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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 13:26:55 2023
Arch:   x86_64
Pid:    9430
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.53 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     Au               
                 Pd     Au    PAu    PPd    Pd     Pd       
                                                            
            Pd     Pd    PAu    PAu    Au     Pd            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Au     Au     Pd     Pd           
               Pd    PPd    PAu    APd    Pd                
                                                            
                Pd    APd    PPd    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 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 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 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 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 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 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 Pd     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 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     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 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 13:35:19  -240.964477
iter:   2 13:38:27  -223.542576  -1.30  -1.20
iter:   3 13:41:25  -214.859547  -1.37  -1.27
iter:   4 13:44:07  -238.218406  -0.78  -1.33
iter:   5 13:46:45  -201.065605  -1.04  -1.38
iter:   6 13:49:23  -191.398612  -1.90  -1.75
iter:   7 13:52:02  -187.994919  -2.20  -1.81
iter:   8 13:54:41  -186.741308  -2.25  -1.88
iter:   9 13:57:18  -186.252459  -2.25  -1.98
iter:  10 13:59:57  -186.807695  -2.82  -2.10
iter:  11 14:02:38  -186.210643  -3.07  -2.11
iter:  12 14:05:21  -185.744785  -3.03  -2.18
iter:  13 14:08:06  -185.699075  -3.15  -2.34
iter:  14 14:10:49  -185.574419c -3.34  -2.48
iter:  15 14:13:36  -185.559000c -3.93  -2.62
iter:  16 14:16:23  -185.622341c -3.97  -2.70
iter:  17 14:19:09  -185.550194c -3.96  -2.66
iter:  18 14:21:57  -185.504355c -3.99  -2.79
iter:  19 14:24:43  -185.495050c -4.23  -3.03
iter:  20 14:27:29  -185.492788c -4.99  -3.13
iter:  21 14:30:14  -185.490271c -5.16  -3.19
iter:  22 14:32:58  -185.499321c -4.89  -3.25
iter:  23 14:35:44  -185.490741c -5.01  -3.17
iter:  24 14:38:26  -185.487945c -5.45  -3.29
iter:  25 14:41:12  -185.487557c -6.02  -3.39
iter:  26 14:44:00  -185.488129c -5.59  -3.43
iter:  27 14:46:49  -185.487182c -5.67  -3.53
iter:  28 14:49:40  -185.487785c -6.10  -3.61
iter:  29 14:52:30  -185.487269c -6.25  -3.63
iter:  30 14:55:20  -185.487259c -6.45  -3.67
iter:  31 14:58:12  -185.487054c -6.44  -3.77
iter:  32 15:01:02  -185.487149c -6.48  -3.88
iter:  33 15:03:52  -185.486935c -6.69  -3.94
iter:  34 15:06:42  -185.487200c -6.81  -3.97
iter:  35 15:09:33  -185.486874c -6.72  -3.97
iter:  36 15:12:24  -185.486896c -6.88  -4.00c
iter:  37 15:15:16  -185.486712c -6.85  -4.12c
iter:  38 15:18:05  -185.486709c -7.52c -4.22c

Converged after 38 iterations.

Dipole moment: (-31.941084, 0.171461, -0.008703) |e|*Ang

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

Kinetic:       -318.045010
Potential:      +44.067216
External:        +0.000000
XC:             +94.702368
Entropy (-ST):   -3.569894
Local:           -4.426336
--------------------------
Free energy:   -187.271656
Extrapolated:  -185.486709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46139    1.48396
  0   478     -0.45101    1.44324
  0   479     -0.43401    1.37242
  0   480     -0.42624    1.33850

  1   477     -0.38946    1.16690
  1   478     -0.37063    1.07419
  1   479     -0.36312    1.03678
  1   480     -0.35073    0.97485


Fermi level: -0.35576

No gap

Forces in eV/Ang:
  0 Pd    0.02251    0.09790   -0.10962
  1 Pd   -0.07799    0.12963    0.09782
  2 Au    0.01740   -0.00043   -0.43765
  3 Pd    0.07013    0.12081    0.09400
  4 Pd   -0.09735   -0.05333   -0.10936
  5 Pd    0.01870    0.02602    0.04529
  6 Pd   -0.02781    0.04395    0.05507
  7 Pd   -0.03917    0.21084    0.20424
  8 Pd   -0.29735   -0.07758   -0.23841
  9 Pd   -0.15560    0.14712   -0.53110
 10 Au   -0.00371   -0.22945   -0.45006
 11 Pd    0.15119   -0.03253   -0.23360
 12 Pd    0.10849   -0.09131    0.09995
 13 Au    0.41727   -0.09927    0.64810
 14 Au    0.17989    0.35437    0.50698
 15 Au   -0.32920   -0.28388    0.67769
 16 Pd    0.07442   -0.14220    0.07888
 17 Pd    0.17980   -0.18888   -0.23265
 18 Pd   -0.09874   -0.05158   -0.02274
 19 Pd    0.01318   -0.05246   -0.17851
 20 Pd    0.23427    0.11992    0.04294
 21 Au   -0.00099   -0.26524   -0.21684
 22 Au    0.10238    0.17387    0.00996
 23 Pd   -0.14181   -0.32967    0.05047
 24 Pd   -0.21517    0.08021    0.08917
 25 Pd   -0.05445    0.23861    0.09308
 26 Au    0.00179   -0.01266   -0.01847
 27 Pd    0.02268    0.09281   -0.21739
 28 Pd    0.04121   -0.18628    0.10995
 29 Au    0.12433    0.07612    0.58164
 30 Pd   -0.12628    0.02962   -0.02830
 31 Pd   -0.14893    0.13972    0.06777
 32 Pd   -0.09445    0.12162   -0.00096
 33 Pd   -0.06112    0.08124    0.08830
 34 Au    0.09113    0.31109   -0.64313
 35 Pd    0.07309    0.10704    0.08697
 36 Pd   -0.00505   -0.00425    0.06156
 37 Pd    0.12283    0.37119    0.18519
 38 Pd    0.11507   -0.11932    0.03328
 39 Pd   -0.09767    0.21162    0.09182
 40 Pd    0.28730   -0.02095   -0.19747
 41 Pd    0.12913   -0.19145   -0.10840
 42 Pd   -0.00208    0.02713   -0.01656
 43 Pd   -0.14144   -0.06545   -0.23674
 44 Au   -0.29485    0.15868    0.44336
 45 Pd   -0.19156   -0.11605   -0.06663
 46 Pd   -0.03433   -0.12670   -0.06512
 47 Pd    0.12669    0.01795   -0.10123
 48 Pd    0.09585   -0.03266   -0.00556
 49 Pd   -0.03325   -0.10893    0.04972
 50 Pd   -0.05634   -0.10812    0.09104
 51 Au   -0.21283   -0.24391   -0.64155
 52 Au   -0.06128   -0.10163    0.44140
 53 Pd   -0.09913   -0.27847    0.19903
 54 Pd   -0.23898    0.00816    0.23512
 55 Pd    0.23176   -0.07334   -0.06503
 56 Pd    0.23754   -0.04632   -0.23703
 57 Pd    0.02793   -0.12427    0.03517
 58 Pd   -0.04433    0.03130   -0.05683
 59 Pd    0.01200    0.10315    0.25016
 60 Pd    0.02347    0.01023   -0.13349
 61 Pd   -0.00505    0.23184   -0.06700
 62 Pd    0.05846   -0.13264   -0.09407
 63 Pd    0.06376    0.11748   -0.07555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704523    0.009790    9.989038    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113237    2.470335   10.009782    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541541   -0.000043    9.956235    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965578    2.469453   10.009400    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367594    3.271163   12.305897    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960435    0.821726   12.321361    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537020    3.280891   12.322339    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117119    0.840208   12.337257    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.510065    1.630490   14.609824    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943005    4.110332   14.580555    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.376958    1.615303   14.588659    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811212    4.092367   14.610305    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225707    4.905613   16.960493    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.837820    2.447445   17.015308    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.395319    4.950181   17.001196    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.925645    2.428984   17.018267    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547243    4.900524   10.007888    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976545    7.353228    9.976735    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367456    4.909586    9.997726    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797412    7.366870    9.982149    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.238285    8.203232   12.321127    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.795995    5.707344   12.295148    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.387567    8.208627   12.317828    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944384    5.700902   12.321879    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.355812    6.561013   14.642582    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790649    9.034225   14.642973    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.215037    6.551726   14.631818    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635890    9.019645   14.611926    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381451   -0.018628   16.961492    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.646056    7.379728   17.008662    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527172    0.002962   16.947668    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781201    7.386088   16.957275    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367885    0.012162    9.999904    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789982    2.465496   10.008830    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873856    0.031109    9.935687    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290816    2.468076   10.008697    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701767    3.276071   12.322989    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295790    0.856243   12.335351    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.226366    3.264564   12.320160    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786327    0.840286   12.326015    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.243588    1.636153   14.613918    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646536    4.076475   14.622826    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702064    1.640961   14.632009    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.106892    4.089075   14.609991    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.510316    4.930612   16.994834    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101880    2.445767   16.943835    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698839    4.902074   16.943986    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.296177    2.459167   16.940375    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224443    4.911478    9.999444    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630298    7.361223   10.004972    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.696638    4.903932   10.009104    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.099753    7.347725    9.935845    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.533673    8.181078   12.360972    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111123    5.706021   12.336735    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.028489    8.192056   12.340344    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.656798    5.726534   12.310330    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.076141    6.548360   14.609962    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473945    8.997938   14.637182    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535367    6.556122   14.627982    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959765    9.020679   14.658681    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704619    0.001023   16.937149    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958060    7.395300   16.943798    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870589   -0.013264   16.941091    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127412    7.383865   16.942943    ( 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 15:22:38  -195.420949  -1.44
iter:   2 15:25:27  -197.092546  -1.57  -1.85
iter:   3 15:28:18  -194.751031  -1.93  -1.83
iter:   4 15:31:09  -187.298297  -2.39  -1.87
iter:   5 15:34:00  -186.314055  -2.97  -2.24
iter:   6 15:36:49  -186.083148  -3.23  -2.44
iter:   7 15:39:40  -185.928162c -3.29  -2.52
iter:   8 15:42:34  -185.874205c -3.89  -2.69
iter:   9 15:45:24  -185.849338c -3.71  -2.81
iter:  10 15:48:16  -185.841597c -4.22  -2.96
iter:  11 15:51:08  -185.837560c -4.78  -3.05
iter:  12 15:53:57  -185.838779c -4.95  -3.12
iter:  13 15:56:50  -185.845540c -4.81  -3.12
iter:  14 15:59:40  -185.832663c -4.91  -3.11
iter:  15 16:02:31  -185.832791c -5.25  -3.33
iter:  16 16:05:21  -185.832980c -5.53  -3.40
iter:  17 16:08:11  -185.832326c -5.56  -3.46
iter:  18 16:10:59  -185.832957c -5.60  -3.54
iter:  19 16:13:51  -185.833950c -5.62  -3.51
iter:  20 16:16:40  -185.831456c -5.93  -3.51
iter:  21 16:19:33  -185.831319c -5.96  -3.71
iter:  22 16:22:24  -185.831506c -6.06  -3.79
iter:  23 16:25:14  -185.831095c -6.10  -3.81
iter:  24 16:28:03  -185.831126c -6.13  -3.95
iter:  25 16:30:55  -185.831456c -6.59  -3.97
iter:  26 16:33:48  -185.831043c -6.93  -3.97
iter:  27 16:36:40  -185.831129c -6.93  -4.11c
iter:  28 16:39:34  -185.831247c -7.12  -4.17c
iter:  29 16:42:25  -185.831190c -7.13  -4.20c
iter:  30 16:46:06  -185.831232c -7.46c -4.29c

Converged after 30 iterations.

Dipole moment: (-36.178923, 0.717665, -0.015532) |e|*Ang

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

Kinetic:       -332.240882
Potential:      +55.623947
External:        +0.000000
XC:             +96.979676
Entropy (-ST):   -3.578205
Local:           -4.404871
--------------------------
Free energy:   -187.620335
Extrapolated:  -185.831232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46741    1.47583
  0   478     -0.45784    1.43799
  0   479     -0.44067    1.36608
  0   480     -0.43090    1.32304

  1   477     -0.39646    1.16144
  1   478     -0.37842    1.07251
  1   479     -0.37233    1.04220
  1   480     -0.35972    0.97914


Fermi level: -0.36389

No gap

Forces in eV/Ang:
  0 Pd    0.02104    0.06774    0.00637
  1 Pd   -0.00800    0.05011    0.10819
  2 Au   -0.03566    0.03798   -0.17927
  3 Pd   -0.01245    0.03244    0.06666
  4 Pd   -0.03086   -0.03029   -0.08981
  5 Pd   -0.13629    0.01720   -0.18708
  6 Pd   -0.06404   -0.08106   -0.04583
  7 Pd    0.03985    0.06882   -0.07544
  8 Pd   -0.01707    0.07391    0.02235
  9 Pd   -0.03941   -0.06350    0.15792
 10 Au   -0.00242    0.13745    0.34197
 11 Pd   -0.02395   -0.11938    0.09000
 12 Pd    0.08534    0.00450   -0.01591
 13 Au   -0.02543   -0.05239    0.15735
 14 Au   -0.03738   -0.08019    0.14405
 15 Au    0.03759    0.02432    0.11732
 16 Pd   -0.00720   -0.05450    0.06386
 17 Pd   -0.01501   -0.04062    0.02072
 18 Pd   -0.03978   -0.02089   -0.06438
 19 Pd    0.02429   -0.02125   -0.05477
 20 Pd   -0.01850    0.04708   -0.05050
 21 Au    0.00851    0.03109   -0.07402
 22 Au    0.02179    0.00746   -0.03531
 23 Pd   -0.02885    0.02182   -0.07698
 24 Pd   -0.04799    0.01727   -0.01469
 25 Pd   -0.01212    0.02143    0.01363
 26 Au    0.05795    0.03734    0.08432
 27 Pd   -0.04075   -0.06403    0.10469
 28 Pd    0.02476    0.01932   -0.02164
 29 Au    0.01687   -0.00918    0.19648
 30 Pd   -0.04648   -0.04314   -0.06286
 31 Pd    0.01360    0.11487   -0.00211
 32 Pd    0.00658    0.01609    0.07526
 33 Pd   -0.01626    0.08543    0.06791
 34 Au    0.01362   -0.03850   -0.14448
 35 Pd    0.04488    0.08334    0.05657
 36 Pd    0.01485   -0.00465    0.00326
 37 Pd   -0.00648    0.00945   -0.04905
 38 Pd    0.05902   -0.00902   -0.03236
 39 Pd    0.12735   -0.06105   -0.16626
 40 Pd    0.01432   -0.00718    0.04761
 41 Pd    0.04261   -0.01154   -0.05085
 42 Pd   -0.00214    0.02147    0.02781
 43 Pd    0.00063   -0.05240    0.03930
 44 Au   -0.00523   -0.01152    0.11868
 45 Pd   -0.10658   -0.03059   -0.09300
 46 Pd   -0.04912   -0.02839   -0.11477
 47 Pd    0.09594   -0.02638   -0.07369
 48 Pd    0.05879   -0.04068   -0.02155
 49 Pd   -0.03956   -0.04836    0.05121
 50 Pd   -0.00889   -0.08116    0.04511
 51 Au    0.02970   -0.00230   -0.15549
 52 Au   -0.05173    0.06404   -0.26504
 53 Pd   -0.00941   -0.03308   -0.09233
 54 Pd    0.07110   -0.01016   -0.06226
 55 Pd    0.03249   -0.06087    0.01083
 56 Pd   -0.02003   -0.01983    0.05084
 57 Pd   -0.00365    0.01346    0.06942
 58 Pd   -0.00064   -0.09768    0.13152
 59 Pd    0.04427    0.07522    0.04919
 60 Pd   -0.00088    0.04143   -0.03128
 61 Pd   -0.04072    0.09453   -0.00982
 62 Pd    0.01941   -0.02236   -0.05065
 63 Pd    0.01433    0.04402   -0.05668

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707074    0.018379    9.988093    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111243    2.477532   10.022637    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.538036    0.003957    9.930870    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965300    2.474656   10.017818    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362903    3.267182   12.294811    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946335    0.823923   12.302297    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529855    3.272990   12.318317    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120745    0.850578   12.332313    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.503878    1.637141   14.608665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.936552    4.105805   14.589377    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.376649    1.626416   14.618090    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810916    4.079294   14.616352    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236309    4.904741   16.960290    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.841293    2.440455   17.041466    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.394030    4.946950   17.023869    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.924753    2.427362   17.040640    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547581    4.892677   10.015788    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977614    7.346158    9.975488    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.361803    4.906621    9.990600    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800169    7.363855    9.973739    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.239790    8.209967   12.316434    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796878    5.706710   12.284142    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.391376    8.211979   12.314250    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.939248    5.698339   12.314504    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.347576    6.564017   14.642347    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788567    9.040006   14.645784    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.221176    6.555477   14.640440    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631927    9.014261   14.619762    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384670   -0.019339   16.960832    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.649669    7.379882   17.037967    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.520406   -0.001152   16.940620    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780438    7.400266   16.958052    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367186    0.015653   10.007828    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787366    2.475706   10.017295    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.876637    0.031637    9.910960    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296628    2.478445   10.015947    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703259    3.275518   12.324240    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296920    0.862716   12.332910    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.234289    3.261852   12.317237    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.798318    0.836968   12.309833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.249337    1.635088   14.616027    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652936    4.072434   14.615863    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701808    1.643626   14.634698    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104872    4.082582   14.610644    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.505414    4.931738   17.013893    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.087813    2.440829   16.933043    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693152    4.897210   16.930919    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308165    2.456649   16.931108    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.232058    4.906706    9.997088    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625634    7.354515   10.011107    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.694869    4.893777   10.015205    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.099746    7.343884    9.909979    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.527313    8.186333   12.339528    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108669    5.698424   12.329933    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.032463    8.191105   12.337246    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.663644    5.719031   12.310513    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.077533    6.545585   14.611828    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473972    8.997524   14.645022    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534645    6.546282   14.641016    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964611    9.030134   14.667560    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704872    0.005544   16.931880    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953691    7.408691   16.941774    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873499   -0.017580   16.934361    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129864    7.390240   16.935850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:50:16  -188.198672  -2.21
iter:   2 16:53:08  -192.549340  -2.06  -2.16
iter:   3 16:56:01  -187.609610  -2.41  -1.96
iter:   4 16:58:56  -186.103922  -3.21  -2.24
iter:   5 17:01:49  -185.931622  -3.83  -2.69
iter:   6 17:04:41  -185.907037c -4.15  -2.97
iter:   7 17:07:34  -185.900430c -4.71  -3.06
iter:   8 17:10:27  -185.895232c -4.45  -3.16
iter:   9 17:13:20  -185.900154c -4.83  -3.25
iter:  10 17:16:15  -185.890308c -5.04  -3.22
iter:  11 17:19:07  -185.890084c -5.56  -3.48
iter:  12 17:21:58  -185.889905c -5.79  -3.55
iter:  13 17:24:50  -185.889870c -5.47  -3.61
iter:  14 17:27:39  -185.889818c -5.90  -3.75
iter:  15 17:30:31  -185.890954c -6.11  -3.78
iter:  16 17:33:21  -185.889653c -6.28  -3.75
iter:  17 17:36:14  -185.889617c -6.28  -3.91
iter:  18 17:39:03  -185.889526c -6.25  -4.09c
iter:  19 17:41:54  -185.889430c -6.62  -4.16c
iter:  20 17:44:46  -185.889371c -6.98  -4.33c
iter:  21 17:47:38  -185.889579c -6.94  -4.36c
iter:  22 17:50:31  -185.889330c -7.37  -4.31c
iter:  23 17:53:22  -185.889361c -7.28  -4.47c
iter:  24 17:56:08  -185.889347c -7.59c -4.58c

Converged after 24 iterations.

Dipole moment: (-36.238166, 0.538874, -0.017069) |e|*Ang

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

Kinetic:       -334.367239
Potential:      +57.253564
External:        +0.000000
XC:             +97.504014
Entropy (-ST):   -3.578918
Local:           -4.490227
--------------------------
Free energy:   -187.678806
Extrapolated:  -185.889347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47324    1.48174
  0   478     -0.46136    1.43484
  0   479     -0.44325    1.35858
  0   480     -0.43251    1.31091

  1   477     -0.39984    1.15691
  1   478     -0.38321    1.07495
  1   479     -0.37683    1.04313
  1   480     -0.36437    0.98090


Fermi level: -0.36819

No gap

Forces in eV/Ang:
  0 Pd    0.00036    0.02295    0.00980
  1 Pd    0.00914    0.00260    0.00722
  2 Au   -0.02918    0.00824   -0.13170
  3 Pd   -0.03128   -0.00570   -0.03525
  4 Pd   -0.00144   -0.03263    0.08698
  5 Pd    0.00132   -0.00768    0.02353
  6 Pd   -0.00100   -0.00489    0.03139
  7 Pd    0.00083   -0.04256   -0.07039
  8 Pd    0.09088    0.02941    0.05149
  9 Pd    0.00369   -0.04411    0.16397
 10 Au   -0.01977    0.01964    0.06085
 11 Pd   -0.02916   -0.00216    0.08046
 12 Pd    0.00155   -0.00009   -0.02825
 13 Au   -0.00326    0.00051    0.10596
 14 Au   -0.01235   -0.03311    0.04367
 15 Au   -0.00398    0.03556    0.07758
 16 Pd   -0.02702   -0.00145   -0.00224
 17 Pd   -0.02034    0.01077    0.01620
 18 Pd    0.00059    0.01515   -0.07976
 19 Pd    0.00308   -0.00124   -0.03631
 20 Pd   -0.03858    0.00704   -0.03300
 21 Au    0.01801    0.02869    0.05246
 22 Au   -0.02168   -0.00032   -0.02052
 23 Pd   -0.00373    0.05347    0.00995
 24 Pd    0.03317   -0.05411   -0.01430
 25 Pd    0.00655   -0.02420   -0.07450
 26 Au   -0.01825   -0.01493    0.02144
 27 Pd    0.00692    0.00393    0.05151
 28 Pd   -0.01121    0.03144    0.02296
 29 Au    0.00520   -0.01323    0.11721
 30 Pd    0.01754   -0.00077   -0.02403
 31 Pd    0.00433    0.00643   -0.00754
 32 Pd    0.01982   -0.01930    0.02290
 33 Pd    0.02478    0.03453   -0.00204
 34 Au    0.01923   -0.02628   -0.09947
 35 Pd    0.00243    0.00009   -0.00742
 36 Pd    0.01487   -0.01470    0.03162
 37 Pd   -0.00412   -0.08964   -0.06866
 38 Pd   -0.02393    0.03218    0.01861
 39 Pd    0.01086   -0.02551    0.00928
 40 Pd   -0.08096    0.00070    0.04362
 41 Pd   -0.03862    0.03534   -0.03928
 42 Pd    0.00421   -0.01496   -0.06448
 43 Pd    0.05397    0.01100    0.04646
 44 Au    0.01714   -0.04140    0.08085
 45 Pd    0.02234    0.01017   -0.01518
 46 Pd   -0.00761    0.02127   -0.05804
 47 Pd   -0.01391   -0.01698   -0.01016
 48 Pd    0.01224   -0.01116   -0.04070
 49 Pd   -0.00792   -0.01353    0.03151
 50 Pd    0.02084    0.00173   -0.02156
 51 Au    0.01866    0.00332   -0.08981
 52 Au    0.01012    0.00120   -0.11219
 53 Pd    0.03612    0.06178   -0.05978
 54 Pd    0.06413   -0.00708   -0.04886
 55 Pd   -0.04359    0.01111    0.04920
 56 Pd   -0.03931    0.01294    0.05065
 57 Pd    0.00512    0.03852   -0.07091
 58 Pd    0.00353   -0.02566   -0.01840
 59 Pd   -0.01210   -0.00926   -0.13254
 60 Pd   -0.00611    0.02520    0.04747
 61 Pd    0.00588   -0.00986    0.02980
 62 Pd   -0.00478    0.03857    0.01802
 63 Pd   -0.02001   -0.00852    0.00822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708029    0.024363    9.988515    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111389    2.480712   10.028046    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.533410    0.006240    9.904685    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961674    2.476142   10.016578    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360805    3.261669   12.301493    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942091    0.823794   12.299319    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.527330    3.270067   12.321138    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121828    0.849573   12.322984    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.511774    1.642532   14.613577    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.934268    4.099589   14.610007    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.374103    1.631360   14.632961    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807902    4.074725   14.627141    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.240351    4.904050   16.957191    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.843831    2.437856   17.065663    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.392893    4.943409   17.038680    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.922534    2.429969   17.060273    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544694    4.889377   10.018373    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976244    7.344401    9.976061    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.359642    4.907314    9.978427    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801483    7.362513    9.965814    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.236555    8.213503   12.311072    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.799369    5.708870   12.286135    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.390373    8.213770   12.310633    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.936532    5.702649   12.313601    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.348086    6.558675   14.640907    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788471    9.039919   14.637929    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.220894    6.554780   14.645738    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631616    9.013438   14.627633    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384497   -0.016518   16.963927    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.652005    7.378639   17.064258    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.519854   -0.002426   16.935298    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780073    7.406182   16.957670    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368985    0.014927   10.013160    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789310    2.483558   10.020127    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.880287    0.029941    9.888037    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299097    2.482226   10.017725    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705540    3.273516   12.328796    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.297311    0.855387   12.324507    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.234375    3.264421   12.318741    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.803041    0.833707   12.306226    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.242476    1.634743   14.621193    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650792    4.074651   14.608342    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702234    1.642754   14.627555    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110241    4.081580   14.615523    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.504666    4.927704   17.031845    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.085240    2.439997   16.927448    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690255    4.897720   16.919339    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.310828    2.453839   16.926465    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.236407    4.903672    9.991312    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623030    7.350238   10.017151    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.696621    4.890283   10.014896    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.101103    7.341998    9.887889    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.526263    8.187706   12.320851    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111893    5.702377   12.321293    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040562    8.189968   12.331286    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.661483    5.717687   12.316333    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.074186    6.546089   14.617606    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474733    9.001582   14.638956    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534654    6.540133   14.642654    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964719    9.032458   14.655193    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704305    0.010126   16.935452    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953001    7.412760   16.944499    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.874095   -0.014795   16.934020    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128464    7.391739   16.934271    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:00:03  -186.275719  -2.69
iter:   2 18:02:44  -186.385843  -2.98  -2.53
iter:   3 18:05:26  -186.466611c -3.26  -2.52
iter:   4 18:08:09  -185.934379  -3.90  -2.45
iter:   5 18:10:51  -185.927567  -4.68  -3.15
iter:   6 18:13:32  -185.923719c -4.76  -3.24
iter:   7 18:16:12  -185.921472c -5.12  -3.36
iter:   8 18:18:55  -185.920735c -5.28  -3.49
iter:   9 18:21:40  -185.920938c -5.74  -3.59
iter:  10 18:24:29  -185.921725c -5.60  -3.65
iter:  11 18:27:16  -185.920466c -5.75  -3.53
iter:  12 18:30:05  -185.920115c -6.15  -3.79
iter:  13 18:32:54  -185.919800c -6.32  -3.95
iter:  14 18:35:45  -185.919852c -6.63  -3.97
iter:  15 18:38:35  -185.919835c -6.71  -4.06c
iter:  16 18:41:26  -185.919652c -6.82  -4.14c
iter:  17 18:44:16  -185.919737c -6.85  -4.09c
iter:  18 18:47:04  -185.919653c -6.84  -4.27c
iter:  19 18:49:54  -185.919567c -7.19  -4.41c
iter:  20 18:52:32  -185.919613c -7.32  -4.49c
iter:  21 18:55:23  -185.919619c -7.65c -4.60c

Converged after 21 iterations.

Dipole moment: (-35.499158, -0.359408, -0.016950) |e|*Ang

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

Kinetic:       -338.353992
Potential:      +60.527239
External:        +0.000000
XC:             +98.189252
Entropy (-ST):   -3.572281
Local:           -4.495977
--------------------------
Free energy:   -187.705759
Extrapolated:  -185.919619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47751    1.48461
  0   478     -0.46574    1.43831
  0   479     -0.44634    1.35673
  0   480     -0.43500    1.30629

  1   477     -0.40206    1.15061
  1   478     -0.38651    1.07386
  1   479     -0.38030    1.04290
  1   480     -0.36702    0.97652


Fermi level: -0.37171

No gap

Forces in eV/Ang:
  0 Pd   -0.00739   -0.01054   -0.03165
  1 Pd    0.00343   -0.01312   -0.03608
  2 Au    0.01404   -0.01289   -0.06134
  3 Pd   -0.00546   -0.01711   -0.02856
  4 Pd   -0.00412    0.02295    0.07794
  5 Pd    0.03019   -0.03537    0.04962
  6 Pd    0.04281    0.03824    0.06043
  7 Pd    0.02548   -0.05108   -0.02848
  8 Pd    0.05001   -0.02738    0.02014
  9 Pd    0.02177    0.01256    0.08581
 10 Au    0.00077   -0.03336   -0.01056
 11 Pd   -0.02588    0.02570    0.05892
 12 Pd   -0.02939   -0.00377   -0.00254
 13 Au   -0.01020    0.02526    0.06792
 14 Au    0.01396    0.01191    0.01516
 15 Au    0.00366    0.00210    0.07596
 16 Pd   -0.00636    0.01875   -0.02504
 17 Pd    0.00071    0.01859   -0.02664
 18 Pd    0.01583    0.01557   -0.00198
 19 Pd   -0.01086    0.00238   -0.01612
 20 Pd    0.00350    0.00733   -0.02399
 21 Au   -0.02797   -0.01053    0.01016
 22 Au   -0.00222   -0.04481   -0.03038
 23 Pd    0.04155   -0.02139    0.04430
 24 Pd    0.02097   -0.04670    0.01483
 25 Pd    0.00616   -0.01366   -0.04892
 26 Au   -0.01301    0.02198    0.02028
 27 Pd    0.02569   -0.01359   -0.00201
 28 Pd   -0.01335    0.01346    0.03421
 29 Au   -0.01812    0.00061    0.04917
 30 Pd    0.02497    0.00969   -0.00210
 31 Pd   -0.00298   -0.03147   -0.01318
 32 Pd    0.00630   -0.01398   -0.00389
 33 Pd    0.01946   -0.01015   -0.00280
 34 Au   -0.00286    0.00759   -0.06328
 35 Pd   -0.01170   -0.02796   -0.01808
 36 Pd    0.00252    0.00498    0.01770
 37 Pd   -0.04195   -0.02857   -0.04797
 38 Pd   -0.03889    0.00111    0.03002
 39 Pd   -0.01810    0.01554    0.03540
 40 Pd   -0.05579    0.01221    0.00483
 41 Pd   -0.03619    0.00090   -0.00997
 42 Pd    0.00269   -0.02365   -0.05821
 43 Pd    0.03106    0.04193    0.00723
 44 Au    0.00264    0.00769    0.05040
 45 Pd    0.03933    0.01114    0.01401
 46 Pd    0.01058    0.01612   -0.01105
 47 Pd   -0.03394    0.00875   -0.00762
 48 Pd   -0.01177    0.01659   -0.01655
 49 Pd    0.00965    0.00810    0.01252
 50 Pd    0.00967    0.03272   -0.02034
 51 Au   -0.00312    0.00577   -0.06562
 52 Au    0.00484   -0.01734   -0.03301
 53 Pd    0.00045    0.05424   -0.00027
 54 Pd    0.00017   -0.01439   -0.00781
 55 Pd   -0.01816    0.03759    0.01896
 56 Pd   -0.01956    0.04597    0.00468
 57 Pd    0.00906    0.00081   -0.06773
 58 Pd    0.00045    0.02489   -0.03777
 59 Pd   -0.02755   -0.04631   -0.07465
 60 Pd   -0.00696   -0.00290    0.00074
 61 Pd    0.01056   -0.02998   -0.01042
 62 Pd   -0.00560    0.01158    0.00366
 63 Pd   -0.00250   -0.01066    0.00364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707884    0.027098    9.983601    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111526    2.481616   10.027729    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532953    0.006134    9.879250    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959352    2.475283   10.013822    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358247    3.262221   12.313235    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941467    0.818797   12.300835    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531193    3.272804   12.330452    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127196    0.843796   12.313611    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521107    1.642091   14.618446    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.935264    4.097915   14.633807    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373214    1.631167   14.645050    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802536    4.073609   14.642111    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239963    4.903072   16.955507    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.843669    2.439080   17.091392    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.394124    4.942745   17.051976    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.922391    2.431109   17.084546    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542663    4.889146   10.017442    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975954    7.344964    9.972028    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.359912    4.909254    9.971792    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800992    7.361643    9.958349    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.236077    8.217608   12.304082    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796161    5.708123   12.285738    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.390569    8.208163   12.303618    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.940786    5.700551   12.318154    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.349566    6.550166   14.642535    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788896    9.039055   14.628091    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.220397    6.558959   14.653148    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634423    9.009493   14.632507    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383170   -0.013390   16.970098    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.650872    7.378242   17.088737    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.521868   -0.002508   16.931177    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779425    7.407077   16.955617    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370535    0.013289   10.016616    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792418    2.487485   10.022890    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.881824    0.030326    9.863873    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299651    2.481907   10.017401    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707169    3.273417   12.333489    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291099    0.849602   12.313124    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230342    3.264934   12.323153    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805241    0.833834   12.306018    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.232516    1.636255   14.624598    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645945    4.074722   14.602296    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702744    1.639434   14.616610    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116649    4.086081   14.618849    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.503799    4.927562   17.050881    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.086874    2.440232   16.924779    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689363    4.899251   16.909971    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309578    2.453485   16.921217    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.238094    4.903907    9.986000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.622372    7.348261   10.022895    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698353    4.891507   10.013148    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.101329    7.341434    9.863360    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.525003    8.187011   12.302719    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112591    5.710530   12.316077    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044853    8.187049   12.326825    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.659449    5.721126   12.321530    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.070044    6.552740   14.621189    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.476400    9.003209   14.628243    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534580    6.539108   14.640899    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961747    9.028509   14.641153    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703057    0.012543   16.935608    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953236    7.412907   16.943403    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.874157   -0.012985   16.932771    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128151    7.392203   16.932450    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:59:26  -186.218099  -2.67
iter:   2 19:02:19  -186.234068  -3.12  -2.59
iter:   3 19:05:12  -186.295837c -3.44  -2.63
iter:   4 19:08:00  -185.962054c -3.94  -2.52
iter:   5 19:10:50  -185.946826c -4.72  -3.05
iter:   6 19:13:40  -185.941870c -4.74  -3.26
iter:   7 19:16:31  -185.940884c -5.06  -3.40
iter:   8 19:19:21  -185.940326c -5.53  -3.51
iter:   9 19:22:13  -185.939962c -5.67  -3.58
iter:  10 19:25:03  -185.944033c -5.50  -3.62
iter:  11 19:27:52  -185.939629c -5.64  -3.48
iter:  12 19:30:42  -185.939227c -6.19  -3.81
iter:  13 19:33:31  -185.939266c -6.56  -3.92
iter:  14 19:36:21  -185.939150c -6.70  -3.98
iter:  15 19:39:11  -185.938970c -6.50  -4.04c
iter:  16 19:42:02  -185.939388c -6.65  -4.08c
iter:  17 19:44:53  -185.938982c -6.93  -4.05c
iter:  18 19:47:44  -185.938929c -7.15  -4.27c
iter:  19 19:50:34  -185.938970c -7.11  -4.36c
iter:  20 19:53:24  -185.938912c -7.17  -4.45c
iter:  21 19:56:12  -185.938897c -7.52c -4.55c

Converged after 21 iterations.

Dipole moment: (-34.766275, -1.260454, -0.017582) |e|*Ang

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

Kinetic:       -342.540938
Potential:      +63.972257
External:        +0.000000
XC:             +98.929957
Entropy (-ST):   -3.563085
Local:           -4.518631
--------------------------
Free energy:   -187.720440
Extrapolated:  -185.938897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.48129    1.48710
  0   478     -0.47026    1.44396
  0   479     -0.44903    1.35486
  0   480     -0.43811    1.30625

  1   477     -0.40439    1.14672
  1   478     -0.38924    1.07190
  1   479     -0.38339    1.04274
  1   480     -0.36870    0.96934


Fermi level: -0.37483

No gap

Forces in eV/Ang:
  0 Pd   -0.00076   -0.02877   -0.04373
  1 Pd    0.00763   -0.01241   -0.01926
  2 Au    0.03016   -0.01540    0.00395
  3 Pd    0.01545   -0.01107    0.01831
  4 Pd   -0.00522    0.00690    0.04344
  5 Pd    0.04881   -0.01522    0.03182
  6 Pd    0.03292    0.03223    0.03658
  7 Pd    0.01193   -0.01679   -0.01424
  8 Pd    0.00376   -0.03638    0.00265
  9 Pd    0.01675    0.02217    0.04930
 10 Au    0.00433   -0.04131   -0.02490
 11 Pd   -0.00646    0.03666    0.02403
 12 Pd   -0.02214    0.00074    0.02300
 13 Au   -0.01086    0.01335    0.02655
 14 Au    0.00459    0.02978    0.02156
 15 Au    0.00708   -0.00543    0.04973
 16 Pd    0.01521    0.02053   -0.00449
 17 Pd    0.00255    0.00937   -0.04725
 18 Pd    0.00903   -0.00393    0.04025
 19 Pd   -0.00597    0.00562   -0.00886
 20 Pd    0.01374   -0.02091   -0.01068
 21 Au    0.02065   -0.02368    0.01432
 22 Au   -0.00526   -0.02604   -0.01917
 23 Pd    0.01153   -0.03700    0.03463
 24 Pd    0.01506   -0.01113    0.02334
 25 Pd   -0.00696   -0.00711   -0.01300
 26 Au   -0.01108    0.00847   -0.02045
 27 Pd    0.03128   -0.01168   -0.01473
 28 Pd    0.00359   -0.01247    0.02470
 29 Au   -0.01393    0.00749   -0.00751
 30 Pd    0.00870    0.00540    0.00700
 31 Pd   -0.00863   -0.02388   -0.00315
 32 Pd    0.00151   -0.00274   -0.01722
 33 Pd   -0.00094   -0.02548    0.01116
 34 Au   -0.02513    0.01480   -0.02146
 35 Pd   -0.01334   -0.01366   -0.00914
 36 Pd    0.00534    0.01098   -0.01948
 37 Pd   -0.02302    0.00296   -0.01943
 38 Pd   -0.02904    0.00857    0.01678
 39 Pd   -0.04273    0.02409    0.02192
 40 Pd   -0.00947    0.00301   -0.00306
 41 Pd   -0.01138   -0.00069    0.01708
 42 Pd   -0.00093   -0.01544   -0.02445
 43 Pd   -0.00535    0.03888   -0.00490
 44 Au    0.00114    0.02938    0.01322
 45 Pd    0.02484    0.00750    0.00530
 46 Pd    0.01095    0.01063    0.00904
 47 Pd   -0.02413    0.01372   -0.02085
 48 Pd   -0.01604    0.02001    0.01921
 49 Pd    0.01691    0.01744   -0.01532
 50 Pd   -0.00622    0.02784    0.00439
 51 Au   -0.00631    0.01242   -0.02696
 52 Au    0.00860   -0.02656   -0.00710
 53 Pd   -0.00967    0.02041    0.01853
 54 Pd   -0.01977   -0.00225    0.00030
 55 Pd   -0.02440    0.01953   -0.00072
 56 Pd   -0.00320    0.02840   -0.00690
 57 Pd    0.00753   -0.01518   -0.02358
 58 Pd   -0.00323    0.03597   -0.03143
 59 Pd   -0.01894   -0.03820   -0.02274
 60 Pd   -0.00505   -0.01673   -0.05664
 61 Pd    0.00745   -0.02451   -0.03073
 62 Pd   -0.00810   -0.00431   -0.02444
 63 Pd   -0.00201    0.00339   -0.00838

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708064    0.025265    9.976205    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112716    2.480935   10.026672    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.535999    0.004628    9.866986    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960085    2.473861   10.015938    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356256    3.262142   12.323331    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946382    0.815327   12.303655    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536021    3.276923   12.338352    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130968    0.839944   12.306376    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525875    1.638439   14.621544    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937377    4.098789   14.653234    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373105    1.627501   14.650947    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799196    4.076776   14.652716    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238010    4.902929   16.957539    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.841828    2.440529   17.107338    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.394382    4.945110   17.062110    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.923663    2.431661   17.102219    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543618    4.891138   10.017472    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975649    7.346020    9.964657    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360665    4.909228    9.973004    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800432    7.361850    9.953297    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.236896    8.216624   12.299155    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.798812    5.705476   12.287701    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.389739    8.203067   12.297949    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.943024    5.696011   12.323519    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.352087    6.545292   14.645852    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787949    9.037678   14.622068    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.219096    6.561521   14.653938    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639279    9.005927   14.634321    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383456   -0.013431   16.975616    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.648985    7.378818   17.100224    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523325   -0.002388   16.929570    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778221    7.405786   16.954433    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371678    0.012305   10.016705    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793426    2.486970   10.026255    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.879304    0.031562    9.849430    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298631    2.481133   10.016700    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708944    3.274567   12.332761    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285955    0.846727   12.305011    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225427    3.266856   12.326749    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801741    0.835976   12.306941    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226935    1.637001   14.626685    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.642787    4.075184   14.601407    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702813    1.636286   14.609013    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118798    4.092371   14.620570    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.503889    4.930731   17.061822    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.089751    2.441102   16.923062    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689786    4.901209   16.905663    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306913    2.454601   16.915400    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.237436    4.905990    9.986072    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623853    7.349159   10.023751    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698246    4.894650   10.013522    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.101233    7.342988    9.848084    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.525340    8.183901   12.290499    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112024    5.716488   12.314703    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045563    8.185621   12.323735    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.654967    5.724205   12.324098    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067378    6.558635   14.622956    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478021    9.002478   14.621327    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534141    6.542013   14.637365    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958580    9.022864   14.631849    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.701846    0.011981   16.928026    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953910    7.410695   16.939170    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873209   -0.012627   16.928517    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127560    7.393334   16.930056    ( 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 20:00:17  -186.170238  -2.90
iter:   2 20:03:08  -186.065870  -3.21  -2.65
iter:   3 20:05:56  -185.974299c -4.00  -2.87
iter:   4 20:08:46  -185.971284c -4.49  -3.04
iter:   5 20:11:36  -185.952000c -4.89  -3.05
iter:   6 20:14:26  -185.949040c -4.95  -3.38
iter:   7 20:17:10  -185.948393c -5.34  -3.54
iter:   8 20:19:56  -185.948048c -5.72  -3.64
iter:   9 20:22:41  -185.947973c -5.91  -3.72
iter:  10 20:25:29  -185.948358c -5.82  -3.81
iter:  11 20:28:06  -185.948097c -5.99  -3.67
iter:  12 20:30:53  -185.947523c -6.46  -3.92
iter:  13 20:33:38  -185.947567c -6.79  -4.05c
iter:  14 20:36:22  -185.947489c -6.81  -4.09c
iter:  15 20:39:09  -185.947497c -6.84  -4.17c
iter:  16 20:41:45  -185.947350c -7.01  -4.26c
iter:  17 20:44:22  -185.947470c -7.18  -4.26c
iter:  18 20:46:51  -185.947297c -7.32  -4.34c
iter:  19 20:49:23  -185.947333c -7.47c -4.44c

Converged after 19 iterations.

Dipole moment: (-34.639994, -1.452742, -0.017943) |e|*Ang

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

Kinetic:       -345.280119
Potential:      +66.260921
External:        +0.000000
XC:             +99.367695
Entropy (-ST):   -3.556599
Local:           -4.517530
--------------------------
Free energy:   -187.725632
Extrapolated:  -185.947333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.48357    1.48846
  0   478     -0.47373    1.45009
  0   479     -0.45127    1.35617
  0   480     -0.44059    1.30872

  1   477     -0.40632    1.14670
  1   478     -0.39084    1.07026
  1   479     -0.38512    1.04175
  1   480     -0.36973    0.96485


Fermi level: -0.37677

No gap

Forces in eV/Ang:
  0 Pd    0.00105   -0.01706   -0.02510
  1 Pd    0.01490   -0.00240    0.00365
  2 Au    0.02183    0.00089    0.04631
  3 Pd    0.01266    0.00034    0.04130
  4 Pd   -0.00260    0.00838    0.02152
  5 Pd    0.00881    0.00061    0.01066
  6 Pd   -0.00278    0.00083    0.01630
  7 Pd    0.00200    0.01063    0.00057
  8 Pd   -0.02926   -0.01339   -0.01233
  9 Pd   -0.00432    0.00273    0.01576
 10 Au    0.00417   -0.00719    0.00563
 11 Pd    0.00630    0.00443    0.01000
 12 Pd   -0.00416    0.00799    0.02464
 13 Au   -0.00262   -0.00052   -0.01181
 14 Au   -0.00039    0.01942    0.02627
 15 Au   -0.00155   -0.00941    0.00895
 16 Pd    0.01377    0.00726    0.01554
 17 Pd    0.00025   -0.00664   -0.03980
 18 Pd    0.00431   -0.01468    0.06067
 19 Pd    0.00165   -0.00347    0.00728
 20 Pd    0.00332   -0.00695    0.00066
 21 Au   -0.00590   -0.00703   -0.00054
 22 Au    0.00417   -0.00780   -0.00857
 23 Pd    0.00468   -0.02437    0.01656
 24 Pd    0.00361    0.01636    0.00315
 25 Pd   -0.00076    0.00041   -0.00688
 26 Au    0.00934    0.00490   -0.00250
 27 Pd    0.00229   -0.00775   -0.01261
 28 Pd    0.01001   -0.01852    0.00803
 29 Au   -0.01178    0.00165   -0.04078
 30 Pd   -0.00831    0.00410    0.00447
 31 Pd   -0.00080   -0.00005    0.00596
 32 Pd   -0.00258    0.00747   -0.02452
 33 Pd   -0.01203   -0.01657    0.01150
 34 Au   -0.01702    0.01736    0.01490
 35 Pd   -0.00838    0.00071    0.00399
 36 Pd    0.00034    0.00738   -0.02094
 37 Pd   -0.00278    0.02214    0.00113
 38 Pd    0.01111   -0.01285    0.01009
 39 Pd   -0.01179    0.00287    0.00754
 40 Pd    0.02248    0.00436   -0.01733
 41 Pd    0.01636   -0.00261    0.01400
 42 Pd    0.00079    0.01114   -0.01484
 43 Pd   -0.02311    0.00500   -0.01299
 44 Au   -0.01057    0.02217   -0.01328
 45 Pd    0.00197    0.00413   -0.01043
 46 Pd    0.00782    0.00291    0.01991
 47 Pd   -0.00164    0.00286   -0.01700
 48 Pd   -0.01208    0.00711    0.02393
 49 Pd    0.01774    0.01143   -0.03078
 50 Pd   -0.00436    0.01127    0.01980
 51 Au   -0.00495    0.00028    0.00379
 52 Au   -0.00139   -0.00247   -0.00287
 53 Pd   -0.02187   -0.01492    0.01112
 54 Pd   -0.01122   -0.00194   -0.00471
 55 Pd    0.01443   -0.01070   -0.01214
 56 Pd   -0.00210   -0.00792   -0.01381
 57 Pd    0.00964   -0.01441   -0.00506
 58 Pd   -0.00486    0.01536   -0.01771
 59 Pd   -0.00528   -0.00755   -0.00890
 60 Pd   -0.00517   -0.00820   -0.06160
 61 Pd   -0.00359    0.00189   -0.02090
 62 Pd    0.00274   -0.00545   -0.02602
 63 Pd   -0.00117    0.00523   -0.00637

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708133    0.022797    9.972110    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114786    2.480265   10.026504    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.538991    0.004379    9.870271    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961466    2.473384   10.020556    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355773    3.263057   12.328502    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948698    0.814631   12.306034    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536819    3.277959   12.341928    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131823    0.839792   12.304742    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524261    1.636244   14.621162    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937575    4.099073   14.659576    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373467    1.625922   14.652438    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799056    4.078251   14.656221    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236813    4.903891   16.960522    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.840821    2.441001   17.108386    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.394251    4.947470   17.066271    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.923925    2.431095   17.105896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545169    4.892637   10.018963    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975376    7.345831    9.959009    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.361520    4.907745    9.979940    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800445    7.361603    9.953341    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.237041    8.215423   12.298246    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.798702    5.704509   12.288723    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.389776    8.201027   12.295904    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944187    5.692939   12.326638    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.353506    6.545830   14.646707    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787813    9.037034   14.619636    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.219647    6.562379   14.653678    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640580    9.004497   14.633399    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384474   -0.015252   16.977632    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.647142    7.378993   17.097150    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523010   -0.001803   16.929872    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778040    7.405086   16.954789    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371777    0.012698   10.013822    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792485    2.484828   10.027888    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.876862    0.033430    9.849003    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297290    2.480710   10.016727    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709352    3.275564   12.330333    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284551    0.847837   12.303227    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225356    3.266068   12.328729    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799520    0.836536   12.308426    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227696    1.637684   14.625387    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643600    4.075387   14.602893    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702946    1.636797   14.605502    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116991    4.094395   14.619778    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.503107    4.933503   17.061964    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.091145    2.441997   16.921822    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690897    4.902231   16.907235    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305739    2.455106   16.912651    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.235726    4.907285    9.988669    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626261    7.350814   10.020366    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697923    4.896882   10.015506    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.100876    7.343582    9.846318    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.525516    8.182958   12.287653    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109745    5.716605   12.315475    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044783    8.185119   12.322314    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.655214    5.723875   12.323486    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.066254    6.559007   14.622066    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479432    9.000988   14.618845    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533572    6.544431   14.634255    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957179    9.020573   14.628005    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700978    0.010939   16.920074    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953785    7.409925   16.936254    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873202   -0.012777   16.925103    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127104    7.393845   16.929175    ( 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 20:53:15  -185.999525  -3.59
iter:   2 20:55:56  -186.277180  -3.63  -3.00
iter:   3 20:58:37  -185.981790c -3.93  -2.55
iter:   4 21:01:18  -185.952418c -4.90  -3.11
iter:   5 21:03:58  -185.952110c -5.60  -3.66
iter:   6 21:06:39  -185.951841c -5.89  -3.75
iter:   7 21:09:15  -185.951555c -5.90  -3.85
iter:   8 21:11:41  -185.951572c -6.17  -4.05c
iter:   9 21:14:08  -185.951432c -6.55  -4.18c
iter:  10 21:16:30  -185.951550c -6.79  -4.17c
iter:  11 21:18:37  -185.951392c -6.86  -4.28c
iter:  12 21:20:41  -185.951451c -6.90  -4.39c
iter:  13 21:23:00  -185.951416c -7.28  -4.54c
iter:  14 21:25:19  -185.951428c -7.61c -4.67c

Converged after 14 iterations.

Dipole moment: (-34.935342, -1.395541, -0.017536) |e|*Ang

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

Kinetic:       -344.466657
Potential:      +65.528521
External:        +0.000000
XC:             +99.281310
Entropy (-ST):   -3.554880
Local:           -4.517161
--------------------------
Free energy:   -187.728868
Extrapolated:  -185.951428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.48350    1.48897
  0   478     -0.47421    1.45284
  0   479     -0.45167    1.35884
  0   480     -0.44081    1.31064

  1   477     -0.40653    1.14873
  1   478     -0.39072    1.07071
  1   479     -0.38503    1.04232
  1   480     -0.36944    0.96444


Fermi level: -0.37656

No gap

Forces in eV/Ang:
  0 Pd    0.00045   -0.00470   -0.00802
  1 Pd    0.00834    0.00182    0.00270
  2 Au    0.00199    0.00139    0.03473
  3 Pd    0.00352    0.00840    0.03337
  4 Pd    0.00856   -0.00157    0.01232
  5 Pd   -0.00208    0.00263    0.00433
  6 Pd   -0.01131   -0.00988    0.00045
  7 Pd   -0.01325    0.01039    0.00285
  8 Pd   -0.01681    0.00383   -0.01006
  9 Pd   -0.00828   -0.00011   -0.01279
 10 Au   -0.00235    0.00141    0.01856
 11 Pd    0.00999    0.00225   -0.00708
 12 Pd    0.00044    0.00535    0.01016
 13 Au   -0.00339   -0.00170   -0.01269
 14 Au   -0.00679    0.00266    0.02741
 15 Au   -0.00124   -0.00114    0.00235
 16 Pd    0.00573    0.00109    0.01739
 17 Pd   -0.00380   -0.00629   -0.01176
 18 Pd   -0.00218   -0.00844    0.03738
 19 Pd    0.00702   -0.00144    0.00977
 20 Pd    0.00720   -0.01265    0.00866
 21 Au    0.00830    0.00064    0.01492
 22 Au   -0.00509    0.00541   -0.01822
 23 Pd   -0.01348    0.00907    0.00644
 24 Pd   -0.00170    0.00760   -0.00083
 25 Pd    0.00879   -0.00274    0.00161
 26 Au   -0.00045   -0.01247   -0.00499
 27 Pd   -0.00644    0.00995   -0.01102
 28 Pd    0.00282   -0.01069   -0.00781
 29 Au   -0.00109    0.00480   -0.03227
 30 Pd   -0.00620   -0.00127    0.00007
 31 Pd    0.00316    0.00740    0.00106
 32 Pd   -0.00008    0.00352   -0.01570
 33 Pd   -0.00994    0.00084    0.01122
 34 Au   -0.00084   -0.00023    0.01347
 35 Pd    0.00112    0.00447   -0.00015
 36 Pd   -0.00379   -0.00406   -0.01986
 37 Pd    0.01609    0.00574    0.00187
 38 Pd    0.00861   -0.00094    0.00053
 39 Pd   -0.00174   -0.01015    0.00015
 40 Pd    0.01913   -0.00122   -0.01596
 41 Pd    0.00580    0.00901    0.01316
 42 Pd    0.00061    0.01164    0.00419
 43 Pd   -0.00763   -0.00735   -0.00081
 44 Au   -0.00002    0.00608   -0.01363
 45 Pd   -0.00446    0.00239   -0.01241
 46 Pd   -0.00202    0.00314    0.01646
 47 Pd    0.00517   -0.00131   -0.00600
 48 Pd   -0.00443   -0.00077    0.02188
 49 Pd    0.00193    0.00199   -0.02064
 50 Pd    0.00057   -0.00306    0.00650
 51 Au    0.00808    0.00064    0.00535
 52 Au    0.00098   -0.00374   -0.01819
 53 Pd    0.00161   -0.01220    0.00274
 54 Pd   -0.00789    0.00370   -0.00182
 55 Pd    0.00124   -0.00422   -0.01277
 56 Pd    0.00886   -0.01523   -0.01208
 57 Pd   -0.00934   -0.00326    0.00639
 58 Pd   -0.00029   -0.01196   -0.00274
 59 Pd    0.00558    0.01127    0.00194
 60 Pd   -0.00010    0.00038   -0.04034
 61 Pd   -0.00638    0.00518   -0.01318
 62 Pd    0.00121   -0.00123   -0.01836
 63 Pd   -0.00583    0.00426   -0.00845

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    76.933    76.933   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    332.033   332.033   1.2% |
Hamiltonian:                                48.280     0.228   0.0% |
 Atomic:                                    12.398    10.051   0.0% |
  XC Correction:                             2.347     2.347   0.0% |
 Calculate atomic Hamiltonians:             27.147    27.147   0.1% |
 Communicate:                                0.195     0.195   0.0% |
 Initialize Hamiltonian:                     0.005     0.005   0.0% |
 Poisson:                                    0.109     0.109   0.0% |
 XC 3D grid:                                 8.199     8.199   0.0% |
LCAO initialization:                       295.551     0.427   0.0% |
 LCAO eigensolver:                          13.882     0.010   0.0% |
  Calculate projections:                     0.218     0.218   0.0% |
  DenseAtomicCorrection:                     0.181     0.181   0.0% |
  Distribute overlap matrix:                 0.041     0.041   0.0% |
  Orbital Layouts:                           3.530     3.530   0.0% |
  Potential matrix:                          9.736     9.736   0.0% |
  Sum over cells:                            0.166     0.166   0.0% |
 LCAO to grid:                             278.537   278.537   1.0% |
 Set positions (LCAO WFS):                   2.705     0.638   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.550     1.550   0.0% |
  ST tci:                                    0.421     0.421   0.0% |
  mktci:                                     0.093     0.093   0.0% |
PWDescriptor:                                1.172     1.172   0.0% |
Redistribute:                                0.113     0.113   0.0% |
SCF-cycle:                               27885.990   103.915   0.4% |
 Davidson:                               24980.150  4590.321  16.0% |-----|
  Apply H:                                2090.021  2045.383   7.1% |--|
   HMM T:                                   44.638    44.638   0.2% |
  Subspace diag:                          3951.516     0.061   0.0% |
   calc_h_matrix:                         2838.463   756.203   2.6% ||
    Apply H:                              2082.260  2033.477   7.1% |--|
     HMM T:                                 48.783    48.783   0.2% |
   diagonalize:                             80.554    80.554   0.3% |
   rotate_psi:                            1032.439  1032.439   3.6% ||
  calc. matrices:                         8604.548  4436.095  15.4% |-----|
   Apply H:                               4168.452  4078.150  14.2% |-----|
    HMM T:                                  90.302    90.302   0.3% |
  diagonalize:                            3872.030  3872.030  13.5% |----|
  rotate_psi:                             1871.716  1871.716   6.5% |--|
 Density:                                 1827.789     0.013   0.0% |
  Atomic density matrices:                   4.306     4.306   0.0% |
  Mix:                                     712.044   712.044   2.5% ||
  Multipole moments:                         0.251     0.251   0.0% |
  Pseudo density:                         1111.174  1111.165   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              886.376     4.798   0.0% |
  Atomic:                                  135.846    84.285   0.3% |
   XC Correction:                           51.561    51.561   0.2% |
  Calculate atomic Hamiltonians:           558.899   558.899   1.9% ||
  Communicate:                               1.591     1.591   0.0% |
  Poisson:                                   2.184     2.184   0.0% |
  XC 3D grid:                              183.058   183.058   0.6% |
 Orthonormalize:                            87.761     0.005   0.0% |
  calc_s_matrix:                            15.582    15.582   0.1% |
  inverse-cholesky:                          1.638     1.638   0.0% |
  projections:                              48.657    48.657   0.2% |
  rotate_psi_s:                             21.879    21.879   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     109.691   109.691   0.4% |
-------------------------------------------------------------------
Total:                                             28749.764 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 21:26:05 2023
