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

User:   lacmarco@node429.cluster
Date:   Mon Mar 27 13:40:56 2023
Arch:   x86_64
Pid:    33573
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.24 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:49:07  -240.516164
iter:   2 13:52:13  -224.321787  -1.30  -1.20
iter:   3 13:55:21  -234.883454  -1.35  -1.26
iter:   4 13:58:29  -212.313550  -1.16  -1.25
iter:   5 14:01:44  -201.558710  -0.75  -1.38
iter:   6 14:04:52  -193.672330  -1.86  -1.71
iter:   7 14:08:00  -188.818184  -2.00  -1.79
iter:   8 14:11:09  -187.352027  -2.33  -1.85
iter:   9 14:14:16  -187.376236  -2.21  -1.94
iter:  10 14:17:23  -186.334280  -2.50  -2.04
iter:  11 14:20:30  -186.025875  -3.18  -2.12
iter:  12 14:23:38  -185.803849  -3.17  -2.17
iter:  13 14:26:48  -185.623732c -2.94  -2.24
iter:  14 14:29:59  -185.641780c -3.20  -2.36
iter:  15 14:33:05  -185.601650c -3.59  -2.43
iter:  16 14:36:16  -185.572282c -3.65  -2.53
iter:  17 14:39:25  -185.540279c -3.65  -2.57
iter:  18 14:42:33  -185.450702c -3.83  -2.66
iter:  19 14:45:40  -185.434737c -4.30  -2.89
iter:  20 14:48:49  -185.430908c -4.64  -3.01
iter:  21 14:51:57  -185.431459c -4.65  -3.08
iter:  22 14:55:08  -185.426311c -4.89  -3.15
iter:  23 14:58:19  -185.427117c -4.89  -3.20
iter:  24 15:01:52  -185.421699c -5.32  -3.30
iter:  25 15:04:59  -185.421686c -5.62  -3.38
iter:  26 15:08:06  -185.421377c -5.73  -3.42
iter:  27 15:11:12  -185.422456c -5.87  -3.46
iter:  28 15:14:23  -185.421197c -5.90  -3.47
iter:  29 15:17:39  -185.422157c -6.09  -3.49
iter:  30 15:20:50  -185.421357c -6.15  -3.55
iter:  31 15:23:59  -185.421669c -5.96  -3.59
iter:  32 15:27:10  -185.421668c -6.24  -3.71
iter:  33 15:30:22  -185.421978c -6.50  -3.77
iter:  34 15:33:34  -185.421496c -6.67  -3.84
iter:  35 15:36:47  -185.422029c -6.62  -3.85
iter:  36 15:39:57  -185.421415c -6.56  -3.93
iter:  37 15:43:09  -185.421377c -6.68  -4.00
iter:  38 15:46:18  -185.421284c -7.02  -4.12c
iter:  39 15:49:29  -185.421354c -7.26  -4.15c
iter:  40 15:52:38  -185.421148c -7.59c -4.22c

Converged after 40 iterations.

Dipole moment: (-30.688970, 0.013819, -0.020627) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -316.711682
Potential:      +46.844878
External:        +0.000000
XC:             +90.413298
Entropy (-ST):   -3.484359
Local:           -4.225462
--------------------------
Free energy:   -187.163327
Extrapolated:  -185.421148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.42685    1.40529
  0   476     -0.41715    1.36396
  0   477     -0.40485    1.30949
  0   478     -0.38298    1.20754

  1   475     -0.36467    1.11852
  1   476     -0.34221    1.00676
  1   477     -0.32619    0.92678
  1   478     -0.31460    0.86945


Fermi level: -0.34086

No gap

Forces in eV/Ang:
  0 Pd   -0.12965    0.00863    0.09783
  1 Pd   -0.06957    0.08605    0.08001
  2 Au   -0.09676    0.18202   -0.44096
  3 Pd    0.03006    0.14620    0.06402
  4 Pd   -0.19232    0.07364   -0.09229
  5 Pd   -0.06224    0.17841    0.07602
  6 Pd    0.09424   -0.11800    0.04386
  7 Pd   -0.13088    0.08173    0.18604
  8 Pd   -0.07263    0.17460   -0.10067
  9 Pd   -0.35936   -0.23265   -0.21423
 10 Pd   -0.07770    0.02155    0.06846
 11 Au    0.27400   -0.30853   -0.21744
 12 Pd    0.09356   -0.16963    0.13668
 13 Pd   -0.00741   -0.09572    0.04473
 14 Au   -0.22630   -0.24232    0.79703
 15 Pd   -0.09935   -0.08996   -0.06084
 16 Pd    0.06519   -0.06402   -0.01128
 17 Pd    0.03762    0.02477    0.10421
 18 Pd   -0.14536    0.00055    0.10563
 19 Pd   -0.29450    0.01108    0.02946
 20 Pd   -0.16971   -0.06102    0.20859
 21 Pd   -0.05634    0.07799   -0.06877
 22 Pd   -0.03433    0.07065   -0.09703
 23 Pd    0.06345   -0.02726   -0.10535
 24 Au   -0.28488    0.27099   -0.46696
 25 Pd    0.01380    0.24023   -0.38076
 26 Pd    0.17721   -0.09189   -0.39107
 27 Au    0.00577    0.18090   -0.22910
 28 Pd    0.02841    0.16887    0.04061
 29 Au    0.07932    0.02859    0.62888
 30 Pd    0.02573    0.24264    0.08927
 31 Au    0.09992    0.08075    0.71157
 32 Pd    0.12247    0.06176   -0.05793
 33 Pd   -0.06061   -0.01279   -0.02495
 34 Pd    0.08068   -0.05793   -0.00968
 35 Pd    0.11990   -0.11018    0.06174
 36 Pd   -0.06733   -0.16947    0.06936
 37 Pd    0.17575    0.00843    0.06462
 38 Pd    0.16284   -0.02063    0.02403
 39 Au    0.01179   -0.01357   -0.02425
 40 Pd    0.12097    0.03351   -0.07225
 41 Pd    0.05012   -0.11045   -0.21877
 42 Pd    0.02505    0.11592   -0.25000
 43 Pd    0.10669   -0.15257   -0.07409
 44 Pd   -0.02499   -0.01006   -0.06251
 45 Pd    0.13329   -0.00899   -0.07789
 46 Au    0.09829   -0.17104    0.42372
 47 Pd   -0.01828    0.09618   -0.02341
 48 Au   -0.09206   -0.18332   -0.43963
 49 Au    0.18439    0.01947   -0.46482
 50 Pd    0.12166   -0.15265   -0.05667
 51 Pd    0.14826    0.06303   -0.06448
 52 Pd    0.15084    0.00555    0.04260
 53 Au    0.02656   -0.01315    0.00764
 54 Pd    0.04952    0.00985    0.04083
 55 Pd   -0.03852   -0.09417    0.29704
 56 Pd    0.12075   -0.04718   -0.20292
 57 Pd    0.09192   -0.10030   -0.05586
 58 Pd   -0.09760    0.05589    0.01253
 59 Pd   -0.09869    0.01011   -0.35978
 60 Au    0.10449    0.19889    0.46062
 61 Pd   -0.24113   -0.06528    0.13166
 62 Au   -0.20044   -0.00634    0.40328
 63 Pd    0.14346   -0.02635   -0.03777

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689307    0.000863   10.009783    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114079    2.465977   10.008001    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.530125    0.018202    9.955904    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961571    2.471992   10.006402    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358097    3.283860   12.307603    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952341    0.836965   12.324435    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549225    3.264696   12.321219    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107948    0.827297   12.335437    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532538    1.655708   14.623598    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.922629    4.072355   14.612242    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369560    1.640403   14.640512    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.823494    4.064768   14.611921    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224214    4.897781   16.964165    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795352    2.447800   16.954970    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.354699    4.890512   17.030201    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948630    2.448376   16.944414    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546320    4.908342    9.998872    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962327    7.374593   10.010421    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.362794    4.914799   10.010563    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.766644    7.373224   10.002946    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.197887    8.185138   12.337692    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790460    5.741667   12.309955    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373896    8.198305   12.307130    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964910    5.731142   12.306297    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.348841    6.580091   14.586969    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797474    9.034387   14.595589    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232579    6.543803   14.594559    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.634200    9.028454   14.610755    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380171    0.016887   16.954559    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.641555    7.374975   17.013385    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542373    0.024264   16.959425    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.806086    7.380191   17.021655    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.389576    0.006176    9.994207    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790033    2.456093    9.997505    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872811   -0.005793    9.999032    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295498    2.446354   10.006174    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695539    3.259550   12.323768    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.301082    0.819967   12.323295    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231142    3.274433   12.319236    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797272    0.817767   12.314407    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226956    1.641599   14.626440    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638635    4.084575   14.611789    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704777    1.649840   14.608665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131705    4.080363   14.626256    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537301    4.913739   16.944247    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.134365    2.456473   16.942708    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.712101    4.897640   16.992870    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281680    2.466990   16.948157    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.205652    4.896412    9.956037    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.652062    7.374063    9.953518    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714438    4.899479    9.994333    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135862    7.378419    9.993552    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554885    8.191795   12.321092    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.123692    5.732553   12.317597    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057339    8.192225   12.320915    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.629771    5.724451   12.346536    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.064463    6.548274   14.613373    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480343    9.000334   14.628079    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530041    6.558581   14.634918    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948696    9.011375   14.597687    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.712721    0.019889   16.996560    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.934452    7.365588   16.963664    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.844699   -0.000634   16.990825    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.135382    7.369481   16.946721    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:57:23  -198.974222  -1.50
iter:   2 16:00:34  -226.629984  -1.26  -1.77
iter:   3 16:03:47  -188.944004  -1.88  -1.56
iter:   4 16:06:55  -186.218859  -2.46  -2.13
iter:   5 16:10:06  -185.921989  -3.07  -2.42
iter:   6 16:13:15  -185.836779c -3.41  -2.57
iter:   7 16:16:27  -185.787958c -3.71  -2.65
iter:   8 16:19:35  -185.831101c -3.69  -2.74
iter:   9 16:22:46  -185.736397c -3.94  -2.70
iter:  10 16:25:57  -185.730494c -4.44  -3.00
iter:  11 16:29:06  -185.726250c -4.96  -3.08
iter:  12 16:32:15  -185.723600c -5.01  -3.15
iter:  13 16:35:25  -185.721897c -4.82  -3.21
iter:  14 16:38:35  -185.728827c -5.00  -3.28
iter:  15 16:41:47  -185.721133c -5.15  -3.26
iter:  16 16:44:58  -185.720161c -5.72  -3.35
iter:  17 16:48:08  -185.719447c -5.63  -3.49
iter:  18 16:51:21  -185.719305c -5.65  -3.56
iter:  19 16:54:33  -185.718945c -5.89  -3.69
iter:  20 16:57:43  -185.719644c -5.96  -3.70
iter:  21 17:00:57  -185.718786c -6.18  -3.77
iter:  22 17:04:09  -185.719494c -6.04  -3.75
iter:  23 17:07:31  -185.718936c -6.26  -3.92
iter:  24 17:10:48  -185.719098c -6.46  -4.05c
iter:  25 17:14:09  -185.719003c -7.01  -4.13c
iter:  26 17:17:26  -185.719290c -7.07  -4.17c
iter:  27 17:20:46  -185.718846c -6.86  -4.15c
iter:  28 17:24:08  -185.719205c -6.97  -4.15c
iter:  29 17:27:25  -185.719052c -7.33  -4.35c
iter:  30 17:30:47  -185.719175c -7.58c -4.43c

Converged after 30 iterations.

Dipole moment: (-33.547337, -3.291767, -0.031613) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -331.240665
Potential:      +58.798821
External:        +0.000000
XC:             +92.697887
Entropy (-ST):   -3.493531
Local:           -4.228452
--------------------------
Free energy:   -187.465940
Extrapolated:  -185.719175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43381    1.40357
  0   476     -0.42259    1.35558
  0   477     -0.41092    1.30359
  0   478     -0.39039    1.20775

  1   475     -0.37298    1.12314
  1   476     -0.35020    1.00991
  1   477     -0.33084    0.91328
  1   478     -0.32560    0.88735


Fermi level: -0.34822

No gap

Forces in eV/Ang:
  0 Pd   -0.04145    0.02128    0.06087
  1 Pd   -0.01441    0.03263    0.09675
  2 Au   -0.03272    0.03711   -0.13591
  3 Pd   -0.00048    0.05042    0.01247
  4 Pd    0.00250    0.02802   -0.01732
  5 Pd   -0.07873    0.02634   -0.11384
  6 Pd   -0.05556   -0.01713   -0.08032
  7 Pd    0.04054    0.02583   -0.09679
  8 Pd   -0.05684    0.00821   -0.02579
  9 Pd    0.04826    0.04354    0.00782
 10 Pd    0.01549    0.02058    0.01460
 11 Au   -0.17659    0.11632    0.10569
 12 Pd   -0.02060   -0.02290   -0.03761
 13 Pd   -0.01058   -0.01018    0.00301
 14 Au   -0.00877   -0.01410    0.14759
 15 Pd   -0.05525   -0.03789   -0.04427
 16 Pd    0.02039   -0.02242    0.01024
 17 Pd   -0.01627    0.00151    0.03290
 18 Pd   -0.06085    0.00699    0.01929
 19 Pd   -0.05598    0.01827    0.02998
 20 Pd   -0.00826    0.03056   -0.22426
 21 Pd    0.02094   -0.04962   -0.14148
 22 Pd   -0.00435    0.09060   -0.16468
 23 Pd   -0.06341   -0.03539   -0.08810
 24 Au    0.07159   -0.11618    0.25485
 25 Pd   -0.04885    0.05911    0.10505
 26 Pd   -0.01867    0.01310    0.15424
 27 Au    0.00968   -0.02860    0.13691
 28 Pd   -0.04008    0.03002   -0.02262
 29 Au    0.06353    0.03301    0.18883
 30 Pd    0.04169    0.06461   -0.04803
 31 Au   -0.03818   -0.05082    0.13926
 32 Pd    0.02600    0.04037   -0.00316
 33 Pd   -0.01734   -0.01706    0.01589
 34 Pd    0.05137   -0.01320    0.02114
 35 Pd    0.03614   -0.07185    0.04316
 36 Pd    0.04150    0.00179   -0.03440
 37 Pd    0.01085   -0.00168   -0.01468
 38 Pd    0.03496   -0.01380   -0.18549
 39 Au    0.02134    0.03919    0.00850
 40 Pd    0.08195   -0.15224    0.04381
 41 Pd    0.17455   -0.00983    0.06039
 42 Pd   -0.01902   -0.00744    0.06394
 43 Pd   -0.06291   -0.00030   -0.00508
 44 Pd   -0.01639   -0.02224   -0.06930
 45 Pd    0.05381    0.00695   -0.07918
 46 Au    0.04051   -0.02658    0.14513
 47 Pd    0.00276   -0.00360   -0.08007
 48 Au    0.00520   -0.01708   -0.18767
 49 Au   -0.00286   -0.02309   -0.12951
 50 Pd    0.01996   -0.04955    0.04847
 51 Pd    0.11392    0.02021   -0.00091
 52 Pd    0.04196   -0.01562   -0.03994
 53 Au    0.03850   -0.06849   -0.09427
 54 Pd   -0.03079   -0.00457   -0.12456
 55 Pd   -0.01588   -0.02881   -0.17713
 56 Pd   -0.00363   -0.04164    0.14615
 57 Pd    0.03951    0.01837    0.03352
 58 Pd   -0.04975   -0.03451   -0.01210
 59 Pd   -0.03050    0.14316    0.08677
 60 Au   -0.03791    0.03109    0.10125
 61 Pd    0.02032    0.00472   -0.02583
 62 Au    0.02594    0.00450    0.15443
 63 Pd   -0.02844   -0.04171   -0.04539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682760    0.003243   10.017828    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111388    2.470860   10.019509    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.525052    0.025181    9.934172    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962030    2.479759   10.008795    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355101    3.288048   12.304223    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943025    0.842751   12.313778    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544991    3.260899   12.313534    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109985    0.831392   12.328433    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525344    1.659527   14.619186    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.921604    4.072983   14.609433    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369869    1.642927   14.643204    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.809606    4.071747   14.619327    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223638    4.892504   16.962535    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794117    2.445110   16.956044    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.349945    4.884927   17.059190    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.941149    2.442876   16.938738    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549564    4.904905    9.999756    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961257    7.375171   10.015639    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353946    4.915542   10.014376    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.755781    7.375329   10.006592    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.194145    8.187312   12.317694    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791702    5.737781   12.293945    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372859    8.209009   12.288206    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959331    5.726967   12.295268    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.351527    6.572491   14.605800    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792582    9.044659   14.600162    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.233622    6.543621   14.604118    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.635314    9.028518   14.621240    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376447    0.022899   16.952873    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.649566    7.378923   17.043854    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547183    0.035154   16.955897    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.803773    7.376226   17.048323    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.394379    0.011458    9.992894    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787186    2.454087    9.998750    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879569   -0.008159   10.001086    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301321    2.436948   10.011749    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698753    3.256866   12.321334    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305198    0.819933   12.322850    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.237569    3.272635   12.300179    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.799712    0.821649   12.314888    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.237604    1.626192   14.629813    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657799    4.081672   14.614420    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703205    1.651023   14.611139    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.126912    4.077746   14.624468    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535158    4.911235   16.935916    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.142269    2.457050   16.933080    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.718017    4.891952   17.015277    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281660    2.468241   16.939359    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.204638    4.891514    9.928897    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.654886    7.371970    9.932054    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718593    4.891693    9.998458    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150327    7.381607    9.992365    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561843    8.190250   12.317623    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128182    5.725144   12.307834    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054947    8.191912   12.308537    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627452    5.719833   12.332982    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.066127    6.543106   14.625272    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.486047    9.000562   14.630649    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.523167    6.555907   14.633861    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943824    9.026568   14.600696    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.710513    0.026521   17.014987    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.932499    7.364978   16.963184    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.844025   -0.000269   17.013862    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134828    7.364658   16.941318    ( 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 17:35:48  -188.813981  -2.19
iter:   2 17:39:18  -199.186435  -1.84  -2.09
iter:   3 17:42:48  -186.818250  -2.33  -1.81
iter:   4 17:46:17  -185.901711  -3.12  -2.41
iter:   5 17:49:44  -185.817832  -3.72  -2.79
iter:   6 17:53:15  -185.800580c -4.26  -2.93
iter:   7 17:56:45  -185.790860c -4.62  -3.04
iter:   8 18:00:13  -185.784379c -4.56  -3.14
iter:   9 18:03:45  -185.789114c -4.83  -3.26
iter:  10 18:07:15  -185.781206c -5.21  -3.24
iter:  11 18:10:42  -185.781158c -5.40  -3.41
iter:  12 18:14:12  -185.780412c -5.74  -3.50
iter:  13 18:17:42  -185.779915c -5.66  -3.58
iter:  14 18:21:11  -185.779822c -5.79  -3.68
iter:  15 18:24:40  -185.780535c -6.07  -3.74
iter:  16 18:28:07  -185.779569c -6.09  -3.77
iter:  17 18:31:39  -185.779732c -6.51  -3.73
iter:  18 18:35:06  -185.779542c -6.62  -3.92
iter:  19 18:38:36  -185.779382c -6.52  -3.94
iter:  20 18:42:07  -185.779367c -6.54  -4.02c
iter:  21 18:45:36  -185.779577c -6.72  -4.08c
iter:  22 18:49:04  -185.779249c -6.95  -4.21c
iter:  23 18:52:30  -185.779575c -6.87  -4.16c
iter:  24 18:55:56  -185.779426c -7.16  -4.30c
iter:  25 18:59:22  -185.779424c -7.52c -4.41c

Converged after 25 iterations.

Dipole moment: (-35.999122, -4.601162, -0.037491) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -335.017562
Potential:      +61.852866
External:        +0.000000
XC:             +93.401206
Entropy (-ST):   -3.495479
Local:           -4.268194
--------------------------
Free energy:   -187.527164
Extrapolated:  -185.779424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44081    1.41213
  0   476     -0.42750    1.35540
  0   477     -0.41519    1.30049
  0   478     -0.39490    1.20562

  1   475     -0.37765    1.12176
  1   476     -0.35437    1.00596
  1   477     -0.33526    0.91065
  1   478     -0.33078    0.88846


Fermi level: -0.35318

No gap

Forces in eV/Ang:
  0 Pd    0.00589    0.02855   -0.03846
  1 Pd    0.00361    0.00404    0.00025
  2 Au    0.00278   -0.00194   -0.10936
  3 Pd   -0.00238    0.00467   -0.04482
  4 Pd    0.04193   -0.00371    0.03911
  5 Pd   -0.02088   -0.04838   -0.05382
  6 Pd   -0.02994    0.01142   -0.01120
  7 Pd    0.04807   -0.02145   -0.06244
  8 Pd   -0.00458   -0.01966   -0.06846
  9 Pd    0.04436    0.06162    0.01671
 10 Pd    0.02095    0.00442   -0.04650
 11 Au    0.00167    0.02880    0.01828
 12 Pd   -0.01017    0.01018   -0.03250
 13 Pd   -0.00466    0.00761    0.00015
 14 Au   -0.00143   -0.00923    0.09485
 15 Pd   -0.00813    0.01357   -0.01418
 16 Pd   -0.00711   -0.00640   -0.06807
 17 Pd   -0.01976   -0.01121   -0.05244
 18 Pd   -0.00229    0.00630   -0.05710
 19 Pd    0.01774    0.00243   -0.05341
 20 Pd    0.03797    0.02993   -0.11005
 21 Pd    0.02140   -0.02553   -0.01144
 22 Pd    0.00636   -0.02603    0.08877
 23 Pd    0.01005    0.02489    0.06382
 24 Au    0.04248    0.00746    0.08201
 25 Pd   -0.04660   -0.04679    0.09314
 26 Pd   -0.01606    0.04638    0.11190
 27 Au   -0.00743   -0.07687    0.00042
 28 Pd   -0.00047    0.00119    0.01142
 29 Au   -0.00079    0.00431    0.10945
 30 Pd   -0.01272   -0.02854   -0.01047
 31 Au   -0.00396   -0.00426    0.06314
 32 Pd   -0.00250    0.01425   -0.01090
 33 Pd   -0.00242   -0.00905   -0.01789
 34 Pd    0.00943    0.00981   -0.00369
 35 Pd    0.00341   -0.03307   -0.02457
 36 Pd    0.01427    0.01766    0.00805
 37 Pd   -0.02156    0.01548    0.01880
 38 Pd   -0.01680    0.02564   -0.02248
 39 Au   -0.01285    0.00999    0.04251
 40 Pd   -0.02246    0.01939    0.01791
 41 Pd    0.00010    0.02139    0.01716
 42 Pd    0.00822   -0.04022    0.05960
 43 Pd   -0.03575    0.03770   -0.01441
 44 Pd    0.01280   -0.01245   -0.03652
 45 Pd    0.00485    0.00426   -0.01965
 46 Au   -0.00684   -0.00080    0.10931
 47 Pd    0.00194   -0.00668   -0.02483
 48 Au    0.00717    0.01151   -0.14845
 49 Au   -0.00792   -0.01019   -0.08681
 50 Pd   -0.01187    0.00111   -0.00829
 51 Pd    0.04542    0.00283   -0.01964
 52 Pd   -0.01357   -0.00826    0.02569
 53 Au   -0.03793    0.01884    0.00498
 54 Pd   -0.03591   -0.01782   -0.04782
 55 Pd   -0.01857    0.01718   -0.12316
 56 Pd   -0.05208   -0.01119    0.06603
 57 Pd   -0.00836    0.01167    0.01312
 58 Pd    0.02495   -0.01529   -0.05923
 59 Pd    0.04832   -0.01073    0.10831
 60 Au   -0.00910   -0.02053    0.05866
 61 Pd    0.03451    0.01589   -0.02085
 62 Au    0.01209   -0.01638    0.11303
 63 Pd   -0.02204   -0.00787   -0.00047

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.680270    0.008093   10.016212    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110420    2.473801   10.024362    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.522903    0.028717    9.908203    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962073    2.484259   10.003978    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358450    3.289587   12.307704    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936285    0.839467   12.302942    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539939    3.260267   12.309425    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116457    0.830524   12.318506    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521556    1.659414   14.607514    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.924921    4.080112   14.609259    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372337    1.644615   14.638298    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.806461    4.076255   14.623155    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222649    4.890811   16.958382    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792970    2.444517   16.956760    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.346485    4.879984   17.088229    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936592    2.442088   16.934280    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550230    4.902325    9.990700    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958403    7.374017   10.011099    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.349375    4.916684   10.008685    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.752214    7.376519   10.000840    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.196825    8.191814   12.296558    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794721    5.733354   12.285956    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373115    8.209906   12.292651    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959043    5.728634   12.299190    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.356461    6.572464   14.620962    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784473    9.043673   14.612097    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232983    6.549292   14.620411    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.634751    9.019221   14.623698    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375182    0.026416   16.954073    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.652967    7.381173   17.074334    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547406    0.036911   16.953738    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.803028    7.374697   17.071595    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.396635    0.015784    9.990531    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.785394    2.452017    9.996603    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883911   -0.008082   10.001283    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304750    2.428191   10.010873    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701460    3.257163   12.321984    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304943    0.822093   12.325681    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238742    3.275336   12.290155    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.798941    0.824373   12.320722    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.239301    1.623320   14.633045    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.665290    4.082788   14.616306    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703908    1.646727   14.618566    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120938    4.080922   14.621341    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535945    4.908532   16.927402    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.146759    2.457788   16.926288    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.719936    4.888594   17.041379    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281797    2.468429   16.932527    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.204634    4.890053    9.895572    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.656072    7.369924    9.909110    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.719321    4.887935    9.998489    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.162911    7.383599    9.988811    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.563576    8.188581   12.320125    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.124843    5.724871   12.304924    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049470    8.189423   12.297649    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623794    5.719839   12.313038    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060420    6.539338   14.637403    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487636    9.001582   14.633034    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.523373    6.553187   14.625447    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947966    9.030833   14.614262    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.709134    0.027498   17.032920    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.934901    7.366493   16.961022    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.844107   -0.002416   17.040573    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132553    7.361608   16.938989    ( 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 19:04:24  -186.643029  -2.51
iter:   2 19:07:47  -187.781616  -2.53  -2.34
iter:   3 19:11:13  -186.648399  -2.84  -2.21
iter:   4 19:14:38  -185.840726  -3.75  -2.38
iter:   5 19:18:03  -185.825245  -4.46  -3.03
iter:   6 19:21:30  -185.820431c -4.37  -3.12
iter:   7 19:24:53  -185.814977c -4.85  -3.19
iter:   8 19:28:17  -185.811279c -4.89  -3.35
iter:   9 19:31:50  -185.812114c -5.50  -3.51
iter:  10 19:35:25  -185.811177c -5.55  -3.52
iter:  11 19:39:00  -185.811002c -5.72  -3.49
iter:  12 19:42:33  -185.810057c -5.90  -3.64
iter:  13 19:46:04  -185.809803c -5.93  -3.80
iter:  14 19:49:36  -185.809711c -6.33  -3.85
iter:  15 19:53:07  -185.809928c -6.54  -3.94
iter:  16 19:56:39  -185.809472c -6.56  -3.99
iter:  17 20:00:18  -185.809855c -6.58  -3.91
iter:  18 20:03:51  -185.809478c -6.64  -4.11c
iter:  19 20:07:24  -185.809469c -7.07  -4.23c
iter:  20 20:11:03  -185.809457c -7.07  -4.30c
iter:  21 20:14:36  -185.809567c -7.07  -4.40c
iter:  22 20:18:12  -185.809352c -7.32  -4.48c
iter:  23 20:21:48  -185.809555c -7.43c -4.41c

Converged after 23 iterations.

Dipole moment: (-36.598903, -5.650711, -0.040482) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -340.438109
Potential:      +66.294247
External:        +0.000000
XC:             +94.378372
Entropy (-ST):   -3.489252
Local:           -4.299440
--------------------------
Free energy:   -187.554182
Extrapolated:  -185.809555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44578    1.41478
  0   476     -0.43308    1.36084
  0   477     -0.41935    1.29974
  0   478     -0.39895    1.20432

  1   475     -0.38144    1.11912
  1   476     -0.35727    0.99882
  1   477     -0.33937    0.90955
  1   478     -0.33419    0.88395


Fermi level: -0.35751

No gap

Forces in eV/Ang:
  0 Pd    0.03440   -0.01510   -0.03219
  1 Pd    0.01634   -0.00990   -0.05522
  2 Au    0.01923   -0.01476   -0.07870
  3 Pd    0.00010   -0.01579   -0.03311
  4 Pd    0.00319   -0.01376    0.00085
  5 Pd    0.02951   -0.04484   -0.02280
  6 Pd    0.03101    0.05211    0.00422
  7 Pd   -0.00950   -0.06020   -0.00998
  8 Pd    0.04414   -0.03394   -0.04226
  9 Pd    0.02718    0.01744    0.01777
 10 Pd   -0.03184   -0.02523   -0.02839
 11 Au    0.05527    0.01274   -0.00298
 12 Pd   -0.00091    0.02549    0.00200
 13 Pd    0.00194    0.00457   -0.00622
 14 Au    0.01950    0.00962    0.02814
 15 Pd    0.02205    0.01686   -0.03127
 16 Pd   -0.01667    0.01067   -0.03239
 17 Pd    0.01376   -0.00639   -0.02613
 18 Pd    0.02638    0.00181   -0.03848
 19 Pd    0.02601   -0.00053   -0.05474
 20 Pd    0.01600   -0.00733    0.00544
 21 Pd    0.02962    0.01981    0.03253
 22 Pd    0.01694   -0.04687    0.09617
 23 Pd    0.03530    0.01914    0.03414
 24 Au    0.04220    0.00118    0.01546
 25 Pd    0.02699   -0.05581    0.02318
 26 Pd   -0.00726    0.03307   -0.00356
 27 Au   -0.01664   -0.02432   -0.04093
 28 Pd    0.01057   -0.01514   -0.00359
 29 Au   -0.02412   -0.00594    0.05052
 30 Pd   -0.02137   -0.05386   -0.01030
 31 Au    0.00881   -0.00223    0.03900
 32 Pd   -0.01406   -0.01184   -0.01269
 33 Pd    0.00792    0.00862   -0.01135
 34 Pd   -0.02227    0.01604    0.01709
 35 Pd   -0.02161    0.02872   -0.03604
 36 Pd   -0.02391   -0.00139    0.02407
 37 Pd   -0.00688   -0.00050    0.04124
 38 Pd   -0.01575    0.04357    0.02191
 39 Au   -0.01320   -0.02579   -0.00569
 40 Pd   -0.04342    0.06064    0.02354
 41 Pd   -0.07363    0.04195   -0.02180
 42 Pd    0.02111   -0.03202    0.00271
 43 Pd   -0.00645    0.03164    0.01447
 44 Pd    0.00830    0.01531   -0.02051
 45 Pd   -0.02490   -0.00487   -0.00588
 46 Au   -0.02110    0.01069    0.04066
 47 Pd   -0.00422   -0.01356    0.01647
 48 Au   -0.00621   -0.00139   -0.07388
 49 Au    0.01088    0.01089   -0.06534
 50 Pd   -0.02044    0.02307   -0.04313
 51 Pd   -0.02841   -0.00901   -0.01558
 52 Pd   -0.02548    0.02818    0.03433
 53 Au   -0.03978    0.04080    0.00655
 54 Pd   -0.01220   -0.01862    0.00033
 55 Pd   -0.04126    0.03845   -0.01506
 56 Pd   -0.05101    0.00078    0.00064
 57 Pd   -0.01240   -0.00655    0.02249
 58 Pd    0.02378    0.02378   -0.01928
 59 Pd    0.00820   -0.04551    0.07699
 60 Au    0.00519   -0.01981    0.04692
 61 Pd    0.01168   -0.00123    0.00484
 62 Au   -0.00608   -0.00636    0.03488
 63 Pd    0.00382    0.00669    0.00626

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682915    0.007866   10.013220    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111850    2.474294   10.020788    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.523869    0.029072    9.885846    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962167    2.484978    9.998664    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359317    3.289029   12.308031    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936350    0.833609   12.294193    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541677    3.266503   12.306943    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117556    0.822914   12.312498    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524951    1.655399   14.597705    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.929829    4.084894   14.611288    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368803    1.642184   14.633676    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.809344    4.081408   14.625934    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221976    4.892819   16.956951    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792640    2.444467   16.956292    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.347426    4.878997   17.105694    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936719    2.442967   16.927493    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548821    4.902359    9.984116    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959222    7.372942   10.007459    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.349823    4.917416   10.002692    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.752603    7.377265    9.992672    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.199056    8.192621   12.286458    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799982    5.733828   12.284448    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375305    8.206259   12.302464    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962330    5.730702   12.302321    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.364668    6.570299   14.632483    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784820    9.037933   14.620140    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231802    6.555419   14.627180    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.632586    9.013179   14.621688    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375330    0.026493   16.953410    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.652417    7.381886   17.095883    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545687    0.032306   16.950736    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.803311    7.372875   17.088598    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.396301    0.016511    9.987930    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.785399    2.452179    9.994829    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883547   -0.006356   10.004213    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.303943    2.427672   10.006984    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699788    3.256644   12.324748    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304684    0.822568   12.331881    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238235    3.281617   12.285750    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797516    0.822530   12.321623    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.236244    1.627008   14.638082    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.661833    4.088294   14.614799    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.706563    1.641316   14.621888    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117125    4.085687   14.622181    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536796    4.909320   16.920370    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.146275    2.457470   16.921420    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.718860    4.888031   17.058733    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281275    2.466777   16.930845    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.203669    4.888541    9.870602    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.658297    7.370334    9.889487    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717549    4.888417    9.993685    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.165679    7.383579    9.985543    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.562029    8.191624   12.324568    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.119580    5.728580   12.302614    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045685    8.186117   12.291692    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.616644    5.724121   12.301903    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052140    6.537242   14.643951    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487628    9.001161   14.637479    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.525132    6.554990   14.620310    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949114    9.029469   14.629708    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.708773    0.026376   17.047947    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.937024    7.366670   16.960796    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.843435   -0.003751   17.057481    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132121    7.360567   16.937950    ( 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 20:26:51  -186.256186  -2.74
iter:   2 20:30:16  -186.997473  -2.85  -2.48
iter:   3 20:33:40  -186.186379  -3.12  -2.32
iter:   4 20:37:03  -185.845101  -3.98  -2.54
iter:   5 20:40:26  -185.834270c -4.67  -3.12
iter:   6 20:43:48  -185.828822c -4.70  -3.24
iter:   7 20:47:09  -185.827789c -4.95  -3.34
iter:   8 20:50:35  -185.825823c -5.34  -3.49
iter:   9 20:53:59  -185.825633c -5.90  -3.60
iter:  10 20:57:28  -185.825185c -5.73  -3.67
iter:  11 21:00:59  -185.825780c -5.70  -3.82
iter:  12 21:04:29  -185.824798c -6.30  -3.94
iter:  13 21:08:01  -185.825477c -6.48  -3.90
iter:  14 21:11:32  -185.824987c -6.68  -4.00c
iter:  15 21:15:01  -185.824874c -6.53  -4.14c
iter:  16 21:18:30  -185.824734c -6.88  -4.31c
iter:  17 21:22:00  -185.824757c -7.26  -4.42c
iter:  18 21:25:35  -185.824545c -7.21  -4.49c
iter:  19 21:29:06  -185.824856c -7.33  -4.45c
iter:  20 21:32:36  -185.824727c -7.65c -4.48c

Converged after 20 iterations.

Dipole moment: (-36.030460, -5.951326, -0.041940) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -345.105447
Potential:      +70.152892
External:        +0.000000
XC:             +95.174940
Entropy (-ST):   -3.483459
Local:           -4.305384
--------------------------
Free energy:   -187.566457
Extrapolated:  -185.824727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44878    1.41415
  0   476     -0.43731    1.36551
  0   477     -0.42229    1.29875
  0   478     -0.40183    1.20297

  1   475     -0.38421    1.11718
  1   476     -0.35961    0.99476
  1   477     -0.34173    0.90563
  1   478     -0.33649    0.87971


Fermi level: -0.36066

No gap

Forces in eV/Ang:
  0 Pd    0.01639   -0.02718    0.00515
  1 Pd    0.00847   -0.01206   -0.03323
  2 Au    0.01860   -0.01497   -0.02606
  3 Pd    0.00105   -0.01518   -0.01363
  4 Pd   -0.00031   -0.00725   -0.01045
  5 Pd    0.01465   -0.01682   -0.02170
  6 Pd    0.02098    0.02536    0.01217
  7 Pd   -0.00761   -0.02798    0.00421
  8 Pd    0.02308   -0.00310   -0.02136
  9 Pd    0.00941   -0.00872    0.00417
 10 Pd   -0.01491   -0.01357   -0.01643
 11 Au    0.02384   -0.02808   -0.01928
 12 Pd    0.01305    0.01798    0.02397
 13 Pd   -0.00264    0.00092   -0.00789
 14 Au    0.01474    0.00483   -0.00511
 15 Pd    0.01560    0.00627   -0.02462
 16 Pd   -0.00821    0.02063    0.00548
 17 Pd    0.01752    0.00794    0.01928
 18 Pd    0.02633   -0.00024   -0.00126
 19 Pd    0.02593   -0.00547   -0.01646
 20 Pd    0.00140   -0.01020    0.01641
 21 Pd    0.00313    0.02489    0.00956
 22 Pd   -0.00274   -0.03978    0.04998
 23 Pd    0.03017    0.02255    0.00628
 24 Au    0.00179    0.00296   -0.01679
 25 Pd    0.02927   -0.02655   -0.00375
 26 Pd    0.00707    0.01736   -0.02956
 27 Au    0.00927   -0.00160   -0.03078
 28 Pd    0.00253   -0.02001   -0.01226
 29 Au   -0.01337   -0.00508   -0.00132
 30 Pd   -0.01097   -0.02618   -0.00737
 31 Au    0.00789    0.00314    0.02366
 32 Pd   -0.00881   -0.01777   -0.01740
 33 Pd    0.00550    0.00998    0.00049
 34 Pd   -0.01124    0.00616    0.02323
 35 Pd   -0.01366    0.03297   -0.00808
 36 Pd   -0.00847   -0.00577    0.00515
 37 Pd   -0.00304   -0.01057    0.03142
 38 Pd   -0.02111    0.01590    0.02038
 39 Au   -0.00001   -0.00774    0.00046
 40 Pd   -0.03498    0.03129    0.00493
 41 Pd   -0.04678    0.01902   -0.01083
 42 Pd    0.01593   -0.01045   -0.01269
 43 Pd    0.00946    0.00607    0.01132
 44 Pd    0.00017    0.01655    0.00111
 45 Pd   -0.01686   -0.00982   -0.00882
 46 Au   -0.01868    0.00731   -0.01540
 47 Pd   -0.00029   -0.00348    0.02110
 48 Au   -0.00880    0.01126   -0.00651
 49 Au    0.00057    0.00913   -0.02659
 50 Pd   -0.01868    0.01601   -0.02641
 51 Pd   -0.03787   -0.00390   -0.00598
 52 Pd   -0.00273    0.01994    0.01819
 53 Au   -0.02029    0.02076    0.01430
 54 Pd    0.00072   -0.01143    0.02021
 55 Pd   -0.02056    0.03045    0.00958
 56 Pd   -0.01637    0.00870   -0.01719
 57 Pd   -0.01639   -0.00212    0.01453
 58 Pd    0.01207    0.02351   -0.00111
 59 Pd   -0.00698   -0.02895    0.03120
 60 Au    0.01087   -0.01144    0.02228
 61 Pd   -0.00599   -0.01201    0.02922
 62 Au   -0.01091    0.00364   -0.00901
 63 Pd    0.00538    0.00482    0.00757

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685132    0.004691   10.013747    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113081    2.473064   10.016861    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.526213    0.027371    9.877589    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962273    2.483507    9.995893    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359896    3.288201   12.306911    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937368    0.830385   12.288577    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543797    3.270637   12.307322    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117592    0.818285   12.310684    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527866    1.654294   14.592867    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.932778    4.085448   14.612450    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366778    1.640317   14.630622    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.810937    4.079927   14.625072    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223271    4.895417   16.959208    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792107    2.444607   16.955191    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.349538    4.879444   17.108981    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.938241    2.443703   16.922861    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547660    4.904859    9.983544    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961288    7.373764   10.009373    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.352833    4.917598   10.001414    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.755870    7.376829    9.989297    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.199872    8.191975   12.284048    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801477    5.736419   12.284055    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375244    8.201167   12.309493    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.966151    5.733830   12.303282    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.367182    6.569159   14.635237    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787839    9.033736   14.622740    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232157    6.559073   14.626862    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633578    9.011148   14.618874    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375260    0.024053   16.951550    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.651156    7.381650   17.100822    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544310    0.028511   16.948760    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.803914    7.372470   17.095337    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395254    0.014734    9.985210    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.785972    2.453280    9.994693    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.882558   -0.005337   10.007841    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.302349    2.431040   10.005611    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699042    3.256093   12.325454    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304059    0.821338   12.336791    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235473    3.284599   12.285841    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797433    0.821765   12.322269    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.231776    1.630238   14.639998    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.656920    4.091654   14.614069    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708870    1.638763   14.621932    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116900    4.087502   14.623655    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536888    4.911288   16.918676    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.144478    2.456239   16.918733    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.716534    4.888764   17.060977    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281228    2.465958   16.932431    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.202556    4.889894    9.863754    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.658433    7.371263    9.881773    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714873    4.890209    9.990038    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.162443    7.383248    9.984205    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561683    8.194412   12.327327    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.116276    5.731278   12.303323    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044660    8.183985   12.291947    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.612739    5.728608   12.298763    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048380    6.537652   14.644646    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.485717    9.001177   14.640440    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.526732    6.557817   14.618881    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948509    9.026794   14.637794    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.709646    0.024727   17.053996    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.937147    7.365326   16.964122    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.842396   -0.003528   17.060656    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132214    7.360607   16.938392    ( 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 21:37:34  -185.991580  -3.21
iter:   2 21:40:59  -185.969421  -3.35  -2.72
iter:   3 21:44:23  -185.966675c -3.85  -2.83
iter:   4 21:47:48  -185.835894c -4.39  -2.71
iter:   5 21:51:13  -185.832658c -5.21  -3.38
iter:   6 21:54:37  -185.830985c -5.22  -3.51
iter:   7 21:58:02  -185.830363c -5.55  -3.65
iter:   8 22:01:25  -185.830282c -5.84  -3.76
iter:   9 22:04:50  -185.829906c -6.30  -3.86
iter:  10 22:08:23  -185.831738c -6.10  -3.89
iter:  11 22:11:58  -185.830053c -6.25  -3.78
iter:  12 22:15:19  -185.830045c -6.64  -4.09c
iter:  13 22:18:44  -185.830103c -6.97  -4.19c
iter:  14 22:22:11  -185.830105c -7.18  -4.23c
iter:  15 22:25:40  -185.829914c -7.20  -4.29c
iter:  16 22:29:10  -185.830288c -7.10  -4.33c
iter:  17 22:32:37  -185.829955c -7.32  -4.25c
iter:  18 22:36:07  -185.829956c -7.45c -4.50c

Converged after 18 iterations.

Dipole moment: (-35.217089, -5.565978, -0.041249) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -346.734618
Potential:      +71.528045
External:        +0.000000
XC:             +95.428713
Entropy (-ST):   -3.480823
Local:           -4.311684
--------------------------
Free energy:   -187.570367
Extrapolated:  -185.829956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44948    1.41242
  0   476     -0.43911    1.36850
  0   477     -0.42328    1.29821
  0   478     -0.40304    1.20344

  1   475     -0.38500    1.11565
  1   476     -0.36056    0.99395
  1   477     -0.34233    0.90312
  1   478     -0.33741    0.87878


Fermi level: -0.36177

No gap

Forces in eV/Ang:
  0 Pd    0.00077   -0.01180    0.02416
  1 Pd    0.00160   -0.00876   -0.00244
  2 Au   -0.00101   -0.00279   -0.00345
  3 Pd   -0.00535    0.00160   -0.00209
  4 Pd   -0.01211    0.00081   -0.01774
  5 Pd    0.00043    0.00183   -0.02228
  6 Pd    0.00418    0.00941   -0.00549
  7 Pd   -0.00473   -0.00075   -0.00449
  8 Pd    0.00457    0.00277   -0.01088
  9 Pd   -0.00340   -0.00259   -0.00747
 10 Pd   -0.01087   -0.00793   -0.00979
 11 Au    0.00237   -0.00177   -0.00658
 12 Pd    0.00192    0.00587    0.01499
 13 Pd   -0.00610   -0.00017   -0.00056
 14 Au    0.00831   -0.00081   -0.01581
 15 Pd    0.00208   -0.00158   -0.01297
 16 Pd    0.00183    0.01558    0.02420
 17 Pd    0.00459    0.01129    0.02203
 18 Pd    0.00426   -0.00229    0.00592
 19 Pd    0.01214    0.00166   -0.00470
 20 Pd   -0.00352    0.00487    0.00083
 21 Pd   -0.00617    0.00629    0.00234
 22 Pd   -0.00448   -0.00176    0.01293
 23 Pd   -0.00095   -0.00068   -0.00443
 24 Au   -0.00578   -0.00690    0.00459
 25 Pd    0.01038   -0.00023   -0.00579
 26 Pd   -0.00508   -0.00892   -0.01526
 27 Au    0.00390    0.01846   -0.01269
 28 Pd   -0.00809   -0.01149   -0.00651
 29 Au   -0.00189    0.00239   -0.01254
 30 Pd    0.00396   -0.00055   -0.00997
 31 Au    0.00095   -0.00153    0.01293
 32 Pd    0.00802   -0.01136   -0.01091
 33 Pd    0.00596    0.00283    0.00101
 34 Pd    0.00410    0.00105    0.01787
 35 Pd   -0.00118    0.01220    0.01418
 36 Pd   -0.00088   -0.00523   -0.00718
 37 Pd    0.00816   -0.00194    0.01343
 38 Pd    0.00132    0.00174    0.00054
 39 Au   -0.00310   -0.00554   -0.00901
 40 Pd    0.00356   -0.00179    0.00127
 41 Pd   -0.01043   -0.00596   -0.00887
 42 Pd   -0.00280   -0.00036   -0.01119
 43 Pd    0.00750   -0.00208   -0.00086
 44 Pd   -0.00475    0.00171    0.00597
 45 Pd   -0.00357   -0.00511   -0.01151
 46 Au    0.00078   -0.00042   -0.02984
 47 Pd    0.00333   -0.00553    0.00754
 48 Au   -0.00068    0.00590    0.01200
 49 Au   -0.00005    0.00179   -0.01097
 50 Pd   -0.00823    0.00290   -0.00474
 51 Pd   -0.01630    0.00087   -0.00052
 52 Pd   -0.00164    0.00714    0.00489
 53 Au    0.00448   -0.00643    0.00460
 54 Pd    0.00917    0.00586   -0.00014
 55 Pd   -0.00152    0.00121    0.00302
 56 Pd    0.01088   -0.00003   -0.01003
 57 Pd   -0.00167   -0.00018    0.00271
 58 Pd    0.00191    0.00568    0.00733
 59 Pd   -0.00318   -0.00118    0.01435
 60 Au    0.00045   -0.00161    0.00490
 61 Pd   -0.00487   -0.00997    0.02826
 62 Au   -0.00052    0.00849   -0.01581
 63 Pd   -0.00222   -0.00180    0.00704

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.646    57.645   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    342.943   342.943   1.1% |
Hamiltonian:                                36.589     0.140   0.0% |
 Atomic:                                     5.853     3.552   0.0% |
  XC Correction:                             2.301     2.301   0.0% |
 Calculate atomic Hamiltonians:             22.711    22.711   0.1% |
 Communicate:                                0.123     0.123   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.094     0.094   0.0% |
 XC 3D grid:                                 7.667     7.667   0.0% |
LCAO initialization:                       259.955     0.423   0.0% |
 LCAO eigensolver:                          11.089     0.004   0.0% |
  Calculate projections:                     0.210     0.210   0.0% |
  DenseAtomicCorrection:                     0.151     0.151   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           1.365     1.365   0.0% |
  Potential matrix:                          9.281     9.281   0.0% |
  Sum over cells:                            0.062     0.062   0.0% |
 LCAO to grid:                             245.618   245.618   0.8% |
 Set positions (LCAO WFS):                   2.825     0.703   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.496     1.496   0.0% |
  ST tci:                                    0.510     0.510   0.0% |
  mktci:                                     0.112     0.112   0.0% |
PWDescriptor:                                0.728     0.728   0.0% |
Redistribute:                                0.079     0.079   0.0% |
SCF-cycle:                               31354.870   483.730   1.5% ||
 Davidson:                               28090.097  6366.473  19.8% |-------|
  Apply H:                                1955.890  1922.635   6.0% |-|
   HMM T:                                   33.255    33.255   0.1% |
  Subspace diag:                          4433.136     0.052   0.0% |
   calc_h_matrix:                         2846.892   922.447   2.9% ||
    Apply H:                              1924.445  1889.326   5.9% |-|
     HMM T:                                 35.119    35.119   0.1% |
   diagonalize:                             82.928    82.928   0.3% |
   rotate_psi:                            1503.264  1503.264   4.7% |-|
  calc. matrices:                         9798.473  5954.450  18.5% |------|
   Apply H:                               3844.023  3778.360  11.7% |----|
    HMM T:                                  65.663    65.663   0.2% |
  diagonalize:                            2589.537  2589.537   8.0% |--|
  rotate_psi:                             2946.588  2946.588   9.2% |---|
 Density:                                 1757.575     0.011   0.0% |
  Atomic density matrices:                   3.973     3.973   0.0% |
  Mix:                                     716.458   716.458   2.2% ||
  Multipole moments:                         0.260     0.260   0.0% |
  Pseudo density:                         1036.873  1036.864   3.2% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              915.517     3.798   0.0% |
  Atomic:                                  123.813    60.967   0.2% |
   XC Correction:                           62.846    62.846   0.2% |
  Calculate atomic Hamiltonians:           589.183   589.183   1.8% ||
  Communicate:                               1.365     1.365   0.0% |
  Poisson:                                   2.466     2.466   0.0% |
  XC 3D grid:                              194.893   194.893   0.6% |
 Orthonormalize:                           107.950     0.003   0.0% |
  calc_s_matrix:                            17.774    17.774   0.1% |
  inverse-cholesky:                          1.421     1.421   0.0% |
  projections:                              59.404    59.404   0.2% |
  rotate_psi_s:                             29.347    29.347   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     116.540   116.540   0.4% |
-------------------------------------------------------------------
Total:                                             32169.353 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 22:37:05 2023
