    0.821185   12.254819    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.210597    3.273118   12.299045    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784620    0.808377   12.315497    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201766    1.639587   14.633336    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649287    4.081948   14.618942    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.717956    1.648317   14.617965    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107118    4.088232   14.674972    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.520357    4.963571   17.124199    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.092544    2.437163   17.085041    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.673430    4.942086   16.936064    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281637    2.456848   16.920932    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209657    4.947541    9.992625    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633913    7.374020   10.033750    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708600    4.928741    9.987100    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.081446    7.370992    9.993568    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537647    8.203024   12.275353    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.127731    5.723881   12.320993    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045690    8.208307   12.334762    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633210    5.743107   12.314927    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061857    6.564870   14.628545    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462892    9.010906   14.607218    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531309    6.557865   14.653791    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.955433    9.019193   14.609186    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703720   -0.015958   16.947850    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.973041    7.381733   16.964653    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858863   -0.023867   16.949206    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.101701    7.396069   16.934072    ( 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 23:00:54  -186.106043  -2.90
iter:   2 23:03:38  -186.159767  -3.34  -2.73
iter:   3 23:06:22  -186.165920c -3.67  -2.70
iter:   4 23:09:06  -185.964032c -4.21  -2.63
iter:   5 23:11:48  -185.958830c -4.77  -3.22
iter:   6 23:14:31  -185.955908c -4.96  -3.39
iter:   7 23:17:14  -185.955138c -5.27  -3.49
iter:   8 23:19:56  -185.954782c -5.70  -3.60
iter:   9 23:22:40  -185.955691c -5.74  -3.67
iter:  10 23:25:25  -185.955210c -5.76  -3.57
iter:  11 23:28:06  -185.954308c -5.81  -3.66
iter:  12 23:30:49  -185.953951c -6.35  -3.94
iter:  13 23:33:32  -185.954023c -6.68  -4.01c
iter:  14 23:36:12  -185.954029c -6.83  -4.05c
iter:  15 23:38:52  -185.954016c -6.56  -4.12c
iter:  16 23:41:34  -185.953989c -6.65  -4.00
iter:  17 23:44:09  -185.953881c -7.01  -4.11c
iter:  18 23:46:45  -185.953756c -7.18  -4.35c
iter:  19 23:49:27  -185.953772c -7.41c -4.45c

Converged after 19 iterations.

Dipole moment: (-30.372748, 7.905724, -0.006563) |e|*Ang

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

Kinetic:       -345.847932
Potential:      +66.989763
External:        +0.000000
XC:             +99.214149
Entropy (-ST):   -3.565889
Local:           -4.526807
--------------------------
Free energy:   -187.736716
Extrapolated:  -185.953772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47346    1.47575
  0   478     -0.45418    1.39785
  0   479     -0.43840    1.32941
  0   480     -0.41934    1.24198

  1   477     -0.40523    1.17451
  1   478     -0.38985    1.09913
  1   479     -0.37085    1.00444
  1   480     -0.35379    0.91932


Fermi level: -0.36996

No gap

Forces in eV/Ang:
  0 Au   -0.00161    0.00951   -0.00405
  1 Pd    0.00443    0.00138    0.00796
  2 Pd   -0.00957   -0.00177    0.01692
  3 Pd    0.00235    0.01258    0.06732
  4 Pd    0.00856    0.00842    0.01931
  5 Pd    0.00358   -0.01333    0.01421
  6 Pd   -0.00031   -0.00453    0.01500
  7 Pd    0.01589    0.00439    0.01044
  8 Pd   -0.01136   -0.01275   -0.00239
  9 Au    0.01085    0.00711   -0.00957
 10 Pd    0.00197   -0.01594   -0.00344
 11 Pd    0.01115    0.01068    0.00162
 12 Pd   -0.00305   -0.02733   -0.00320
 13 Au    0.01533   -0.00885   -0.04216
 14 Pd   -0.00158   -0.00675    0.03767
 15 Au   -0.00035    0.01267    0.01325
 16 Pd   -0.00119    0.01032    0.02743
 17 Au    0.00564   -0.01225    0.01282
 18 Pd   -0.00453    0.01345    0.02490
 19 Pd   -0.02004   -0.00957   -0.01644
 20 Pd    0.00620   -0.01335   -0.01337
 21 Pd    0.00897    0.00610   -0.01151
 22 Pd    0.00687   -0.01351   -0.01260
 23 Pd    0.00479   -0.01813    0.02372
 24 Pd    0.00264    0.00992    0.00073
 25 Pd    0.00375   -0.00843   -0.01030
 26 Au    0.00649   -0.00080   -0.00268
 27 Pd    0.00533   -0.01047    0.01738
 28 Pd    0.01032    0.00754    0.01608
 29 Pd    0.00235   -0.00578   -0.01532
 30 Pd   -0.01179    0.02595    0.02825
 31 Pd   -0.01000   -0.00300   -0.01908
 32 Pd    0.01486    0.00981    0.00781
 33 Pd   -0.00631    0.00347    0.00472
 34 Au   -0.00082   -0.00629   -0.00405
 35 Au    0.00315   -0.00386    0.02382
 36 Pd    0.00870    0.01241    0.00995
 37 Pd    0.00119    0.01002    0.00210
 38 Au   -0.00845    0.00487    0.01195
 39 Pd   -0.01581    0.00120    0.01056
 40 Pd    0.01446    0.00976   -0.03402
 41 Pd   -0.00125    0.00214    0.00298
 42 Pd   -0.01198    0.00686   -0.02895
 43 Pd   -0.01981    0.00425   -0.01075
 44 Au   -0.00119    0.00432   -0.01346
 45 Au   -0.02367   -0.00202   -0.02581
 46 Pd    0.00383   -0.02542    0.01790
 47 Pd    0.00009    0.00927   -0.00093
 48 Pd    0.00127   -0.01092   -0.00449
 49 Pd   -0.00235    0.00372   -0.00079
 50 Pd    0.00867   -0.00577    0.01181
 51 Pd    0.03190   -0.02013   -0.00579
 52 Pd   -0.01103   -0.01758    0.00013
 53 Au   -0.01484    0.01157    0.01190
 54 Pd    0.00137   -0.00350   -0.01553
 55 Pd    0.00067    0.00884   -0.01424
 56 Pd   -0.00996   -0.00070    0.01586
 57 Pd   -0.01477   -0.00559    0.00043
 58 Pd   -0.00551    0.02114   -0.01028
 59 Au    0.00225   -0.00581   -0.03248
 60 Pd   -0.01555    0.00669   -0.04597
 61 Pd   -0.01187    0.01553   -0.05017
 62 Pd    0.01015    0.01935   -0.04375
 63 Pd    0.00574   -0.01186   -0.00862

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.749830    0.000474    9.867431    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.152016    2.469065   10.006086    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568125    0.005957   10.027540    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957926    2.452204   10.032431    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359837    3.268747   12.337790    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958474    0.826187   12.345317    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543787    3.253375   12.349758    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128721    0.819942   12.317636    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533479    1.618220   14.654633    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.957840    4.103047   14.671920    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381865    1.622186   14.655249    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801167    4.080797   14.654833    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224279    4.922169   16.952130    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.819791    2.455557   17.079166    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.395521    4.950945   16.985567    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.963496    2.423112   17.107939    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544865    4.882288   10.002177    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.960047    7.329529    9.870300    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.386663    4.890590   10.015308    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.832927    7.358209   10.016045    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217410    8.204375   12.322428    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782278    5.737050   12.316345    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386013    8.189018   12.275529    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972483    5.739235   12.311801    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374771    6.561163   14.618251    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793465    9.021222   14.605967    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214123    6.552923   14.631783    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642874    9.022678   14.613540    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376551   -0.031470   16.929355    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636608    7.381570   16.941187    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534735   -0.038898   16.930159    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785452    7.378130   16.945928    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.350367    0.000691   10.028473    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.759467    2.463821    9.987183    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.822908    0.005216    9.863008    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.295944    2.498956    9.826215    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.716522    3.257806   12.308239    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295291    0.823054   12.252336    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.209644    3.273361   12.299755    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783355    0.809086   12.316235    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204220    1.640921   14.627959    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648910    4.081782   14.617943    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715997    1.649158   14.613664    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104414    4.088778   14.675364    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.520441    4.963568   17.124474    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.089678    2.437212   17.082977    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.674518    4.938245   16.938617    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281771    2.458230   16.920335    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210234    4.945092    9.991825    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633634    7.374491   10.033714    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709767    4.927495    9.988595    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.086899    7.368765    9.992576    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537205    8.200165   12.273074    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.126159    5.724386   12.323829    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047096    8.207327   12.332328    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633479    5.743132   12.313114    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060807    6.564031   14.630303    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462604    9.010193   14.606052    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531282    6.560281   14.652942    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.955377    9.019391   14.602298    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.701680   -0.014469   16.941325    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.970980    7.383369   16.957864    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860124   -0.020784   16.942998    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102886    7.393559   16.933098    ( 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 23:53:18  -186.034180  -3.41
iter:   2 23:55:58  -186.195369  -3.53  -2.88
iter:   3 23:58:38  -186.084747c -3.79  -2.65
iter:   4 00:01:17  -185.959940c -4.49  -2.76
iter:   5 00:03:57  -185.959404c -5.32  -3.54
iter:   6 00:06:36  -185.959126c -5.62  -3.62
iter:   7 00:09:15  -185.958829c -5.71  -3.74
iter:   8 00:11:55  -185.958859c -5.93  -3.90
iter:   9 00:14:28  -185.958789c -6.37  -4.06c
iter:  10 00:17:07  -185.958799c -6.45  -4.13c
iter:  11 00:19:48  -185.958908c -6.68  -4.11c
iter:  12 00:22:29  -185.958717c -6.68  -4.14c
iter:  13 00:25:07  -185.958685c -7.08  -4.38c
iter:  14 00:27:38  -185.958696c -7.34  -4.51c
iter:  15 00:30:22  -185.958651c -7.48c -4.59c

Converged after 15 iterations.

Dipole moment: (-30.537958, 7.176038, -0.006668) |e|*Ang

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

Kinetic:       -344.682220
Potential:      +65.962437
External:        +0.000000
XC:             +99.058930
Entropy (-ST):   -3.564206
Local:           -4.515695
--------------------------
Free energy:   -187.740754
Extrapolated:  -185.958651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47299    1.47632
  0   478     -0.45423    1.40063
  0   479     -0.43859    1.33301
  0   480     -0.41803    1.23869

  1   477     -0.40477    1.17530
  1   478     -0.38970    1.10142
  1   479     -0.36993    1.00290
  1   480     -0.35326    0.91973


Fermi level: -0.36935

No gap

Forces in eV/Ang:
  0 Au    0.00039    0.00131   -0.00383
  1 Pd    0.01293    0.00408    0.01301
  2 Pd    0.00924    0.00264    0.02147
  3 Pd   -0.00129    0.00535    0.05113
  4 Pd    0.01503   -0.01020   -0.00720
  5 Pd   -0.00161   -0.02584   -0.00275
  6 Pd   -0.00632   -0.00458   -0.00254
  7 Pd    0.00527   -0.01370    0.00211
  8 Pd    0.00877   -0.00903   -0.01200
  9 Au   -0.00108   -0.01005    0.01738
 10 Pd   -0.01048   -0.01089   -0.01658
 11 Pd   -0.00704    0.02205   -0.00015
 12 Pd    0.00013    0.00294   -0.00510
 13 Au   -0.00107   -0.00679   -0.02672
 14 Pd    0.00088    0.00540    0.00544
 15 Au   -0.00305    0.00828    0.00444
 16 Pd   -0.00137   -0.00661    0.02698
 17 Au    0.00526    0.00150    0.00165
 18 Pd   -0.00186   -0.00642    0.01786
 19 Pd    0.00252   -0.00742   -0.01011
 20 Pd    0.00494   -0.00125   -0.01193
 21 Pd    0.00833    0.02145   -0.01001
 22 Pd    0.01757   -0.00184    0.01308
 23 Pd   -0.00051    0.00337    0.00757
 24 Pd    0.01707   -0.00733    0.00631
 25 Pd    0.02681    0.00257    0.00630
 26 Au    0.00406   -0.00065   -0.00241
 27 Pd   -0.00680   -0.00136    0.01559
 28 Pd    0.00321   -0.00786    0.00732
 29 Pd   -0.00436    0.00181   -0.00934
 30 Pd   -0.00796   -0.00228    0.00611
 31 Pd   -0.00323    0.00461   -0.01755
 32 Pd   -0.00929    0.00266    0.00934
 33 Pd   -0.00510    0.00644    0.01660
 34 Au    0.00171   -0.00344   -0.00312
 35 Au    0.00005    0.00127    0.01680
 36 Pd   -0.00296    0.00663    0.00838
 37 Pd    0.00346   -0.01157    0.01866
 38 Au   -0.00094    0.01221   -0.00334
 39 Pd   -0.00510   -0.00630    0.00603
 40 Pd    0.00154   -0.00306   -0.01254
 41 Pd    0.00148    0.01798    0.01381
 42 Pd   -0.00109   -0.00169   -0.01311
 43 Pd    0.00529    0.00718   -0.02199
 44 Au    0.00104   -0.00217   -0.01490
 45 Au   -0.00250   -0.00162   -0.01451
 46 Pd   -0.00345   -0.00319    0.01015
 47 Pd   -0.00259   -0.00231   -0.00496
 48 Pd    0.00024    0.00021    0.00512
 49 Pd    0.00325    0.00170    0.00139
 50 Pd    0.00084   -0.00119    0.01022
 51 Pd    0.00301   -0.01230   -0.00301
 52 Pd   -0.00844    0.00610    0.01550
 53 Au   -0.00429    0.00969    0.00190
 54 Pd   -0.01486    0.00178   -0.00719
 55 Pd   -0.00622    0.01011   -0.00753
 56 Pd   -0.00951    0.00122    0.01330
 57 Pd   -0.02428   -0.00038    0.01312
 58 Pd   -0.01246   -0.00004   -0.01795
 59 Au    0.00239   -0.00170   -0.02662
 60 Pd   -0.00640   -0.00368   -0.03816
 61 Pd    0.00068    0.00827   -0.03067
 62 Pd    0.00623    0.00128   -0.03726
 63 Pd   -0.00273    0.00740   -0.00863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.748775    0.001398    9.868089    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.152628    2.469116   10.007906    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566996    0.005813   10.030640    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958079    2.454100   10.043728    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362779    3.269034   12.339401    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958669    0.822297   12.346661    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542608    3.253429   12.351069    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130368    0.818979   12.319377    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533444    1.616002   14.652447    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.959621    4.103497   14.671585    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380683    1.619895   14.652545    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800948    4.085038   14.654219    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223472    4.919963   16.951049    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.820175    2.454298   17.070023    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.394982    4.950050   16.988968    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.963181    2.425762   17.107647    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544598    4.883529   10.007932    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.961162    7.329679    9.873719    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385837    4.891896   10.019546    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.830354    7.357154   10.012893    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217954    8.202545   12.319764    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784186    5.739619   12.314661    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.388189    8.187614   12.277002    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972646    5.737617   12.315697    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377063    6.560190   14.618957    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796701    9.020670   14.606051    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214372    6.552136   14.631416    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642218    9.021939   14.617715    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377379   -0.030529   16.932301    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636124    7.381035   16.939016    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.533000   -0.035678   16.933979    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784407    7.378011   16.942101    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.352010    0.001611   10.029497    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.759701    2.464529    9.989645    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.823819    0.003938    9.863949    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.296038    2.497888    9.832884    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.717084    3.260431   12.310874    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295515    0.822244   12.257146    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.208615    3.275652   12.301150    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781860    0.808754   12.318134    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206409    1.641086   14.622947    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648820    4.084250   14.619753    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714210    1.649183   14.609348    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.103027    4.090428   14.670222    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.520947    4.963006   17.118889    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.087886    2.437092   17.076987    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.675258    4.935185   16.941687    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281610    2.458792   16.920118    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210687    4.943159    9.992283    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633870    7.374813   10.033031    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710225    4.926247    9.991006    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.091122    7.366164    9.991595    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535659    8.199185   12.276097    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.124458    5.725901   12.325940    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046090    8.206895   12.329615    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632729    5.744263   12.311054    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059093    6.563222   14.633342    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459250    9.009788   14.607689    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529694    6.561712   14.649073    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.955667    9.019289   14.594946    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.699925   -0.013656   16.932948    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969641    7.384781   16.949939    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861746   -0.018382   16.934826    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103645    7.392426   16.931797    ( 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 00:34:19  -186.042815  -3.33
iter:   2 00:37:04  -186.022693  -3.50  -2.79
iter:   3 00:39:47  -186.010865c -4.25  -3.02
iter:   4 00:42:31  -185.961812c -4.73  -2.94
iter:   5 00:45:15  -185.960622c -5.30  -3.51
iter:   6 00:48:00  -185.960875c -5.47  -3.63
iter:   7 00:50:46  -185.960852c -5.69  -3.77
iter:   8 00:53:30  -185.960987c -6.06  -3.88
iter:   9 00:56:10  -185.960947c -6.28  -3.98
iter:  10 00:58:56  -185.961629c -6.15  -4.02c
iter:  11 01:01:40  -185.960798c -6.43  -3.84
iter:  12 01:04:24  -185.960863c -6.91  -4.25c
iter:  13 01:07:09  -185.960793c -7.22  -4.34c
iter:  14 01:09:53  -185.960852c -7.29  -4.41c
iter:  15 01:12:39  -185.960822c -7.36  -4.49c
iter:  16 01:15:22  -185.960895c -7.44c -4.55c

Converged after 16 iterations.

Dipole moment: (-30.510554, 6.586441, -0.004968) |e|*Ang

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

Kinetic:       -342.201193
Potential:      +63.847566
External:        +0.000000
XC:             +98.699737
Entropy (-ST):   -3.565459
Local:           -4.524275
--------------------------
Free energy:   -187.743624
Extrapolated:  -185.960895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47159    1.47524
  0   478     -0.45395    1.40416
  0   479     -0.43844    1.33735
  0   480     -0.41645    1.23656

  1   477     -0.40387    1.17636
  1   478     -0.38922    1.10458
  1   479     -0.36866    1.00220
  1   480     -0.35230    0.92054


Fermi level: -0.36822

No gap

Forces in eV/Ang:
  0 Au    0.00733    0.00230   -0.00274
  1 Pd    0.00951    0.00112    0.00654
  2 Pd    0.01215    0.00831    0.00654
  3 Pd   -0.00096   -0.00140    0.01671
  4 Pd    0.00250   -0.01028    0.00658
  5 Pd   -0.00032   -0.01413    0.00299
  6 Pd    0.00128   -0.00642    0.01140
  7 Pd   -0.00821   -0.00848   -0.01332
  8 Pd    0.01337    0.00930   -0.00024
  9 Au   -0.01196   -0.02108    0.01886
 10 Pd   -0.01002    0.00334   -0.00592
 11 Pd   -0.00710   -0.00078   -0.00479
 12 Pd    0.00305    0.00975    0.00123
 13 Au   -0.00709   -0.00288   -0.00519
 14 Pd    0.00039    0.01017   -0.00064
 15 Au   -0.00365   -0.00492    0.00266
 16 Pd    0.00060   -0.01284    0.01100
 17 Au    0.00085    0.00210   -0.00387
 18 Pd   -0.00158   -0.01585    0.00328
 19 Pd    0.01313   -0.00155   -0.01000
 20 Pd    0.00445   -0.00101   -0.00241
 21 Pd   -0.00075    0.01732   -0.00766
 22 Pd    0.01658    0.00054   -0.00579
 23 Pd    0.00212    0.01078    0.00025
 24 Pd    0.00359   -0.00465   -0.00234
 25 Pd    0.02024    0.00212    0.00038
 26 Au    0.01219    0.00624   -0.01159
 27 Pd   -0.00463   -0.00482    0.00254
 28 Pd   -0.00312   -0.00536    0.00354
 29 Pd   -0.00414    0.00306    0.00235
 30 Pd   -0.00234   -0.00802   -0.00106
 31 Pd   -0.00381    0.00864   -0.00333
 32 Pd   -0.00904   -0.00004    0.00152
 33 Pd   -0.00376   -0.00219    0.00634
 34 Au   -0.00563    0.00440   -0.00107
 35 Au    0.00169    0.00026    0.00047
 36 Pd   -0.01245   -0.00751   -0.00193
 37 Pd    0.00232    0.00140   -0.01955
 38 Au    0.01191   -0.00067   -0.00120
 39 Pd    0.00705   -0.00764   -0.00866
 40 Pd   -0.01167    0.01026   -0.00515
 41 Pd    0.00186    0.00783    0.00646
 42 Pd    0.00925    0.01001   -0.00328
 43 Pd    0.01149   -0.00353    0.00127
 44 Au   -0.00424    0.00257   -0.00298
 45 Au    0.00712    0.00173   -0.00261
 46 Pd   -0.00233    0.00548    0.00192
 47 Pd   -0.00421   -0.00577   -0.01069
 48 Pd   -0.00088    0.00704   -0.00664
 49 Pd    0.00865   -0.00105   -0.00619
 50 Pd    0.00258    0.00141   -0.00129
 51 Pd   -0.01202   -0.00270   -0.00127
 52 Pd   -0.01342    0.00925   -0.01210
 53 Au   -0.00435    0.01400   -0.01392
 54 Pd   -0.00891   -0.00261    0.00545
 55 Pd    0.00076    0.00975    0.00262
 56 Pd   -0.00849    0.00480   -0.00062
 57 Pd   -0.02067   -0.00250    0.00110
 58 Pd   -0.00476   -0.00615   -0.00411
 59 Au    0.00309   -0.01465    0.00319
 60 Pd   -0.00712   -0.00805   -0.02196
 61 Pd    0.00099    0.00770   -0.01473
 62 Pd    0.00563   -0.01182   -0.02276
 63 Pd   -0.00075    0.01044   -0.00390

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    74.837    74.836   0.3% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    346.431   346.431   1.3% ||
Hamiltonian:                                48.715     0.215   0.0% |
 Atomic:                                    12.871    10.019   0.0% |
  XC Correction:                             2.852     2.852   0.0% |
 Calculate atomic Hamiltonians:             26.891    26.891   0.1% |
 Communicate:                                0.090     0.090   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.102     0.102   0.0% |
 XC 3D grid:                                 8.545     8.545   0.0% |
LCAO initialization:                       262.574     0.398   0.0% |
 LCAO eigensolver:                          12.433     0.004   0.0% |
  Calculate projections:                     0.102     0.102   0.0% |
  DenseAtomicCorrection:                     0.136     0.136   0.0% |
  Distribute overlap matrix:                 3.121     3.121   0.0% |
  Orbital Layouts:                           1.285     1.285   0.0% |
  Potential matrix:                          7.655     7.655   0.0% |
  Sum over cells:                            0.132     0.132   0.0% |
 LCAO to grid:                             247.367   247.367   0.9% |
 Set positions (LCAO WFS):                   2.375     0.514   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.399     1.399   0.0% |
  ST tci:                                    0.375     0.375   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                1.017     1.017   0.0% |
Redistribute:                                0.111     0.111   0.0% |
SCF-cycle:                               26616.324   590.671   2.2% ||
 Davidson:                               23345.906  4579.278  16.7% |------|
  Apply H:                                2009.554  1970.647   7.2% |--|
   HMM T:                                   38.908    38.908   0.1% |
  Subspace diag:                          3801.020     0.058   0.0% |
   calc_h_matrix:                         2677.832   711.278   2.6% ||
    Apply H:                              1966.554  1926.946   7.0% |--|
     HMM T:                                 39.608    39.608   0.1% |
   diagonalize:                             92.973    92.973   0.3% |
   rotate_psi:                            1030.158  1030.158   3.8% |-|
  calc. matrices:                         8412.354  4439.217  16.2% |-----|
   Apply H:                               3973.137  3895.823  14.2% |-----|
    HMM T:                                  77.315    77.315   0.3% |
  diagonalize:                            2809.626  2809.626  10.2% |---|
  rotate_psi:                             1734.074  1734.074   6.3% |--|
 Density:                                 1748.435     0.013   0.0% |
  Atomic density matrices:                   4.601     4.601   0.0% |
  Mix:                                     700.001   700.001   2.5% ||
  Multipole moments:                         0.234     0.234   0.0% |
  Pseudo density:                         1043.585  1043.575   3.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              835.946     4.434   0.0% |
  Atomic:                                   93.459    38.540   0.1% |
   XC Correction:                           54.918    54.918   0.2% |
  Calculate atomic Hamiltonians:           552.407   552.407   2.0% ||
  Communicate:                               1.376     1.376   0.0% |
  Poisson:                                   2.116     2.116   0.0% |
  XC 3D grid:                              182.154   182.154   0.7% |
 Orthonormalize:                            95.365     0.005   0.0% |
  calc_s_matrix:                            16.559    16.559   0.1% |
  inverse-cholesky:                          1.548     1.548   0.0% |
  projections:                              53.188    53.188   0.2% |
  rotate_psi_s:                             24.065    24.065   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     112.284   112.284   0.4% |
-------------------------------------------------------------------
Total:                                             27462.295 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 01:16:12 2023
