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

User:   lacmarco@node501.cluster
Date:   Mon Mar 27 13:57:05 2023
Arch:   x86_64
Pid:    47046
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: 254.15 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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 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 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    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 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 Pd    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 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 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 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 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     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 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    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 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     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 14:05:35  -240.938697
iter:   2 14:08:40  -223.967257  -1.30  -1.20
iter:   3 14:11:48  -224.876776  -1.36  -1.27
iter:   4 14:15:00  -228.613752  -0.95  -1.29
iter:   5 14:18:14  -204.606620  -0.84  -1.36
iter:   6 14:21:26  -193.234322  -1.81  -1.72
iter:   7 14:24:40  -189.023523  -1.91  -1.80
iter:   8 14:27:54  -188.304818  -2.45  -1.83
iter:   9 14:31:10  -188.289055  -2.23  -1.91
iter:  10 14:34:29  -186.357288  -2.42  -1.98
iter:  11 14:37:47  -186.087969  -2.96  -2.13
iter:  12 14:41:05  -185.942410c -3.16  -2.17
iter:  13 14:44:22  -185.724086c -2.95  -2.22
iter:  14 14:47:42  -185.670003c -3.07  -2.30
iter:  15 14:51:00  -185.638508c -3.51  -2.38
iter:  16 14:54:17  -185.660688c -3.62  -2.43
iter:  17 14:57:32  -185.703588c -3.67  -2.48
iter:  18 15:00:50  -185.606701c -3.92  -2.47
iter:  19 15:04:15  -185.586110c -3.92  -2.61
iter:  20 15:07:40  -185.576321c -4.13  -2.71
iter:  21 15:10:59  -185.574949c -4.45  -2.82
iter:  22 15:14:20  -185.574260c -4.44  -2.89
iter:  23 15:17:37  -185.576015c -4.65  -2.99
iter:  24 15:20:54  -185.567205c -4.65  -3.02
iter:  25 15:24:10  -185.558900c -4.98  -3.13
iter:  26 15:27:33  -185.555826c -4.90  -3.25
iter:  27 15:30:55  -185.554351c -5.14  -3.38
iter:  28 15:34:19  -185.553906c -5.36  -3.45
iter:  29 15:37:40  -185.552518c -5.59  -3.50
iter:  30 15:41:05  -185.551969c -5.76  -3.50
iter:  31 15:44:27  -185.550863c -5.83  -3.63
iter:  32 15:47:49  -185.550420c -5.82  -3.74
iter:  33 15:51:08  -185.550323c -6.29  -3.89
iter:  34 15:54:31  -185.550285c -6.52  -3.96
iter:  35 15:57:56  -185.550138c -6.83  -4.03c
iter:  36 16:01:27  -185.550288c -6.84  -4.01c
iter:  37 16:04:51  -185.550126c -7.06  -4.10c
iter:  38 16:08:15  -185.550129c -7.25  -4.17c
iter:  39 16:11:33  -185.550136c -7.41c -4.22c

Converged after 39 iterations.

Dipole moment: (-30.966372, -0.053796, -0.005592) |e|*Ang

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

Kinetic:       -302.889633
Potential:      +29.545526
External:        +0.000000
XC:             +94.076007
Entropy (-ST):   -3.573620
Local:           -4.495225
--------------------------
Free energy:   -187.336946
Extrapolated:  -185.550136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45435    1.46082
  0   478     -0.43927    1.39942
  0   479     -0.41741    1.30377
  0   480     -0.40827    1.26171

  1   477     -0.38784    1.16428
  1   478     -0.37251    1.08892
  1   479     -0.34965    0.97486
  1   480     -0.33844    0.91898


Fermi level: -0.35468

No gap

Forces in eV/Ang:
  0 Pd   -0.13924    0.10001   -0.06055
  1 Au    0.01235   -0.03522   -0.43799
  2 Pd    0.17320   -0.00197    0.04552
  3 Pd    0.07033   -0.10912    0.06018
  4 Pd    0.00038   -0.12294    0.21997
  5 Pd    0.02726   -0.01659    0.08566
  6 Pd    0.20881   -0.07767    0.20920
  7 Pd    0.16326    0.01108    0.09369
  8 Pd    0.30312    0.09960   -0.43161
  9 Pd    0.04558    0.01130   -0.07072
 10 Pd    0.02624    0.14264   -0.23981
 11 Pd   -0.17614    0.00138   -0.06448
 12 Pd   -0.09720    0.03487    0.01241
 13 Pd    0.04811    0.09192   -0.09442
 14 Pd   -0.00785   -0.02601   -0.15110
 15 Pd    0.13870    0.23807   -0.04933
 16 Pd    0.02735    0.06339   -0.06279
 17 Pd   -0.26295    0.07751   -0.09251
 18 Au   -0.11509   -0.19496   -0.46595
 19 Au    0.22510    0.10525   -0.62544
 20 Pd    0.28231    0.06743    0.18277
 21 Pd    0.20092   -0.21101    0.36214
 22 Au   -0.16214    0.09828    0.22993
 23 Pd   -0.05930   -0.10686    0.23151
 24 Pd   -0.00912   -0.11199    0.06072
 25 Pd    0.15530   -0.27991   -0.24525
 26 Pd   -0.24993    0.09938   -0.05790
 27 Pd   -0.13034    0.03201   -0.39505
 28 Au    0.09605    0.20163    0.47378
 29 Pd   -0.22676   -0.14290    0.10136
 30 Au    0.12587   -0.18561    0.50908
 31 Pd   -0.00100   -0.23101   -0.09824
 32 Pd   -0.00848    0.02144    0.11773
 33 Pd    0.05246   -0.12153    0.09961
 34 Pd   -0.03039    0.00632    0.10258
 35 Pd   -0.14403    0.00213    0.10680
 36 Pd   -0.12391   -0.05885   -0.10971
 37 Pd   -0.19079    0.07604   -0.08128
 38 Pd   -0.06967   -0.04381   -0.07725
 39 Pd    0.00783   -0.00429    0.05743
 40 Pd   -0.26472   -0.10978   -0.12219
 41 Au   -0.28457    0.00504   -0.00033
 42 Au   -0.07684   -0.07757   -0.47160
 43 Pd    0.37076    0.00479   -0.08412
 44 Pd    0.14143   -0.02552   -0.05848
 45 Au    0.14437    0.42086    0.66279
 46 Pd   -0.03378   -0.04697    0.20889
 47 Pd   -0.28802    0.06159    0.18664
 48 Pd    0.20643   -0.13550    0.06767
 49 Pd    0.10884    0.02732    0.06031
 50 Pd   -0.16063    0.09538   -0.03102
 51 Pd    0.00552    0.09750   -0.00820
 52 Pd   -0.07420    0.16231    0.01621
 53 Au    0.13588   -0.01985   -0.19765
 54 Pd   -0.08902    0.23661   -0.11185
 55 Pd   -0.22975    0.03730   -0.23117
 56 Au   -0.16536    0.14250   -0.05006
 57 Pd    0.20906    0.23762   -0.36324
 58 Pd    0.36198   -0.02944   -0.04462
 59 Pd   -0.24239   -0.17126   -0.10171
 60 Au   -0.31357   -0.32082    0.64957
 61 Pd    0.07852   -0.09231   -0.07243
 62 Pd    0.04080    0.11849   -0.00882
 63 Au    0.22270   -0.11720    0.61703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688348    0.010001    9.993945    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122271    2.453850    9.956201    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.557121   -0.000197   10.004552    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965598    2.446460   10.006018    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377368    3.264202   12.338830    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961291    0.817465   12.325399    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560682    3.268729   12.337753    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137362    0.820232   12.326201    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.570112    1.648208   14.590504    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963123    4.096750   14.626593    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379953    1.652512   14.609684    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778480    4.095758   14.627217    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205138    4.918231   16.951739    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800905    2.466564   16.941055    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376545    4.912143   16.935388    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.972435    2.481179   16.945565    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542535    4.921083    9.993721    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.932270    7.379867    9.990749    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.365820    4.895248    9.953405    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.818603    7.382641    9.937456    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.243089    8.197983   12.335110    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816186    5.712768   12.353047    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.361116    8.201068   12.339825    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952635    5.723182   12.339984    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376417    6.541793   14.639737    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.811624    8.982373   14.609140    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.189865    6.562930   14.627875    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.620588    9.013565   14.594160    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.386934    0.020163   16.997876    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.610947    7.357826   16.960634    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.552387   -0.018561   17.001405    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795994    7.349015   16.940673    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376481    0.002144   10.011773    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801340    2.445219   10.009961    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861704    0.000632   10.010258    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269104    2.457586   10.010680    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689880    3.270611   12.305861    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264428    0.826728   12.308705    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207892    3.272115   12.309108    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796877    0.818695   12.322576    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.188386    1.627270   14.621446    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.605166    4.096125   14.633632    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.694588    1.630491   14.586505    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.158112    4.096099   14.625253    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.553944    4.912192   16.944650    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.135473    2.499458   17.016776    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698894    4.910047   16.971387    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.254705    2.463531   16.969162    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.235501    4.901194   10.006767    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644507    7.374849   10.006031    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686209    4.924282    9.996898    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121588    7.381867    9.999180    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532380    8.207471   12.318454    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.134624    5.731883   12.297067    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043485    8.214901   12.305648    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.610648    5.737598   12.293715    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.035851    6.567242   14.628659    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.492058    9.034126   14.597341    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.575998    6.550048   14.629203    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.934326    8.993238   14.623495    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.670914   -0.032082   17.015455    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966417    7.362885   16.943255    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868823    0.011849   16.949616    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.143306    7.360396   17.012201    ( 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 16:16:28  -197.389820  -1.41
iter:   2 16:19:47  -209.626572  -1.40  -1.80
iter:   3 16:23:07  -191.117315  -1.85  -1.68
iter:   4 16:26:27  -187.870148  -2.48  -2.00
iter:   5 16:29:47  -186.328693  -2.87  -2.18
iter:   6 16:33:14  -186.070832  -3.20  -2.44
iter:   7 16:36:44  -185.979317c -3.45  -2.56
iter:   8 16:40:15  -185.925660c -3.66  -2.68
iter:   9 16:43:44  -185.906793c -3.71  -2.82
iter:  10 16:47:15  -185.899810c -4.28  -2.96
iter:  11 16:50:46  -185.893663c -4.78  -3.04
iter:  12 16:54:15  -185.892243c -4.97  -3.11
iter:  13 16:57:46  -185.896010c -4.70  -3.17
iter:  14 17:01:14  -185.893205c -4.93  -3.20
iter:  15 17:04:41  -185.889469c -5.14  -3.23
iter:  16 17:07:58  -185.889375c -5.53  -3.41
iter:  17 17:11:16  -185.887993c -5.61  -3.46
iter:  18 17:14:32  -185.887954c -5.63  -3.56
iter:  19 17:17:49  -185.887812c -5.70  -3.65
iter:  20 17:21:17  -185.887376c -6.03  -3.66
iter:  21 17:24:40  -185.887079c -6.07  -3.69
iter:  22 17:27:59  -185.887555c -6.06  -3.83
iter:  23 17:31:22  -185.886893c -6.14  -3.81
iter:  24 17:34:37  -185.887111c -6.40  -4.00
iter:  25 17:37:56  -185.887102c -6.91  -4.06c
iter:  26 17:41:11  -185.887092c -6.64  -4.08c
iter:  27 17:44:28  -185.887145c -6.81  -4.01c
iter:  28 17:47:41  -185.887308c -7.03  -4.21c
iter:  29 17:50:56  -185.887171c -7.22  -4.19c
iter:  30 17:54:12  -185.887269c -7.62c -4.34c

Converged after 30 iterations.

Dipole moment: (-29.132367, 0.171899, -0.014949) |e|*Ang

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

Kinetic:       -330.890535
Potential:      +54.532214
External:        +0.000000
XC:             +96.683619
Entropy (-ST):   -3.582298
Local:           -4.421418
--------------------------
Free energy:   -187.678418
Extrapolated:  -185.887269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45146    1.42451
  0   478     -0.44487    1.39714
  0   479     -0.42299    1.30120
  0   480     -0.41280    1.25418

  1   477     -0.39320    1.16049
  1   478     -0.37689    1.08017
  1   479     -0.35804    0.98610
  1   480     -0.34811    0.93650


Fermi level: -0.36082

No gap

Forces in eV/Ang:
  0 Pd   -0.03914    0.01438    0.03872
  1 Au    0.02191    0.02045   -0.17715
  2 Pd    0.07147    0.00480    0.06970
  3 Pd    0.02363   -0.06303    0.08991
  4 Pd    0.02214    0.00038   -0.06668
  5 Pd    0.07652    0.02583   -0.07867
  6 Pd    0.03463   -0.03092   -0.12977
  7 Pd    0.07548    0.00304   -0.15848
  8 Pd    0.02583   -0.03898    0.15116
  9 Pd    0.07651    0.00888    0.02037
 10 Pd   -0.00374   -0.03654    0.04571
 11 Pd   -0.07661   -0.03044    0.02484
 12 Pd   -0.06662    0.01225   -0.00474
 13 Pd    0.01011    0.07536   -0.09410
 14 Pd    0.00282   -0.02160   -0.07774
 15 Pd    0.05588    0.06004   -0.10217
 16 Pd    0.00651   -0.02527   -0.02224
 17 Pd   -0.03698    0.01906    0.04588
 18 Au    0.03647    0.01538   -0.10457
 19 Au    0.00122   -0.01751   -0.12559
 20 Pd   -0.02947   -0.03634   -0.15297
 21 Pd   -0.06414    0.01143   -0.11169
 22 Au    0.06424   -0.09228   -0.20226
 23 Pd    0.12681   -0.03798   -0.06183
 24 Pd   -0.00075   -0.05034    0.02480
 25 Pd   -0.01842    0.04805    0.18023
 26 Pd   -0.05226   -0.01710    0.02241
 27 Pd    0.05671    0.10741    0.12168
 28 Au    0.05779   -0.00483    0.07678
 29 Pd   -0.02127   -0.04892   -0.01441
 30 Au   -0.07374    0.05353    0.11797
 31 Pd   -0.03033   -0.08364   -0.04986
 32 Pd    0.01710    0.03778    0.06434
 33 Pd   -0.00428   -0.07129    0.08754
 34 Pd   -0.04666    0.00858    0.04275
 35 Pd   -0.04923   -0.00686    0.01917
 36 Pd    0.01533    0.05410   -0.13554
 37 Pd   -0.10658    0.02218   -0.09018
 38 Pd   -0.06923   -0.04996   -0.00482
 39 Pd   -0.03909    0.04369   -0.06995
 40 Pd   -0.05883    0.01795   -0.02609
 41 Au   -0.01873    0.00780    0.02504
 42 Au    0.05897   -0.09819    0.26141
 43 Pd    0.01456    0.00975    0.02295
 44 Pd    0.10447    0.04691   -0.03341
 45 Au   -0.03628   -0.09127    0.16541
 46 Pd   -0.03193    0.01568    0.01306
 47 Pd   -0.02834   -0.02382   -0.00930
 48 Pd   -0.01590   -0.04553    0.01840
 49 Pd    0.07231    0.03952    0.00518
 50 Pd   -0.03290    0.02067   -0.03801
 51 Pd   -0.02084    0.07612   -0.01058
 52 Pd   -0.07394    0.01178   -0.06865
 53 Au   -0.07178    0.02676   -0.02052
 54 Pd    0.04724    0.02336   -0.07048
 55 Pd    0.00799    0.01867   -0.03126
 56 Au    0.08283    0.05787    0.04943
 57 Pd   -0.07342   -0.02736    0.07646
 58 Pd   -0.02647    0.02077    0.04644
 59 Pd   -0.00559    0.01345    0.09855
 60 Au    0.03620    0.04810    0.15377
 61 Pd    0.03539   -0.08675   -0.02000
 62 Pd   -0.04504    0.02762   -0.03950
 63 Au    0.02369    0.00747    0.17537

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682466    0.012795    9.997192    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.124713    2.455522    9.932076    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.566808    0.000278   10.012400    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968970    2.438482   10.016160    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379678    3.262646   12.334741    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969612    0.819938   12.318319    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566995    3.264503   12.326955    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147339    0.820693   12.310916    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.576733    1.645441   14.600644    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971681    4.097821   14.627797    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379904    1.650558   14.611333    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.768218    4.092606   14.628968    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.196941    4.919959   16.951406    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802582    2.475602   16.930034    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376737    4.909557   16.925334    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.980051    2.490518   16.934288    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543567    4.919274    9.990590    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.925010    7.382857    9.994325    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.368124    4.894321    9.936475    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.821650    7.382183    9.916269    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.243682    8.195074   12.321554    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812114    5.711221   12.346114    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.365701    8.192735   12.321749    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965069    5.717841   12.336549    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376221    6.535100   14.643107    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.811720    8.983745   14.624724    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.181182    6.562439   14.629458    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624802    9.025164   14.601705    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.394197    0.022275   17.012015    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.605791    7.350879   16.960448    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.546342   -0.015395   17.020290    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792822    7.337311   16.934208    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378151    0.006355   10.019999    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801575    2.436220   10.020367    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.856452    0.001608   10.016039    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.262111    2.456899   10.014061    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689869    3.275480   12.290326    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.250857    0.830024   12.298261    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.199780    3.266346   12.307604    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792908    0.823189   12.316037    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.178827    1.627714   14.617145    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.599525    4.097002   14.636235    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.699731    1.619262   14.607605    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.164436    4.097175   14.626552    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.566655    4.916745   16.940413    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.133568    2.495414   17.042595    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695131    4.911071   16.975456    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.248019    2.461850   16.970615    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.236523    4.894696   10.009560    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.653447    7.379318   10.007353    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680701    4.927671    9.992538    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119489    7.391056    9.997972    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523720    8.210804   12.311517    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128913    5.734411   12.292367    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047249    8.220402   12.296859    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.608500    5.740025   12.287463    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.042330    6.575115   14.633156    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487125    9.034359   14.600591    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.577938    6.551828   14.633460    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.930600    8.992417   14.632436    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.670617   -0.031235   17.039890    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971119    7.352656   16.940233    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864663    0.016262   16.945389    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.148661    7.359653   17.038462    ( 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 17:59:00  -188.307928  -2.23
iter:   2 18:02:16  -192.702594  -2.04  -2.16
iter:   3 18:05:34  -187.648278  -2.41  -1.96
iter:   4 18:08:51  -186.113806  -3.28  -2.24
iter:   5 18:12:07  -185.979307  -3.89  -2.75
iter:   6 18:15:28  -185.957533c -4.04  -2.98
iter:   7 18:18:45  -185.950438c -4.70  -3.05
iter:   8 18:22:05  -185.942789c -4.49  -3.17
iter:   9 18:25:23  -185.943984c -4.82  -3.33
iter:  10 18:28:45  -185.940056c -5.23  -3.33
iter:  11 18:32:03  -185.939698c -5.70  -3.48
iter:  12 18:35:24  -185.939247c -5.97  -3.54
iter:  13 18:38:43  -185.938872c -5.49  -3.62
iter:  14 18:42:02  -185.939237c -5.95  -3.76
iter:  15 18:45:21  -185.939240c -6.26  -3.79
iter:  16 18:48:41  -185.938957c -6.49  -3.83
iter:  17 18:52:01  -185.938966c -6.37  -3.87
iter:  18 18:55:21  -185.938788c -6.44  -4.01c
iter:  19 18:58:51  -185.938675c -6.52  -4.12c
iter:  20 19:02:17  -185.938695c -6.75  -4.24c
iter:  21 19:05:39  -185.938742c -7.00  -4.26c
iter:  22 19:09:01  -185.938614c -7.31  -4.29c
iter:  23 19:12:23  -185.938691c -7.26  -4.37c
iter:  24 19:15:45  -185.938650c -7.50c -4.46c

Converged after 24 iterations.

Dipole moment: (-29.551473, -0.519267, -0.018120) |e|*Ang

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

Kinetic:       -333.078138
Potential:      +56.244674
External:        +0.000000
XC:             +97.168142
Entropy (-ST):   -3.585509
Local:           -4.480573
--------------------------
Free energy:   -187.731404
Extrapolated:  -185.938650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45547    1.42363
  0   478     -0.45141    1.40682
  0   479     -0.42747    1.30234
  0   480     -0.41572    1.24803

  1   477     -0.39720    1.15935
  1   478     -0.38041    1.07662
  1   479     -0.36190    0.98424
  1   480     -0.35230    0.93634


Fermi level: -0.36505

No gap

Forces in eV/Ang:
  0 Pd   -0.00337    0.00744    0.00193
  1 Au   -0.00516    0.01584   -0.12972
  2 Pd    0.01595   -0.00842   -0.01003
  3 Pd    0.01955   -0.00160    0.00158
  4 Pd    0.01249    0.04139   -0.06375
  5 Pd    0.02614   -0.00053    0.03449
  6 Pd   -0.03080    0.00402   -0.06788
  7 Pd   -0.02437    0.02359   -0.02436
  8 Pd   -0.04941   -0.01503    0.11445
  9 Pd   -0.01273   -0.01139   -0.06604
 10 Pd   -0.00690   -0.05694    0.03490
 11 Pd    0.01111   -0.00852   -0.04811
 12 Pd   -0.02385   -0.00975    0.01995
 13 Pd    0.00519    0.03376   -0.02416
 14 Pd    0.01651   -0.01548    0.02875
 15 Pd    0.00867   -0.01052   -0.03062
 16 Pd    0.00155   -0.00788   -0.01448
 17 Pd   -0.00257   -0.01313    0.00654
 18 Au    0.02917    0.01672   -0.07102
 19 Au   -0.00419   -0.02042   -0.09805
 20 Pd   -0.04881   -0.02538   -0.03467
 21 Pd   -0.03541    0.01471   -0.12859
 22 Au    0.04618    0.00188   -0.02353
 23 Pd    0.03094   -0.01894   -0.07095
 24 Pd   -0.00587    0.04312   -0.07743
 25 Pd   -0.03966    0.04544    0.06463
 26 Pd    0.03377   -0.00388   -0.05082
 27 Pd    0.01500    0.03281    0.10766
 28 Au   -0.01680   -0.02242    0.05220
 29 Pd    0.01000    0.01029   -0.01607
 30 Au   -0.00565    0.02356    0.08546
 31 Pd   -0.02500   -0.00441    0.01951
 32 Pd    0.01855    0.02157   -0.04214
 33 Pd   -0.02159   -0.00861   -0.00667
 34 Pd   -0.02809   -0.00304   -0.04515
 35 Pd   -0.00326    0.00127   -0.04083
 36 Pd    0.02882   -0.03033    0.00805
 37 Pd    0.04459   -0.00799    0.06780
 38 Pd   -0.01697    0.02791    0.05582
 39 Pd   -0.03961    0.00356    0.02434
 40 Pd    0.03036    0.01453   -0.03212
 41 Au    0.05992   -0.01113   -0.03483
 42 Au    0.03641   -0.00155    0.06822
 43 Pd   -0.04312   -0.04362    0.02221
 44 Pd    0.01409   -0.00253    0.00152
 45 Au   -0.01847   -0.02006    0.09180
 46 Pd   -0.00160    0.00086   -0.02133
 47 Pd    0.00779   -0.00933   -0.01011
 48 Pd   -0.04365   -0.01072   -0.00911
 49 Pd    0.02938    0.01110   -0.04922
 50 Pd    0.00316    0.01184   -0.06636
 51 Pd   -0.00814    0.01892   -0.05433
 52 Pd    0.00360   -0.02754    0.02829
 53 Au    0.00427    0.00196    0.02072
 54 Pd    0.00560   -0.01838    0.04133
 55 Pd    0.00992    0.00580    0.05882
 56 Au    0.03470    0.01347    0.03789
 57 Pd   -0.06072   -0.04645    0.08744
 58 Pd   -0.06994    0.02566   -0.01423
 59 Pd    0.05743    0.01583    0.00640
 60 Au    0.01142    0.01024    0.12154
 61 Pd    0.02734   -0.00858    0.02812
 62 Pd   -0.01331    0.00178   -0.01278
 63 Au   -0.01251    0.00632    0.10281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679167    0.015302    9.998347    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.124988    2.458067    9.903828    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573344   -0.000673   10.014186    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973151    2.434793   10.020403    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382189    3.266959   12.325859    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976279    0.820698   12.320705    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566263    3.263097   12.314998    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.148585    0.824046   12.302511    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.574108    1.642917   14.617444    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.973370    4.096760   14.619135    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379100    1.642985   14.615393    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.765046    4.090321   14.622915    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.190280    4.919473   16.953991    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804124    2.483862   16.922304    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378959    4.906422   16.924699    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.984690    2.493734   16.925828    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544287    4.917873    9.987207    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.920703    7.382599    9.996057    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.372278    4.895240    9.918527    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.823323    7.379822    9.892383    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.238813    8.190966   12.312857    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806903    5.711566   12.328281    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.372720    8.190396   12.313095    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973465    5.712836   12.327009    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375325    6.537802   14.634377    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807258    8.988904   14.637836    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.181235    6.562231   14.623016    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627705    9.033948   14.616827    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.395117    0.021070   17.026476    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.604104    7.348981   16.958746    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.543983   -0.012014   17.041085    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788333    7.331279   16.933931    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381185    0.010874   10.018019    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799055    2.431165   10.023807    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.850642    0.001595   10.012685    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.258394    2.456826   10.010417    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693080    3.272962   12.285129    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.250833    0.830552   12.303005    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.194198    3.267706   12.314075    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786231    0.825295   12.317137    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.178032    1.629266   14.610699    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.603996    4.095874   14.632573    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.706079    1.614536   14.622115    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.162869    4.091811   14.629563    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.573902    4.917963   16.938766    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.131125    2.493329   17.067542    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693366    4.911331   16.975153    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.245174    2.460296   16.970726    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.232124    4.890214   10.009714    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.661173    7.382572   10.001608    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.678302    4.930959    9.981976    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117664    7.397431    9.990280    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.520641    8.209176   12.312793    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128041    5.735506   12.292413    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048942    8.221153   12.298552    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.607895    5.741873   12.291825    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.048509    6.580503   14.639593    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478280    9.029449   14.611604    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.571153    6.555744   14.632922    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.935654    8.993373   14.636081    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.670482   -0.031140   17.068206    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.976865    7.347294   16.942493    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861564    0.018705   16.942092    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.150068    7.359642   17.064808    ( 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 19:20:42  -186.547132  -2.56
iter:   2 19:24:05  -186.554834  -2.77  -2.43
iter:   3 19:27:26  -186.790170c -3.12  -2.49
iter:   4 19:30:49  -185.985414  -3.74  -2.36
iter:   5 19:34:08  -185.977105  -4.59  -3.10
iter:   6 19:37:28  -185.972641c -4.56  -3.18
iter:   7 19:40:50  -185.969281c -5.11  -3.31
iter:   8 19:44:11  -185.968050c -5.05  -3.42
iter:   9 19:47:34  -185.967583c -5.64  -3.54
iter:  10 19:50:54  -185.967245c -5.59  -3.62
iter:  11 19:54:17  -185.968290c -5.66  -3.78
iter:  12 19:57:38  -185.967587c -5.99  -3.62
iter:  13 20:01:01  -185.966852c -6.35  -3.88
iter:  14 20:04:22  -185.966903c -6.63  -3.99
iter:  15 20:07:44  -185.966698c -6.62  -4.08c
iter:  16 20:11:05  -185.966601c -6.74  -4.15c
iter:  17 20:14:28  -185.966518c -6.88  -4.27c
iter:  18 20:17:49  -185.966722c -6.98  -4.26c
iter:  19 20:21:12  -185.966522c -7.21  -4.22c
iter:  20 20:24:33  -185.966534c -7.23  -4.48c
iter:  21 20:27:56  -185.966505c -7.40c -4.59c

Converged after 21 iterations.

Dipole moment: (-30.487216, -0.871771, -0.019665) |e|*Ang

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

Kinetic:       -337.587257
Potential:      +59.944124
External:        +0.000000
XC:             +97.971178
Entropy (-ST):   -3.579359
Local:           -4.504871
--------------------------
Free energy:   -187.756185
Extrapolated:  -185.966505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45989    1.42743
  0   478     -0.45626    1.41247
  0   479     -0.43181    1.30621
  0   480     -0.41912    1.24765

  1   477     -0.40101    1.16095
  1   478     -0.38291    1.07173
  1   479     -0.36440    0.97930
  1   480     -0.35433    0.92907


Fermi level: -0.36854

No gap

Forces in eV/Ang:
  0 Pd    0.00877    0.00093   -0.00890
  1 Au   -0.01341    0.00203   -0.05575
  2 Pd   -0.01751   -0.00423   -0.02404
  3 Pd   -0.00651    0.02814   -0.04310
  4 Pd   -0.01352    0.01649   -0.02194
  5 Pd   -0.05202   -0.01638    0.07887
  6 Pd   -0.05377   -0.01428    0.00178
  7 Pd   -0.01910    0.03116    0.04372
  8 Pd   -0.05713    0.00741    0.01573
  9 Pd   -0.04774   -0.00142   -0.06901
 10 Pd   -0.00045   -0.00603    0.00912
 11 Pd    0.03403    0.03976   -0.05322
 12 Pd    0.03085   -0.00539   -0.02536
 13 Pd   -0.00091   -0.02983   -0.00032
 14 Pd    0.00365    0.00555    0.00348
 15 Pd   -0.02103   -0.03072    0.01416
 16 Pd   -0.00554    0.00679   -0.01625
 17 Pd    0.01655   -0.01297   -0.00985
 18 Au   -0.00772    0.00348   -0.06518
 19 Au   -0.00033    0.01134   -0.05939
 20 Pd   -0.01418    0.01987    0.04007
 21 Pd    0.00613    0.02367   -0.07113
 22 Au    0.01312    0.04050    0.02013
 23 Pd   -0.04608    0.01179   -0.04471
 24 Pd   -0.00672    0.02627   -0.06278
 25 Pd    0.00547    0.01177    0.00081
 26 Pd    0.02976    0.00701   -0.04142
 27 Pd   -0.05871   -0.03516    0.03540
 28 Au   -0.02601   -0.00511    0.04819
 29 Pd   -0.00057    0.02332   -0.00329
 30 Au    0.00723   -0.01104    0.06164
 31 Pd    0.00661    0.03542    0.01270
 32 Pd    0.00583   -0.00925   -0.04504
 33 Pd    0.00142    0.02974   -0.03421
 34 Pd    0.00857   -0.00170   -0.01481
 35 Pd    0.01078    0.00413   -0.01053
 36 Pd    0.02190   -0.03747    0.00838
 37 Pd    0.05198   -0.01865    0.05874
 38 Pd    0.04355    0.02656    0.00206
 39 Pd    0.01591   -0.03506    0.04851
 40 Pd    0.05215   -0.01971   -0.00119
 41 Au    0.04588    0.00176    0.00167
 42 Au    0.00953    0.02655    0.00998
 43 Pd   -0.02036   -0.03896    0.01407
 44 Pd   -0.03543   -0.02087   -0.01141
 45 Au   -0.00493    0.02345    0.04749
 46 Pd    0.00923   -0.00847   -0.02193
 47 Pd    0.02415    0.00464   -0.01302
 48 Pd   -0.00309    0.00567   -0.01017
 49 Pd   -0.01172   -0.01463   -0.02820
 50 Pd    0.01204    0.00237   -0.01447
 51 Pd    0.00376   -0.02513   -0.02195
 52 Pd    0.04167   -0.00062    0.04308
 53 Au    0.01038   -0.01978   -0.01000
 54 Pd   -0.03472   -0.02618    0.05022
 55 Pd    0.02848   -0.00722    0.01460
 56 Au   -0.00735   -0.02686    0.03144
 57 Pd    0.01763   -0.00799    0.05775
 58 Pd   -0.02425    0.00116    0.00037
 59 Pd    0.03497    0.00914   -0.00152
 60 Au   -0.01022   -0.00430    0.06846
 61 Pd   -0.00725    0.02843    0.00766
 62 Pd    0.01187   -0.01139   -0.00611
 63 Au   -0.00361   -0.00974    0.04549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.678173    0.016669    9.998368    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.123846    2.459505    9.883140    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.574941   -0.001377   10.013343    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974144    2.435748   10.018188    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381611    3.270135   12.319126    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973074    0.819331   12.330132    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560063    3.259803   12.308964    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.148646    0.829286   12.302149    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.566887    1.642395   14.627313    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969455    4.096544   14.607842    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.378773    1.639432   14.618495    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766452    4.094313   14.614600    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.190738    4.919004   16.951121    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804772    2.484193   16.917501    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.380109    4.905715   16.922637    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.984819    2.492461   16.922670    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543949    4.917864    9.983380    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.920328    7.381420    9.996235    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.373096    4.896008    9.901193    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.824177    7.380464    9.873396    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.235321    8.191730   12.312234    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805003    5.714794   12.311521    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377798    8.192996   12.308534    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972716    5.711891   12.317150    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374134    6.540541   14.624279    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806609    8.992649   14.645818    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.183433    6.562856   14.616152    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621760    9.034441   14.628204    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.393549    0.020300   17.039836    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.602584    7.350073   16.957647    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.542595   -0.011528   17.059135    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787222    7.331821   16.934066    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383230    0.011871   10.013304    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798560    2.431729   10.022598    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.848952    0.001603   10.011112    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.257283    2.457189   10.008725    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697098    3.268529   12.281044    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.254691    0.828889   12.309697    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196656    3.270264   12.315807    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785586    0.822246   12.322267    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.182850    1.627271   14.607892    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.610403    4.096033   14.632497    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.710507    1.614115   14.633474    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.160760    4.085346   14.632741    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.574075    4.916657   16.935767    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.129098    2.494304   17.086330    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693232    4.910579   16.972825    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.246408    2.459989   16.969080    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.230490    4.888319   10.008990    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.663779    7.382557    9.996488    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.678120    4.932890    9.976114    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117141    7.397931    9.984942    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523375    8.209278   12.317188    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.127550    5.733784   12.290144    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045766    8.218855   12.303743    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611400    5.741953   12.293705    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.051069    6.580099   14.646823    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.476746    9.026763   14.623777    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.566009    6.557448   14.633993    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.941162    8.994913   14.639300    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.669441   -0.031007   17.090410    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.978503    7.347238   16.943466    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861224    0.018767   16.939306    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.151003    7.358294   17.083878    ( 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 20:32:46  -186.207974  -2.83
iter:   2 20:36:07  -186.108634  -3.23  -2.62
iter:   3 20:39:27  -186.118441c -3.83  -2.86
iter:   4 20:42:49  -186.005578c -4.21  -2.72
iter:   5 20:46:06  -185.988959c -4.90  -3.06
iter:   6 20:49:24  -185.985588c -4.87  -3.33
iter:   7 20:52:43  -185.984737c -5.15  -3.48
iter:   8 20:56:04  -185.984350c -5.67  -3.60
iter:   9 20:59:25  -185.984093c -5.94  -3.67
iter:  10 21:02:44  -185.987708c -5.56  -3.70
iter:  11 21:06:10  -185.983874c -5.70  -3.51
iter:  12 21:09:31  -185.983480c -6.28  -3.87
iter:  13 21:12:53  -185.983557c -6.71  -4.00
iter:  14 21:16:13  -185.983461c -6.79  -4.05c
iter:  15 21:19:39  -185.983281c -6.62  -4.14c
iter:  16 21:23:03  -185.983512c -6.68  -4.18c
iter:  17 21:26:25  -185.983291c -7.10  -4.15c
iter:  18 21:29:41  -185.983218c -7.34  -4.37c
iter:  19 21:33:05  -185.983264c -7.46c -4.48c

Converged after 19 iterations.

Dipole moment: (-31.255051, -0.938505, -0.019240) |e|*Ang

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

Kinetic:       -342.066762
Potential:      +63.696823
External:        +0.000000
XC:             +98.680969
Entropy (-ST):   -3.572025
Local:           -4.508282
--------------------------
Free energy:   -187.769277
Extrapolated:  -185.983264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46355    1.42960
  0   478     -0.45963    1.41350
  0   479     -0.43507    1.30681
  0   480     -0.42226    1.24769

  1   477     -0.40485    1.16438
  1   478     -0.38578    1.07047
  1   479     -0.36690    0.97618
  1   480     -0.35618    0.92273


Fermi level: -0.37167

No gap

Forces in eV/Ang:
  0 Pd    0.01258    0.00377   -0.01273
  1 Au   -0.00889   -0.01284    0.00004
  2 Pd   -0.02006    0.00761   -0.00327
  3 Pd   -0.01842    0.01401   -0.02818
  4 Pd   -0.01862   -0.01252   -0.00761
  5 Pd   -0.03797   -0.00946    0.03567
  6 Pd   -0.03256   -0.01690    0.00610
  7 Pd   -0.01907    0.02043    0.03545
  8 Pd   -0.01927    0.00918    0.00269
  9 Pd   -0.02891    0.00055   -0.03229
 10 Pd   -0.00026    0.02011   -0.00676
 11 Pd    0.02184    0.03092   -0.04046
 12 Pd    0.02504    0.00006   -0.03483
 13 Pd   -0.00388   -0.03323   -0.00044
 14 Pd   -0.00658    0.00892   -0.03506
 15 Pd   -0.02587   -0.01396    0.01614
 16 Pd   -0.00506    0.00477   -0.02280
 17 Pd    0.01722    0.00124   -0.01948
 18 Au   -0.02040   -0.00100   -0.04071
 19 Au    0.00330    0.02409   -0.01852
 20 Pd    0.00521    0.02515    0.02344
 21 Pd    0.01375    0.02369   -0.03587
 22 Au    0.00178    0.03170    0.02719
 23 Pd   -0.05195    0.02017   -0.02425
 24 Pd   -0.00852    0.00540   -0.02924
 25 Pd    0.00474   -0.00602   -0.00369
 26 Pd    0.00027    0.00136   -0.02548
 27 Pd   -0.04084   -0.03685    0.01332
 28 Au   -0.01669   -0.00076    0.02215
 29 Pd   -0.00326    0.01685    0.01427
 30 Au    0.00150   -0.00804    0.02600
 31 Pd    0.00943    0.02448   -0.00899
 32 Pd   -0.00749   -0.01529    0.00659
 33 Pd    0.00725    0.02228   -0.02116
 34 Pd    0.01946   -0.00170    0.01472
 35 Pd    0.01547   -0.00587    0.00403
 36 Pd    0.00827   -0.03198    0.00438
 37 Pd    0.03967   -0.00457    0.02302
 38 Pd    0.04506    0.00243   -0.01343
 39 Pd    0.01206   -0.03021    0.02486
 40 Pd    0.02963   -0.00184    0.00725
 41 Au    0.00710   -0.00666   -0.01653
 42 Au   -0.00828    0.01460   -0.01346
 43 Pd    0.00577   -0.00884   -0.00278
 44 Pd   -0.02595   -0.01972   -0.01771
 45 Au    0.01256    0.02243    0.02081
 46 Pd    0.01395   -0.00237    0.01144
 47 Pd    0.01030    0.00608    0.00846
 48 Pd    0.01753    0.01804   -0.01874
 49 Pd   -0.02889   -0.01016    0.00108
 50 Pd    0.00844   -0.00852    0.00263
 51 Pd    0.01018   -0.01930    0.01269
 52 Pd    0.01946    0.00176    0.02915
 53 Au    0.01056   -0.00442    0.00689
 54 Pd   -0.02262   -0.00687    0.03447
 55 Pd    0.02183   -0.00531   -0.01201
 56 Au    0.00096   -0.01216    0.00222
 57 Pd    0.01745   -0.00169    0.02592
 58 Pd    0.00458   -0.01184    0.00444
 59 Pd    0.03085   -0.00884    0.00656
 60 Au   -0.00934   -0.00890    0.01979
 61 Pd   -0.01471    0.01915   -0.01195
 62 Pd    0.01274   -0.01370    0.01432
 63 Au   -0.00246   -0.01016    0.00738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679113    0.018045    9.997018    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122422    2.458485    9.872165    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573776   -0.000448   10.013587    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972311    2.437070   10.014734    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379148    3.269738   12.313966    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968073    0.817902   12.337575    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553430    3.255834   12.305012    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.146513    0.834357   12.304585    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.561618    1.642817   14.634782    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964944    4.096504   14.598881    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.378465    1.640033   14.619544    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769111    4.099527   14.605546    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.193176    4.918920   16.945233    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804622    2.481006   16.914131    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379735    4.906262   16.915807    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.981947    2.490843   16.922090    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543218    4.918072    9.978134    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.922145    7.381408    9.994058    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.371216    4.896532    9.887007    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.824965    7.383778    9.861317    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.233945    8.194815   12.312649    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805027    5.719714   12.297411    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.381260    8.197210   12.307960    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967029    5.713767   12.308521    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372359    6.542052   14.616019    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806184    8.994204   14.651397    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.183716    6.562923   14.609733    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.614983    9.031207   14.637130    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.391195    0.019565   17.049265    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.601415    7.352325   16.959105    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.541213   -0.011415   17.071718    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787428    7.334226   16.932200    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383218    0.010781   10.013423    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799105    2.433970   10.020324    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.850242    0.001422   10.012892    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.258481    2.456272   10.008494    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700183    3.262636   12.278556    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.260936    0.827991   12.314832    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202857    3.271004   12.315117    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785898    0.817505   12.326842    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.188235    1.626997   14.607191    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.613884    4.094940   14.629610    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.711987    1.614614   14.639677    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.160707    4.081608   14.633890    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.572110    4.913934   16.931667    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.129664    2.496391   17.099271    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694816    4.910265   16.973927    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.247884    2.460322   16.969730    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231811    4.889640   10.006019    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.661730    7.381839    9.994496    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.678838    4.932667    9.973082    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118106    7.396701    9.984323    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525949    8.209316   12.322326    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128052    5.733117   12.290615    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042241    8.217329   12.310082    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615938    5.741579   12.292822    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.053836    6.579373   14.650556    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.476800    9.024567   14.633761    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.563785    6.556855   14.635428    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948332    8.994365   14.642854    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.668371   -0.031539   17.104450    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977770    7.348589   16.942024    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862156    0.017180   16.939935    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.151113    7.356541   17.095138    ( 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 21:38:00  -186.225063  -2.91
iter:   2 21:41:24  -186.178145  -3.18  -2.62
iter:   3 21:44:52  -186.245192c -3.65  -2.76
iter:   4 21:48:17  -186.001867c -4.13  -2.59
iter:   5 21:51:43  -185.996273c -4.98  -3.20
iter:   6 21:55:06  -185.994077c -5.09  -3.38
iter:   7 21:58:30  -185.993217c -5.27  -3.52
iter:   8 22:01:57  -185.992942c -5.61  -3.65
iter:   9 22:05:21  -185.992650c -5.98  -3.75
iter:  10 22:08:45  -185.994051c -5.83  -3.75
iter:  11 22:12:08  -185.992521c -5.99  -3.68
iter:  12 22:15:29  -185.992284c -6.36  -3.96
iter:  13 22:18:53  -185.992327c -6.83  -4.07c
iter:  14 22:22:14  -185.992259c -6.93  -4.11c
iter:  15 22:25:41  -185.992111c -6.84  -4.19c
iter:  16 22:29:06  -185.992288c -6.89  -4.18c
iter:  17 22:32:29  -185.992093c -7.19  -4.20c
iter:  18 22:35:55  -185.992036c -7.33  -4.41c
iter:  19 22:39:21  -185.992077c -7.39  -4.49c
iter:  20 22:42:48  -185.992040c -7.44c -4.57c

Converged after 20 iterations.

Dipole moment: (-31.576324, -0.953333, -0.019316) |e|*Ang

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

Kinetic:       -343.593004
Potential:      +64.894852
External:        +0.000000
XC:             +99.016507
Entropy (-ST):   -3.566482
Local:           -4.527154
--------------------------
Free energy:   -187.775280
Extrapolated:  -185.992040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46484    1.42982
  0   478     -0.46067    1.41265
  0   479     -0.43608    1.30574
  0   480     -0.42348    1.24758

  1   477     -0.40646    1.16618
  1   478     -0.38719    1.07129
  1   479     -0.36805    0.97569
  1   480     -0.35666    0.91895


Fermi level: -0.37291

No gap

Forces in eV/Ang:
  0 Pd    0.01009   -0.00154   -0.01016
  1 Au   -0.00278   -0.00420    0.01535
  2 Pd   -0.01294    0.01253    0.00414
  3 Pd   -0.01333    0.00101   -0.01524
  4 Pd    0.00055   -0.00569   -0.01139
  5 Pd   -0.01555    0.00074    0.00915
  6 Pd   -0.00347    0.00193    0.00421
  7 Pd   -0.00970   -0.01214    0.03390
  8 Pd    0.00535   -0.00129   -0.01019
  9 Pd    0.00305   -0.00415   -0.01304
 10 Pd    0.00443    0.01736   -0.00631
 11 Pd    0.00246    0.00599   -0.03184
 12 Pd    0.01137    0.00230   -0.04364
 13 Pd   -0.00280   -0.01672   -0.01614
 14 Pd   -0.00279    0.00366   -0.05961
 15 Pd   -0.00856   -0.00415    0.01472
 16 Pd   -0.01607    0.00010   -0.01945
 17 Pd    0.01694    0.01095   -0.01557
 18 Au   -0.00610   -0.00017   -0.01284
 19 Au   -0.00639    0.01351    0.00427
 20 Pd    0.00524    0.01473    0.01561
 21 Pd    0.00608    0.00037   -0.01317
 22 Au   -0.00612    0.00895    0.00669
 23 Pd   -0.01582    0.01167   -0.01577
 24 Pd    0.00064   -0.01422   -0.01730
 25 Pd    0.00682   -0.00642   -0.01397
 26 Pd   -0.00294   -0.00490   -0.01407
 27 Pd   -0.01014   -0.01820    0.00072
 28 Au   -0.00552    0.00150    0.00379
 29 Pd    0.00145    0.00070    0.01659
 30 Au   -0.00672   -0.00018    0.01938
 31 Pd    0.00615    0.00421   -0.01679
 32 Pd   -0.00954   -0.01195    0.04012
 33 Pd    0.00756    0.01247    0.00273
 34 Pd    0.01435    0.00051    0.03523
 35 Pd    0.00791   -0.00450    0.00519
 36 Pd   -0.00065    0.00638    0.00508
 37 Pd    0.00618   -0.00571   -0.00329
 38 Pd    0.00614   -0.00505   -0.03640
 39 Pd    0.01535   -0.00119    0.00691
 40 Pd   -0.00205   -0.00610    0.01566
 41 Au    0.00735    0.00671   -0.00244
 42 Au   -0.00814    0.00938    0.00170
 43 Pd   -0.00879    0.00405   -0.01162
 44 Pd   -0.01074   -0.00364   -0.00799
 45 Au   -0.00272   -0.00110    0.00532
 46 Pd    0.00250    0.00123    0.00843
 47 Pd    0.00752    0.00508    0.00984
 48 Pd    0.01386    0.01504   -0.02249
 49 Pd   -0.01739   -0.00523    0.01521
 50 Pd    0.01178   -0.01061    0.01521
 51 Pd    0.00349   -0.00946    0.03895
 52 Pd    0.00738    0.00716    0.01499
 53 Au    0.00033   -0.00910   -0.00528
 54 Pd   -0.00490    0.00324    0.01521
 55 Pd    0.00393   -0.00750   -0.02296
 56 Au   -0.01777   -0.01558    0.00795
 57 Pd    0.01802    0.01693    0.00481
 58 Pd    0.01955   -0.00561    0.00383
 59 Pd   -0.00051   -0.00375    0.00892
 60 Au    0.00094    0.00546   -0.00011
 61 Pd   -0.01105    0.00539   -0.01035
 62 Pd    0.00578   -0.00813    0.02335
 63 Au   -0.00691   -0.00389   -0.01084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.680931    0.018446    9.995076    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121342    2.457725    9.867980    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571580    0.001615   10.014121    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969850    2.437844   10.011018    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378334    3.269375   12.309223    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963863    0.817370   12.342636    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549569    3.254433   12.303014    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.143992    0.835095   12.310161    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.559291    1.642577   14.638041    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963248    4.095775   14.592280    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.378893    1.642003   14.619669    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770786    4.102612   14.596524    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.195665    4.919091   16.936589    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804213    2.477586   16.910028    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379400    4.906849   16.904705    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.979587    2.489303   16.923570    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540581    4.918065    9.972949    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.925418    7.382760    9.991078    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.369961    4.897014    9.878203    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.824232    7.386835    9.855580    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.233375    8.197952   12.314637    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805385    5.722137   12.287665    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.382523    8.200267   12.308070    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962767    5.716034   12.301524    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371642    6.541172   14.608982    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806552    8.994661   14.652739    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.183966    6.562189   14.604376    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.610692    9.027595   14.642557    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.389187    0.019144   17.054492    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.601288    7.353541   16.961810    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539488   -0.011064   17.080985    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788126    7.335907   16.929267    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382121    0.008854   10.018562    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800173    2.436685   10.019645    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852501    0.001398   10.018160    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.260078    2.455297   10.008653    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701860    3.260772   12.278183    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264981    0.826596   12.317381    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206220    3.270977   12.310185    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787876    0.815324   12.330116    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.190748    1.626059   14.608818    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.617376    4.095405   14.627852    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.712015    1.616170   14.643922    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.158705    4.079964   14.633092    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.569833    4.912260   16.928766    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.129120    2.496689   17.106647    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695791    4.910308   16.975125    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.249864    2.461054   16.971105    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.233748    4.892201   10.001446    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.658760    7.380875    9.995155    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680933    4.931209    9.973205    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118882    7.394981    9.988942    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528270    8.210057   12.326998    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128212    5.731454   12.290168    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040053    8.216765   12.315486    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.618718    5.740378   12.289889    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052887    6.576832   14.653970    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478714    9.025471   14.640061    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.564633    6.556149   14.636524    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952012    8.993941   14.645854    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.668305   -0.030668   17.111940    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.976167    7.349874   16.940298    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863200    0.015334   16.943279    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.149982    7.355330   17.099655    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:47:45  -186.097881  -3.15
iter:   2 22:51:09  -186.042209  -3.50  -2.79
iter:   3 22:54:37  -186.006404c -4.35  -3.10
iter:   4 22:58:04  -186.005248c -4.79  -3.23
iter:   5 23:01:27  -185.998556c -5.11  -3.24
iter:   6 23:04:53  -185.997204c -5.40  -3.49
iter:   7 23:08:22  -185.996734c -5.41  -3.62
iter:   8 23:11:47  -185.996593c -5.81  -3.79
iter:   9 23:15:14  -185.996523c -6.23  -3.91
iter:  10 23:18:37  -185.996737c -6.14  -3.96
iter:  11 23:22:04  -185.996622c -6.28  -3.83
iter:  12 23:25:31  -185.996335c -6.62  -4.09c
iter:  13 23:29:02  -185.996386c -6.96  -4.19c
iter:  14 23:32:28  -185.996327c -7.16  -4.23c
iter:  15 23:35:55  -185.996328c -7.08  -4.33c
iter:  16 23:39:23  -185.996250c -7.11  -4.43c
iter:  17 23:42:49  -185.996319c -7.34  -4.35c
iter:  18 23:46:17  -185.996225c -7.57c -4.54c

Converged after 18 iterations.

Dipole moment: (-31.636126, -1.015035, -0.019589) |e|*Ang

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

Kinetic:       -344.299087
Potential:      +65.460564
External:        +0.000000
XC:             +99.147712
Entropy (-ST):   -3.563503
Local:           -4.523662
--------------------------
Free energy:   -187.777976
Extrapolated:  -185.996225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46603    1.43120
  0   478     -0.46132    1.41183
  0   479     -0.43654    1.30401
  0   480     -0.42409    1.24650

  1   477     -0.40754    1.16734
  1   478     -0.38872    1.07471
  1   479     -0.36903    0.97637
  1   480     -0.35730    0.91793


Fermi level: -0.37375

No gap

Forces in eV/Ang:
  0 Pd    0.00754    0.00140   -0.00351
  1 Au    0.00145   -0.00548    0.02487
  2 Pd   -0.00293    0.00924    0.01301
  3 Pd   -0.00174   -0.00754    0.00274
  4 Pd    0.00009   -0.00123   -0.01432
  5 Pd    0.01138    0.01378   -0.01129
  6 Pd    0.02268    0.00664    0.00036
  7 Pd   -0.00007   -0.01415    0.01066
  8 Pd    0.02101   -0.00067   -0.00469
  9 Pd    0.00700   -0.00962    0.00244
 10 Pd   -0.00326    0.00239   -0.00702
 11 Pd    0.00338   -0.02154   -0.02128
 12 Pd   -0.01180   -0.00034   -0.02766
 13 Pd   -0.00059    0.00998   -0.01463
 14 Pd    0.00106   -0.00365   -0.04775
 15 Pd    0.00138    0.00917    0.00363
 16 Pd   -0.00501    0.00041   -0.01132
 17 Pd    0.00137    0.01013   -0.00739
 18 Au   -0.00330   -0.00020    0.00477
 19 Au   -0.00389    0.00362    0.01529
 20 Pd    0.00616   -0.00546   -0.00404
 21 Pd   -0.00126   -0.00915    0.00061
 22 Au   -0.00920   -0.01656   -0.00853
 23 Pd    0.01330   -0.00126   -0.00788
 24 Pd    0.00556   -0.01062   -0.00666
 25 Pd    0.00026   -0.00610    0.00003
 26 Pd   -0.00946   -0.00419   -0.00456
 27 Pd    0.02176    0.00750   -0.00007
 28 Au    0.00082    0.00299   -0.01040
 29 Pd   -0.00468   -0.00588    0.01447
 30 Au   -0.00562    0.00021    0.00159
 31 Pd   -0.00318   -0.01075   -0.02189
 32 Pd   -0.00524   -0.00232    0.04634
 33 Pd   -0.00283   -0.00848    0.00589
 34 Pd   -0.00186   -0.00166    0.02778
 35 Pd    0.00472   -0.00374    0.00052
 36 Pd   -0.01045    0.01138    0.00515
 37 Pd   -0.01080    0.00888   -0.00694
 38 Pd   -0.00986   -0.00745   -0.01660
 39 Pd    0.00126    0.01887   -0.00114
 40 Pd   -0.00910    0.00883    0.00808
 41 Au   -0.01795   -0.00977   -0.00956
 42 Au   -0.00813   -0.00487    0.00747
 43 Pd    0.00769    0.01085   -0.00502
 44 Pd    0.00503    0.00078   -0.00454
 45 Au   -0.00071   -0.00328   -0.00758
 46 Pd   -0.00149   -0.00270    0.01399
 47 Pd   -0.00651    0.00565    0.00955
 48 Pd    0.00544    0.01036   -0.02478
 49 Pd   -0.00225    0.00736    0.01958
 50 Pd    0.00523   -0.00607    0.00827
 51 Pd   -0.00026    0.01055    0.03833
 52 Pd   -0.00851   -0.00511    0.00498
 53 Au    0.00054    0.00810    0.01334
 54 Pd    0.01255    0.00423    0.01430
 55 Pd   -0.01486    0.00026   -0.01476
 56 Au    0.00189    0.01156   -0.00717
 57 Pd   -0.00215    0.00537   -0.00992
 58 Pd    0.00777   -0.00460   -0.00605
 59 Pd   -0.01172    0.00226    0.01148
 60 Au    0.00386   -0.00055   -0.01508
 61 Pd    0.00388   -0.00770   -0.00612
 62 Pd   -0.00063   -0.00082    0.02503
 63 Au   -0.00342    0.00139   -0.01941

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    75.656    75.655   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    394.295   394.295   1.1% |
Hamiltonian:                                43.777     0.229   0.0% |
 Atomic:                                     7.271     4.738   0.0% |
  XC Correction:                             2.533     2.533   0.0% |
 Calculate atomic Hamiltonians:             27.879    27.879   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.136     0.136   0.0% |
 XC 3D grid:                                 8.257     8.257   0.0% |
LCAO initialization:                       295.004     0.431   0.0% |
 LCAO eigensolver:                          12.638     0.003   0.0% |
  Calculate projections:                     0.207     0.207   0.0% |
  DenseAtomicCorrection:                     0.179     0.179   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           2.580     2.580   0.0% |
  Potential matrix:                          9.547     9.547   0.0% |
  Sum over cells:                            0.101     0.101   0.0% |
 LCAO to grid:                             278.856   278.856   0.8% |
 Set positions (LCAO WFS):                   3.079     0.918   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.536     1.536   0.0% |
  ST tci:                                    0.508     0.508   0.0% |
  mktci:                                     0.114     0.114   0.0% |
PWDescriptor:                                0.790     0.790   0.0% |
Redistribute:                                0.114     0.114   0.0% |
SCF-cycle:                               34467.434  1320.634   3.7% ||
 Davidson:                               30014.509  6542.773  18.5% |------|
  Apply H:                                2192.667  2148.063   6.1% |-|
   HMM T:                                   44.605    44.605   0.1% |
  Subspace diag:                          4766.743     0.060   0.0% |
   calc_h_matrix:                         3130.158   960.173   2.7% ||
    Apply H:                              2169.985  2123.217   6.0% |-|
     HMM T:                                 46.768    46.768   0.1% |
   diagonalize:                             82.095    82.095   0.2% |
   rotate_psi:                            1554.430  1554.430   4.4% |-|
  calc. matrices:                        10396.299  6092.011  17.2% |------|
   Apply H:                               4304.288  4217.353  11.9% |----|
    HMM T:                                  86.936    86.936   0.2% |
  diagonalize:                            2899.173  2899.173   8.2% |--|
  rotate_psi:                             3216.854  3216.854   9.1% |---|
 Density:                                 1942.753     0.012   0.0% |
  Atomic density matrices:                   4.394     4.394   0.0% |
  Mix:                                     729.193   729.193   2.1% ||
  Multipole moments:                         0.232     0.232   0.0% |
  Pseudo density:                         1208.921  1208.910   3.4% ||
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                             1071.610     4.481   0.0% |
  Atomic:                                  217.249   157.116   0.4% |
   XC Correction:                           60.134    60.134   0.2% |
  Calculate atomic Hamiltonians:           655.187   655.187   1.9% ||
  Communicate:                               1.652     1.652   0.0% |
  Poisson:                                   2.681     2.681   0.0% |
  XC 3D grid:                              190.360   190.360   0.5% |
 Orthonormalize:                           117.929     0.004   0.0% |
  calc_s_matrix:                            19.907    19.907   0.1% |
  inverse-cholesky:                          1.547     1.547   0.0% |
  projections:                              63.937    63.937   0.2% |
  rotate_psi_s:                             32.535    32.535   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     133.320   133.320   0.4% |
-------------------------------------------------------------------
Total:                                             35410.393 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 23:47:16 2023
