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

User:   lacmarco@node499.cluster
Date:   Wed Mar 29 07:39:50 2023
Arch:   x86_64
Pid:    41730
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: 251.63 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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 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 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 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 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 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 Au    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 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 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 Au     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 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    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 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:47:08  -239.034036
iter:   2 07:49:55  -223.608287  -1.32  -1.20
iter:   3 07:52:40  -246.336362  -1.27  -1.26
iter:   4 07:55:27  -207.087509  -1.17  -1.22
iter:   5 07:58:14  -199.034221  -0.78  -1.41
iter:   6 08:01:01  -190.766312  -1.87  -1.73
iter:   7 08:03:50  -187.864038  -2.31  -1.79
iter:   8 08:06:38  -185.712230  -2.09  -1.85
iter:   9 08:09:27  -185.862379  -2.15  -1.96
iter:  10 08:12:15  -186.313465  -2.75  -2.07
iter:  11 08:15:04  -185.065482  -3.03  -2.02
iter:  12 08:17:55  -184.896011  -3.29  -2.18
iter:  13 08:20:45  -184.745166c -3.12  -2.27
iter:  14 08:23:33  -184.662282c -3.42  -2.42
iter:  15 08:26:19  -184.640968c -3.68  -2.48
iter:  16 08:29:07  -185.143373  -3.45  -2.53
iter:  17 08:31:56  -184.528638  -3.53  -2.36
iter:  18 08:34:44  -184.518190  -3.60  -2.75
iter:  19 08:37:31  -184.489489c -4.31  -2.94
iter:  20 08:40:19  -184.486542c -4.86  -3.12
iter:  21 08:43:07  -184.486044c -5.01  -3.20
iter:  22 08:45:54  -184.503223c -4.65  -3.21
iter:  23 08:48:41  -184.483086c -5.03  -3.11
iter:  24 08:51:29  -184.482849c -5.44  -3.34
iter:  25 08:54:17  -184.482141c -5.66  -3.41
iter:  26 08:57:04  -184.482426c -5.55  -3.51
iter:  27 08:59:55  -184.482068c -5.90  -3.60
iter:  28 09:02:41  -184.483129c -5.82  -3.64
iter:  29 09:05:29  -184.482441c -6.04  -3.68
iter:  30 09:08:16  -184.482405c -6.08  -3.64
iter:  31 09:11:01  -184.482690c -6.20  -3.86
iter:  32 09:13:46  -184.482564c -6.50  -3.92
iter:  33 09:16:33  -184.482337c -6.71  -4.02c
iter:  34 09:19:18  -184.482501c -6.83  -4.05c
iter:  35 09:22:06  -184.482077c -6.76  -4.14c
iter:  36 09:24:52  -184.482250c -7.19  -4.12c
iter:  37 09:27:39  -184.482135c -7.49c -4.29c

Converged after 37 iterations.

Dipole moment: (-29.669773, 2.367524, -0.007700) |e|*Ang

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

Kinetic:       -304.332475
Potential:      +33.469073
External:        +0.000000
XC:             +92.633359
Entropy (-ST):   -3.545026
Local:           -4.479579
--------------------------
Free energy:   -186.254648
Extrapolated:  -184.482135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44793    1.45066
  0   478     -0.43218    1.38574
  0   479     -0.42391    1.34998
  0   480     -0.40780    1.27741

  1   477     -0.36318    1.06169
  1   478     -0.35756    1.03363
  1   479     -0.34543    0.97302
  1   480     -0.33673    0.92965


Fermi level: -0.35083

No gap

Forces in eV/Ang:
  0 Pd    0.14919   -0.01314    0.10051
  1 Pd   -0.03892    0.01179    0.08792
  2 Pd   -0.21164   -0.06062   -0.06927
  3 Pd   -0.05597    0.22501   -0.04613
  4 Pd    0.14366    0.14959   -0.08854
  5 Au   -0.26425    0.29871    0.17917
  6 Pd   -0.14095    0.11929   -0.10185
  7 Pd   -0.07696    0.05086   -0.28459
  8 Pd   -0.00479   -0.05527   -0.08360
  9 Au    0.15900    0.10584   -0.43887
 10 Pd   -0.00165   -0.00101   -0.04059
 11 Pd    0.09456    0.16898   -0.12456
 12 Pd   -0.08194    0.13418   -0.08401
 13 Pd   -0.04417    0.06493    0.10932
 14 Pd    0.30114    0.17612    0.06692
 15 Au    0.09544   -0.32879    0.61643
 16 Pd    0.00016    0.01049    0.13697
 17 Pd    0.06342   -0.11370    0.08288
 18 Pd   -0.00083   -0.01184    0.13978
 19 Pd    0.03867    0.00180    0.12003
 20 Pd   -0.22456   -0.21653   -0.07802
 21 Pd    0.02529   -0.01000    0.04996
 22 Pd    0.02311   -0.12220   -0.25577
 23 Pd    0.00267    0.06911   -0.10512
 24 Pd    0.11831   -0.13632   -0.10545
 25 Au    0.33565   -0.21149    0.01954
 26 Pd    0.05633   -0.15770   -0.06372
 27 Pd   -0.07977   -0.05957    0.22914
 28 Pd   -0.04162   -0.07047    0.04797
 29 Pd    0.00361   -0.05565   -0.11276
 30 Pd    0.01518   -0.06367    0.05668
 31 Pd    0.00203   -0.12074    0.01454
 32 Au   -0.07923    0.06318   -0.81536
 33 Pd    0.03171    0.25201    0.02640
 34 Au    0.20353    0.00774   -0.44576
 35 Pd    0.06743    0.14853    0.09834
 36 Pd    0.02966    0.10253   -0.12495
 37 Pd    0.10763    0.08039   -0.28723
 38 Pd   -0.02728    0.13152   -0.09333
 39 Pd    0.15951    0.34416    0.02021
 40 Au   -0.40062    0.33585   -0.22018
 41 Pd    0.00203    0.40547   -0.21927
 42 Au    0.40056    0.33055   -0.21738
 43 Pd   -0.20342    0.10655   -0.26354
 44 Au   -0.23131    0.25287    0.62031
 45 Pd   -0.02674   -0.04735    0.14457
 46 Pd   -0.06355    0.11810   -0.03648
 47 Au    0.00336    0.15836    0.82703
 48 Pd    0.00478    0.02090    0.11869
 49 Pd   -0.13796   -0.19548   -0.07955
 50 Pd   -0.00590    0.00760    0.09273
 51 Pd    0.05607   -0.29256   -0.09783
 52 Pd    0.20840   -0.26142   -0.12382
 53 Pd    0.07024   -0.15035    0.04289
 54 Au   -0.01175   -0.47318    0.04337
 55 Pd   -0.10440   -0.15163    0.05069
 56 Pd   -0.11206   -0.22163    0.07359
 57 Au   -0.22964   -0.15225    0.21886
 58 Pd   -0.08073   -0.03968   -0.19592
 59 Au    0.00539   -0.44595   -0.00810
 60 Pd    0.08196   -0.11671    0.33559
 61 Pd    0.06757    0.03234    0.09059
 62 Pd   -0.07580   -0.12431    0.33429
 63 Pd   -0.08078   -0.00488    0.05304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717191   -0.001314   10.010051    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117144    2.458551   10.008792    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518637   -0.006062    9.993073    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952968    2.479874    9.995387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391695    3.291455   12.307979    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.932140    0.848995   12.334749    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.525705    3.288425   12.306647    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113341    0.824210   12.288374    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539322    1.632721   14.625305    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.974465    4.106204   14.589778    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377164    1.638147   14.629606    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805549    4.112518   14.621209    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206664    4.928162   16.942097    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791677    2.463865   16.961430    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.407443    4.932357   16.957190    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.968109    2.424493   17.012140    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539816    4.915794   10.013697    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964907    7.360746   10.008288    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377246    4.913560   10.013978    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.799961    7.372297   10.012003    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.192402    8.169588   12.309031    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798623    5.732868   12.321828    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379640    8.179020   12.291255    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958832    5.740779   12.306320    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389161    6.539360   14.623120    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.829659    8.989215   14.635620    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220491    6.537222   14.627293    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625646    9.004408   14.656579    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373168   -0.007047   16.955294    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633984    7.366551   16.939222    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541319   -0.006367   16.956166    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796297    7.360042   16.951952    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.369407    0.006318    9.918464    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799265    2.482573   10.002640    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.885096    0.000774    9.955424    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290251    2.472225   10.009834    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705238    3.286749   12.304337    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294271    0.827163   12.288110    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212130    3.289648   12.307500    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.812045    0.853540   12.318853    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.174796    1.671833   14.611647    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633826    4.136167   14.611738    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.742328    1.671303   14.611927    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.100694    4.106276   14.607311    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.516670    4.940031   17.012529    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118363    2.452637   16.964955    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695917    4.926554   16.946850    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283843    2.473208   17.033201    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215336    4.916834   10.011869    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.619826    7.352568    9.992045    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701682    4.915504   10.009273    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126643    7.342860    9.990217    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.560641    8.165098   12.304450    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128060    5.718833   12.321121    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.051212    8.143922   12.321169    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623183    5.718705   12.321901    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041181    6.530829   14.641024    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.448188    8.995140   14.655551    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531728    6.549024   14.614073    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.959104    8.965769   14.632855    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710467   -0.011671   16.984056    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.965322    7.375350   16.959557    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857163   -0.012431   16.983927    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112958    7.371628   16.955802    ( 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 09:31:45  -200.880844  -1.37
iter:   2 09:34:36  -236.971750  -1.19  -1.73
iter:   3 09:37:26  -188.082201  -1.78  -1.49
iter:   4 09:40:17  -185.553125  -2.43  -2.12
iter:   5 09:43:05  -185.145764  -3.05  -2.35
iter:   6 09:45:54  -185.300221c -2.91  -2.47
iter:   7 09:48:43  -185.016133c -3.54  -2.40
iter:   8 09:51:31  -184.896477c -3.56  -2.56
iter:   9 09:54:18  -184.844254c -3.80  -2.73
iter:  10 09:57:07  -184.839759c -4.33  -2.95
iter:  11 09:59:55  -184.834849c -4.82  -3.03
iter:  12 10:02:44  -184.830012c -4.71  -3.08
iter:  13 10:05:32  -184.835290c -4.52  -3.21
iter:  14 10:08:21  -184.836922c -4.94  -3.15
iter:  15 10:11:09  -184.827330c -5.17  -3.19
iter:  16 10:13:59  -184.826458c -5.53  -3.40
iter:  17 10:16:46  -184.825771c -5.61  -3.47
iter:  18 10:19:33  -184.825049c -5.61  -3.54
iter:  19 10:22:21  -184.824788c -5.80  -3.61
iter:  20 10:25:12  -184.829182c -5.65  -3.62
iter:  21 10:28:04  -184.824468c -5.76  -3.44
iter:  22 10:30:52  -184.824423c -5.96  -3.79
iter:  23 10:33:43  -184.824546c -5.95  -3.91
iter:  24 10:36:31  -184.824484c -6.61  -4.03c
iter:  25 10:39:19  -184.824487c -6.88  -4.08c
iter:  26 10:42:09  -184.825131c -6.74  -4.13c
iter:  27 10:44:58  -184.824527c -6.87  -3.95
iter:  28 10:47:47  -184.824637c -7.02  -4.18c
iter:  29 10:50:37  -184.824756c -7.19  -4.28c
iter:  30 10:53:28  -184.824745c -7.34  -4.37c
iter:  31 10:56:17  -184.824787c -7.48c -4.44c

Converged after 31 iterations.

Dipole moment: (-23.268372, 4.170881, -0.020596) |e|*Ang

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

Kinetic:       -317.935010
Potential:      +44.760784
External:        +0.000000
XC:             +94.593703
Entropy (-ST):   -3.555393
Local:           -4.466567
--------------------------
Free energy:   -186.602483
Extrapolated:  -184.824787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45562    1.45194
  0   478     -0.44015    1.38826
  0   479     -0.43057    1.34686
  0   480     -0.41511    1.27713

  1   477     -0.37107    1.06427
  1   478     -0.36476    1.03279
  1   479     -0.35421    0.98008
  1   480     -0.34586    0.93839


Fermi level: -0.35819

No gap

Forces in eV/Ang:
  0 Pd    0.05937   -0.02108   -0.03633
  1 Pd   -0.01231    0.03623   -0.01682
  2 Pd   -0.00513   -0.02796   -0.02773
  3 Pd   -0.02845    0.07694   -0.01064
  4 Pd    0.05539    0.06040   -0.08942
  5 Au    0.10451   -0.12796   -0.15474
  6 Pd   -0.06495    0.07769   -0.05260
  7 Pd   -0.05446   -0.04591   -0.08145
  8 Pd    0.07949    0.11630    0.13189
  9 Au   -0.09320   -0.05481    0.21531
 10 Pd   -0.13056    0.05535    0.08830
 11 Pd    0.01907    0.09664   -0.01868
 12 Pd   -0.00304    0.04041   -0.04865
 13 Pd    0.00684    0.03168    0.05075
 14 Pd    0.00118    0.00197   -0.02569
 15 Au   -0.01986    0.08134    0.20758
 16 Pd   -0.00497    0.00119    0.03688
 17 Pd    0.04541   -0.06610   -0.04601
 18 Pd    0.01601    0.03587    0.05163
 19 Pd    0.01377   -0.05345   -0.00405
 20 Pd    0.02081   -0.03558   -0.04276
 21 Pd   -0.00440   -0.00593   -0.00159
 22 Pd    0.02591   -0.01117   -0.02544
 23 Pd    0.03733    0.02044   -0.08208
 24 Pd    0.07328   -0.04443   -0.05116
 25 Au   -0.07201   -0.01278   -0.01307
 26 Pd    0.02727   -0.03915   -0.03907
 27 Pd    0.02385   -0.05469   -0.00377
 28 Pd   -0.00549   -0.04992    0.10449
 29 Pd   -0.02221   -0.03594   -0.03453
 30 Pd   -0.03085   -0.04992    0.09425
 31 Pd    0.01380   -0.03739    0.01875
 32 Au   -0.04386   -0.00734   -0.20903
 33 Pd    0.02039    0.07774   -0.02046
 34 Au   -0.01030   -0.01940   -0.22433
 35 Pd    0.03561    0.10298    0.01712
 36 Pd   -0.04552    0.06507   -0.10070
 37 Pd    0.00866   -0.01319    0.01011
 38 Pd    0.05612    0.10156   -0.07341
 39 Pd   -0.06341   -0.11649   -0.24143
 40 Au    0.27542    0.00742    0.17451
 41 Pd   -0.02293   -0.05535    0.03513
 42 Au   -0.21800   -0.06180    0.10813
 43 Pd    0.10114    0.11324    0.04930
 44 Au    0.05243   -0.03897    0.16609
 45 Pd    0.02350    0.01311    0.04640
 46 Pd   -0.06209    0.01429   -0.01864
 47 Au   -0.02073   -0.01037    0.22145
 48 Pd   -0.00847    0.03483    0.04561
 49 Pd   -0.03956   -0.06617   -0.03325
 50 Pd   -0.00223    0.01891    0.04452
 51 Pd    0.00378   -0.08538   -0.05021
 52 Pd   -0.01734    0.03796   -0.11562
 53 Pd    0.01203   -0.07094   -0.00430
 54 Au   -0.03484    0.11717   -0.13973
 55 Pd   -0.05155   -0.06557   -0.04738
 56 Pd   -0.02716   -0.05991    0.03806
 57 Au   -0.00468   -0.01285   -0.02682
 58 Pd   -0.07174   -0.16098    0.03165
 59 Au    0.06467    0.19385    0.01408
 60 Pd    0.00701   -0.00307    0.03232
 61 Pd    0.03014   -0.02877    0.05860
 62 Pd    0.01767    0.01921    0.07357
 63 Pd   -0.04398    0.00188    0.06617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.725932   -0.003747   10.007929    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115198    2.462551   10.008506    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514538   -0.010017    9.988998    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949041    2.491734    9.993495    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.399926    3.300311   12.297105    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.938662    0.840591   12.321523    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.516517    3.298586   12.299414    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106330    0.820247   12.275037    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547583    1.643996   14.637741    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.967360    4.102233   14.604991    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363434    1.643939   14.638190    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.809142    4.125503   14.617153    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204967    4.934661   16.935578    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791652    2.468283   16.968595    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.412633    4.935526   16.955619    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.967630    2.427498   17.044297    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539297    4.916095   10.019871    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970739    7.351896   10.004854    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378912    4.917126   10.021748    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.802056    7.366717   10.013597    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.190807    8.162210   12.303231    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798586    5.732078   12.322502    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382748    8.175792   12.284282    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962794    5.744087   12.295937    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.398842    6.532403   14.615977    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.827749    8.984316   14.634577    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224301    6.530461   14.622122    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626806    8.997666   14.660038    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.371892   -0.013471   16.967067    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631714    7.361844   16.933700    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.538337   -0.012677   16.967010    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797780    7.354086   16.954165    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.363470    0.006611    9.882808    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801938    2.494972   10.000936    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.887439   -0.001132    9.924381    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295122    2.485531   10.013286    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700959    3.295303   12.291666    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296990    0.827131   12.284339    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217561    3.302520   12.298225    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.808073    0.847105   12.293855    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.196960    1.678262   14.626257    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631453    4.137180   14.611735    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.726188    1.670378   14.619618    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107886    4.119952   14.608051    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.518280    4.940196   17.040396    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120379    2.453216   16.972257    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688331    4.930040   16.944280    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.281724    2.474784   17.070357    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214527    4.920840   10.018653    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613353    7.342335    9.987216    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701348    4.917616   10.015506    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127983    7.328978    9.983301    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.562327    8.164684   12.290232    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130505    5.708858   12.321392    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.047358    8.148258   12.307234    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.616016    5.709273   12.317782    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.036446    6.520813   14.646256    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.443833    8.991229   14.656418    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522841    6.531461   14.614098    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.965982    8.978610   14.634197    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712582   -0.013957   16.993094    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969621    7.372875   16.967231    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857742   -0.012507   16.997272    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106983    7.371743   16.963639    ( 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 11:00:24  -188.891217  -2.10
iter:   2 11:03:13  -206.618136  -1.70  -2.03
iter:   3 11:06:02  -186.115250  -2.21  -1.70
iter:   4 11:08:49  -185.061327  -2.94  -2.37
iter:   5 11:11:38  -184.951610  -3.55  -2.71
iter:   6 11:14:27  -184.924830c -3.96  -2.83
iter:   7 11:17:13  -184.902866c -4.44  -2.95
iter:   8 11:20:03  -184.899529c -4.53  -3.10
iter:   9 11:22:52  -184.892357c -4.67  -3.16
iter:  10 11:25:42  -184.892048c -5.06  -3.35
iter:  11 11:28:33  -184.890983c -5.42  -3.44
iter:  12 11:31:22  -184.890168c -5.20  -3.53
iter:  13 11:34:13  -184.890741c -5.81  -3.70
iter:  14 11:37:04  -184.890027c -6.09  -3.72
iter:  15 11:39:55  -184.889333c -6.03  -3.73
iter:  16 11:42:43  -184.889419c -6.00  -3.91
iter:  17 11:45:32  -184.888998c -6.41  -4.12c
iter:  18 11:48:17  -184.888932c -6.80  -4.22c
iter:  19 11:51:06  -184.889074c -6.93  -4.27c
iter:  20 11:53:55  -184.888914c -7.17  -4.30c
iter:  21 11:56:47  -184.888945c -7.22  -4.34c
iter:  22 11:59:34  -184.889042c -7.21  -4.48c
iter:  23 12:02:21  -184.889017c -7.68c -4.55c

Converged after 23 iterations.

Dipole moment: (-23.804694, 5.123727, -0.024929) |e|*Ang

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

Kinetic:       -323.640219
Potential:      +49.470851
External:        +0.000000
XC:             +95.603235
Entropy (-ST):   -3.558834
Local:           -4.543467
--------------------------
Free energy:   -186.668434
Extrapolated:  -184.889017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46026    1.45305
  0   478     -0.44408    1.38647
  0   479     -0.43360    1.34099
  0   480     -0.41771    1.26900

  1   477     -0.37554    1.06483
  1   478     -0.36962    1.03533
  1   479     -0.35947    0.98458
  1   480     -0.35110    0.94280


Fermi level: -0.36256

No gap

Forces in eV/Ang:
  0 Pd   -0.01911   -0.01753   -0.07689
  1 Pd    0.00493    0.01317   -0.06112
  2 Pd    0.04286   -0.01083   -0.04298
  3 Pd   -0.00956    0.01382   -0.01077
  4 Pd   -0.03524   -0.02438    0.04970
  5 Au    0.02851   -0.02597   -0.07231
  6 Pd    0.04128   -0.05942    0.04519
  7 Pd    0.02462    0.01323    0.08360
  8 Pd   -0.03541    0.01337    0.04174
  9 Au   -0.01755   -0.01835    0.12155
 10 Pd    0.04621    0.02015    0.03140
 11 Pd   -0.01882   -0.07446   -0.01169
 12 Pd    0.00939   -0.01053   -0.00117
 13 Pd    0.00168    0.01192    0.00803
 14 Pd   -0.03987   -0.02273   -0.00640
 15 Au   -0.00650    0.05443    0.15185
 16 Pd   -0.00066    0.00603   -0.04109
 17 Pd    0.02045   -0.00372   -0.08786
 18 Pd    0.01653    0.03141   -0.03889
 19 Pd    0.00144   -0.03999   -0.05345
 20 Pd    0.05192    0.01174   -0.00049
 21 Pd   -0.01042    0.02541   -0.01141
 22 Pd   -0.01100    0.00985    0.03055
 23 Pd    0.01421   -0.01486    0.05803
 24 Pd   -0.05782    0.03080   -0.02084
 25 Au   -0.01851    0.07300   -0.01002
 26 Pd    0.01720    0.04400   -0.04030
 27 Pd   -0.00234   -0.00470   -0.04851
 28 Pd   -0.00632   -0.00912    0.06793
 29 Pd   -0.02742   -0.00733    0.01085
 30 Pd   -0.01799   -0.02641    0.04886
 31 Pd    0.00517    0.00288    0.00961
 32 Au   -0.01668   -0.01292   -0.14207
 33 Pd    0.01568   -0.00165   -0.06176
 34 Au   -0.00198   -0.00132   -0.13728
 35 Pd   -0.00028    0.00973   -0.03765
 36 Pd   -0.00735   -0.03013    0.06165
 37 Pd   -0.06671   -0.01146   -0.02366
 38 Pd    0.00276   -0.06988    0.04278
 39 Pd    0.00771   -0.05737   -0.07714
 40 Au   -0.01785   -0.03137    0.04520
 41 Pd    0.02957   -0.11630    0.06672
 42 Au    0.00694    0.02723    0.07887
 43 Pd    0.01293   -0.06326    0.09638
 44 Au    0.03556   -0.02792    0.11333
 45 Pd   -0.00767    0.01926    0.00858
 46 Pd   -0.01618   -0.03608    0.01721
 47 Au    0.00486   -0.00400    0.14383
 48 Pd   -0.01992    0.03341   -0.04877
 49 Pd    0.00798   -0.00689   -0.04394
 50 Pd    0.00639    0.03731   -0.03099
 51 Pd   -0.01259   -0.00730   -0.04340
 52 Pd   -0.03721    0.05739   -0.03494
 53 Pd   -0.04299    0.07665   -0.00059
 54 Au    0.00436    0.03660   -0.09128
 55 Pd    0.03370    0.05734   -0.01018
 56 Pd    0.00036    0.04069   -0.06509
 57 Au    0.07394    0.05249   -0.06723
 58 Pd    0.04121    0.03104    0.05684
 59 Au   -0.04891   -0.00516    0.01612
 60 Pd    0.00239    0.00888    0.01087
 61 Pd    0.00131   -0.01527   -0.02361
 62 Pd    0.00871    0.00582    0.01377
 63 Pd    0.00151   -0.00376    0.04381

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.727444   -0.006793    9.998337    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114919    2.465644   10.001427    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517329   -0.013007    9.982078    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946232    2.498636    9.991327    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.399295    3.301235   12.298715    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.943426    0.835577   12.308713    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.517529    3.295671   12.301767    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106400    0.820578   12.279028    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546356    1.649520   14.646976    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.963278    4.098995   14.623400    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363920    1.648477   14.644943    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.808581    4.122021   14.613771    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205144    4.936317   16.932711    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791668    2.471591   16.972622    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.410955    4.934665   16.954540    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.967054    2.433819   17.076738    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539029    4.916971   10.017759    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975582    7.347750    9.993395    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381501    4.922151   10.020497    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803151    7.359884   10.008255    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.195553    8.160050   12.300733    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797425    5.734792   12.321580    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382663    8.175302   12.284368    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965962    5.743795   12.298659    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395939    6.532998   14.610440    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.826159    8.990424   14.633071    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227983    6.532624   14.615143    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626637    8.994390   14.656405    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370500   -0.017202   16.979719    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.627609    7.359016   16.932526    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535148   -0.018410   16.977070    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798951    7.351766   16.956186    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.358978    0.005422    9.849467    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804924    2.500325    9.993017    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.888868   -0.001959    9.894771    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297145    2.492172   10.010433    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698626    3.295241   12.293904    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290423    0.826064   12.278982    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219778    3.299397   12.299574    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.808170    0.839232   12.275514    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.201376    1.678194   14.636166    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634133    4.125226   14.618858    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.722679    1.674610   14.631030    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111271    4.117819   14.618826    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.522215    4.937914   17.066662    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120094    2.455548   16.976538    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.683356    4.927466   16.945254    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.281542    2.475511   17.104507    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211862    4.926396   10.015772    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.611386    7.336978    9.979864    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701968    4.922892   10.014450    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127189    7.321847    9.975175    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559313    8.170372   12.280335    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126531    5.713781   12.321590    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.046419    8.152361   12.291354    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.617008    5.712078   12.315251    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.034306    6.521132   14.640672    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.450183    8.995479   14.649549    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.524195    6.528573   14.620141    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.962670    8.980942   14.636588    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713970   -0.014195   16.999044    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971624    7.370265   16.967579    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858698   -0.012329   17.005146    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104650    7.371316   16.971975    ( 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 12:06:28  -185.766417  -2.55
iter:   2 12:09:13  -185.448016  -2.65  -2.34
iter:   3 12:12:00  -185.930800  -3.15  -2.52
iter:   4 12:14:47  -184.947185  -3.67  -2.31
iter:   5 12:17:36  -184.937872  -4.52  -3.05
iter:   6 12:20:27  -184.931008c -4.49  -3.15
iter:   7 12:23:17  -184.928448c -5.07  -3.29
iter:   8 12:26:07  -184.926684c -5.04  -3.40
iter:   9 12:28:59  -184.926336c -5.60  -3.53
iter:  10 12:31:52  -184.929615c -5.66  -3.57
iter:  11 12:34:46  -184.925701c -5.66  -3.46
iter:  12 12:37:38  -184.925893c -5.80  -3.73
iter:  13 12:40:31  -184.925606c -6.15  -3.91
iter:  14 12:43:24  -184.925512c -6.57  -3.96
iter:  15 12:46:14  -184.925332c -6.69  -4.05c
iter:  16 12:49:04  -184.925893c -6.62  -4.04c
iter:  17 12:51:54  -184.925141c -6.68  -3.96
iter:  18 12:54:41  -184.925096c -6.76  -4.22c
iter:  19 12:57:31  -184.925023c -7.11  -4.35c
iter:  20 13:00:24  -184.925005c -7.25  -4.41c
iter:  21 13:03:13  -184.924951c -7.34  -4.48c
iter:  22 13:06:04  -184.925141c -7.42c -4.54c

Converged after 22 iterations.

Dipole moment: (-24.124003, 6.092856, -0.024547) |e|*Ang

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

Kinetic:       -330.864568
Potential:      +55.508152
External:        +0.000000
XC:             +96.766671
Entropy (-ST):   -3.552397
Local:           -4.559198
--------------------------
Free energy:   -186.701339
Extrapolated:  -184.925141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46337    1.45022
  0   478     -0.44689    1.38218
  0   479     -0.43612    1.33526
  0   480     -0.42007    1.26220

  1   477     -0.37859    1.06102
  1   478     -0.37255    1.03088
  1   479     -0.36336    0.98493
  1   480     -0.35497    0.94306


Fermi level: -0.36637

No gap

Forces in eV/Ang:
  0 Pd   -0.01307   -0.00459   -0.03238
  1 Pd    0.00154   -0.01022   -0.02130
  2 Pd    0.01058   -0.00406   -0.03025
  3 Pd    0.01572   -0.00679   -0.01547
  4 Pd   -0.03687   -0.04864    0.05275
  5 Au    0.01202    0.01928    0.00695
  6 Pd    0.03470   -0.03722    0.06049
  7 Pd    0.01662    0.02225    0.03976
  8 Pd    0.01875   -0.04944    0.02427
  9 Au    0.00027   -0.00533    0.04489
 10 Pd    0.02410   -0.03873    0.01241
 11 Pd   -0.01332   -0.04792   -0.00724
 12 Pd   -0.00358   -0.02629   -0.00517
 13 Pd   -0.00262   -0.00535    0.01171
 14 Pd   -0.01292   -0.00691    0.00923
 15 Au    0.00151   -0.02708    0.07372
 16 Pd    0.00767    0.00802   -0.01912
 17 Pd   -0.00546    0.02113   -0.05074
 18 Pd    0.00093   -0.00186   -0.04269
 19 Pd   -0.00106    0.01184   -0.04560
 20 Pd    0.00902    0.04250   -0.01942
 21 Pd    0.01148   -0.00353   -0.00883
 22 Pd   -0.02065    0.04080   -0.00567
 23 Pd   -0.03959   -0.02081    0.05577
 24 Pd   -0.02884    0.03563    0.01241
 25 Au   -0.00890    0.04436    0.01254
 26 Pd   -0.02309    0.01362   -0.01774
 27 Pd    0.03028    0.05957   -0.03224
 28 Pd   -0.00608    0.01151   -0.00820
 29 Pd   -0.00602    0.00203    0.00470
 30 Pd    0.00766    0.01177    0.00557
 31 Pd   -0.01139    0.01136   -0.02822
 32 Au    0.01588    0.00061   -0.09102
 33 Pd   -0.00182   -0.02441   -0.04379
 34 Au   -0.00666   -0.00030   -0.07144
 35 Pd   -0.00813   -0.01528   -0.03605
 36 Pd    0.02903   -0.03734    0.06083
 37 Pd   -0.03528   -0.01875   -0.03423
 38 Pd   -0.02394   -0.06302    0.03227
 39 Pd    0.01001   -0.00220   -0.04289
 40 Au   -0.06190   -0.04329    0.00102
 41 Pd    0.01101   -0.03934    0.04686
 42 Au    0.01283   -0.01505    0.03881
 43 Pd    0.00131   -0.02475    0.06053
 44 Au   -0.01232    0.01091    0.06864
 45 Pd   -0.00373    0.00282    0.03842
 46 Pd    0.01944   -0.01607    0.02001
 47 Au   -0.00313   -0.01995    0.08235
 48 Pd   -0.00391   -0.00334   -0.04206
 49 Pd    0.01510    0.02489   -0.06717
 50 Pd   -0.00097    0.00550   -0.03435
 51 Pd    0.00504    0.03907   -0.05855
 52 Pd   -0.00137    0.02457   -0.04739
 53 Pd    0.00385    0.03978    0.01926
 54 Au    0.02428    0.03818   -0.04965
 55 Pd    0.02484    0.01332    0.00532
 56 Pd    0.03665    0.05165   -0.04631
 57 Au   -0.00848    0.02696   -0.01899
 58 Pd    0.01560    0.04830    0.04675
 59 Au   -0.01961   -0.01609   -0.00334
 60 Pd   -0.00660    0.00649    0.00266
 61 Pd   -0.00643   -0.00479   -0.02514
 62 Pd   -0.00377   -0.00124    0.00038
 63 Pd    0.00826   -0.00425   -0.01535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.728434   -0.009550    9.988250    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114490    2.466381    9.994800    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519084   -0.016097    9.972898    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946571    2.503834    9.987258    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395222    3.295998   12.305087    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.949403    0.834230   12.300638    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521108    3.291170   12.310838    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107169    0.823295   12.283481    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551477    1.646796   14.658607    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.959503    4.095561   14.643186    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364119    1.645521   14.652390    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807151    4.116309   14.609959    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204119    4.934467   16.928725    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791230    2.473357   16.978382    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.409576    4.934057   16.955181    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.966916    2.432787   17.112093    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540061    4.918777   10.015466    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978385    7.346997    9.979042    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383223    4.924975   10.015045    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804041    7.357405    9.998789    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198597    8.164185   12.294700    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798872    5.735083   12.319899    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380055    8.181060   12.281407    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961750    5.741127   12.306149    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392720    6.537224   14.608143    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.823384    8.999028   14.634257    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226722    6.533836   14.607728    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632045    9.001121   14.650445    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.368523   -0.018696   16.987052    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624219    7.356800   16.931210    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534237   -0.020655   16.985385    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797948    7.350975   16.952902    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.358054    0.005111    9.809800    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.806641    2.502058    9.981825    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.888999   -0.002920    9.861280    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298044    2.496265   10.004165    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701297    3.291425   12.301373    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282532    0.822430   12.269894    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218261    3.291249   12.302849    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.808702    0.833646   12.253245    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.199368    1.672705   14.644805    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636398    4.113874   14.629760    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.718549    1.673492   14.644630    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115056    4.116798   14.633777    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.522267    4.938830   17.097331    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119949    2.457168   16.986959    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.682343    4.924702   16.948284    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.280307    2.472882   17.143486    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209858    4.929315   10.009464    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.611223    7.335960    9.964035    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701962    4.926630   10.010040    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128104    7.321425    9.959867    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.558307    8.176792   12.264018    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126256    5.719605   12.325005    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.048995    8.161871   12.272242    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.619505    5.712709   12.313873    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038231    6.527056   14.632073    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.450110    9.000655   14.643724    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.524764    6.530338   14.630583    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.960025    8.983060   14.637411    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714043   -0.013858   17.004594    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972633    7.367636   16.965738    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858638   -0.012471   17.012385    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103319    7.370456   16.975145    ( 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 13:10:11  -186.763349  -2.42
iter:   2 13:13:00  -197.393415  -2.04  -2.17
iter:   3 13:15:48  -185.586169  -2.46  -1.83
iter:   4 13:18:36  -185.025094  -3.16  -2.48
iter:   5 13:21:26  -184.974675  -3.84  -2.84
iter:   6 13:24:16  -184.961581c -4.42  -2.98
iter:   7 13:27:03  -184.960874c -4.65  -3.13
iter:   8 13:29:53  -184.949708c -4.63  -3.18
iter:   9 13:32:40  -184.949024c -5.26  -3.40
iter:  10 13:35:28  -184.948341c -5.70  -3.48
iter:  11 13:38:17  -184.947667c -5.39  -3.57
iter:  12 13:41:03  -184.948408c -5.72  -3.79
iter:  13 13:43:50  -184.947304c -6.24  -3.77
iter:  14 13:46:37  -184.947177c -6.23  -3.96
iter:  15 13:49:24  -184.946788c -6.32  -4.02c
iter:  16 13:52:11  -184.946586c -6.47  -4.19c
iter:  17 13:54:59  -184.946472c -6.82  -4.29c
iter:  18 13:57:47  -184.946580c -7.18  -4.39c
iter:  19 14:00:34  -184.946375c -7.24  -4.36c
iter:  20 14:03:23  -184.946458c -7.35  -4.41c
iter:  21 14:06:12  -184.946454c -7.49c -4.62c

Converged after 21 iterations.

Dipole moment: (-23.965586, 7.000694, -0.027402) |e|*Ang

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

Kinetic:       -337.827391
Potential:      +61.186785
External:        +0.000000
XC:             +98.039178
Entropy (-ST):   -3.543446
Local:           -4.573303
--------------------------
Free energy:   -186.718177
Extrapolated:  -184.946454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46694    1.44581
  0   478     -0.45080    1.37890
  0   479     -0.43954    1.32968
  0   480     -0.42343    1.25610

  1   477     -0.38266    1.05799
  1   478     -0.37554    1.02248
  1   479     -0.36857    0.98761
  1   480     -0.35960    0.94284


Fermi level: -0.37104

No gap

Forces in eV/Ang:
  0 Pd   -0.01126    0.01631    0.01055
  1 Pd    0.00791   -0.01367    0.04096
  2 Pd    0.00055    0.01964    0.00549
  3 Pd    0.02151   -0.03127    0.00896
  4 Pd   -0.01669   -0.01670    0.01923
  5 Au   -0.01582    0.03423    0.01126
  6 Pd    0.00664   -0.00450    0.03912
  7 Pd    0.01150    0.02187   -0.00021
  8 Pd    0.00652   -0.03886    0.01368
  9 Au    0.01776    0.00734    0.01418
 10 Pd    0.01055   -0.01802   -0.00268
 11 Pd   -0.01874   -0.00924    0.01707
 12 Pd   -0.00493   -0.02626   -0.00435
 13 Pd   -0.00562   -0.01641    0.01216
 14 Pd   -0.00220   -0.00736    0.01710
 15 Au    0.00132   -0.03228   -0.00018
 16 Pd    0.00199    0.00242    0.03251
 17 Pd   -0.01380    0.01958    0.00860
 18 Pd   -0.01241   -0.02023    0.01398
 19 Pd   -0.00601    0.03265   -0.00447
 20 Pd   -0.01623    0.03009   -0.01173
 21 Pd   -0.01025   -0.01099   -0.02075
 22 Pd   -0.00166    0.00522   -0.02353
 23 Pd   -0.02124   -0.00259    0.01819
 24 Pd   -0.00089    0.00163    0.01286
 25 Au    0.03402   -0.01255    0.00715
 26 Pd   -0.00702    0.01111    0.01061
 27 Pd   -0.01170    0.01422   -0.00163
 28 Pd    0.00296    0.00951   -0.03728
 29 Pd    0.01185    0.00817   -0.02976
 30 Pd    0.01768    0.01807   -0.01915
 31 Pd   -0.00806    0.01479   -0.03978
 32 Au    0.01369    0.01355   -0.02526
 33 Pd   -0.01452   -0.02470   -0.00762
 34 Au    0.00415    0.01078   -0.02362
 35 Pd   -0.01061   -0.03019    0.00258
 36 Pd    0.02666   -0.01432    0.03342
 37 Pd    0.00820    0.00610   -0.01469
 38 Pd   -0.01113   -0.01838    0.00365
 39 Pd    0.00805    0.03550    0.01843
 40 Au   -0.05251   -0.02417   -0.02840
 41 Pd   -0.00124    0.03933    0.00853
 42 Au    0.02677   -0.00249    0.00786
 43 Pd   -0.01170   -0.01255    0.01869
 44 Au   -0.01650    0.00540    0.01818
 45 Pd   -0.00059   -0.01036    0.04314
 46 Pd    0.02175    0.00782    0.01486
 47 Au   -0.00455   -0.01726    0.00012
 48 Pd    0.01454   -0.02757    0.00413
 49 Pd    0.01972    0.03515   -0.02784
 50 Pd    0.00282   -0.01905    0.01284
 51 Pd    0.00675    0.04457   -0.03770
 52 Pd    0.01411   -0.01967   -0.00386
 53 Pd    0.02035   -0.00111    0.00211
 54 Au    0.01054   -0.00891   -0.02828
 55 Pd    0.01862   -0.00868    0.00308
 56 Pd   -0.00266    0.01834   -0.00096
 57 Au   -0.00525   -0.01082   -0.00807
 58 Pd    0.00542    0.04251    0.00993
 59 Au   -0.02584   -0.02475   -0.02285
 60 Pd   -0.01285    0.00233    0.00605
 61 Pd   -0.01202    0.01130   -0.00580
 62 Pd   -0.01520   -0.01137   -0.01408
 63 Pd   -0.00016    0.00660   -0.04215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.727391   -0.008281    9.987504    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115321    2.465296    9.998016    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519804   -0.014439    9.972160    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948729    2.501331    9.987759    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392969    3.293788   12.307701    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.949276    0.836633   12.299346    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.522199    3.290153   12.316093    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108434    0.825746   12.284280    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552804    1.643204   14.662448    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.960270    4.095479   14.649321    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364899    1.643853   14.653645    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804838    4.114613   14.611360    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203605    4.931492   16.927617    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790656    2.471981   16.980575    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.408658    4.932877   16.956858    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.966801    2.430394   17.117617    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540328    4.919259   10.018643    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977565    7.348686    9.977559    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382264    4.923531   10.016023    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803534    7.360056    9.996873    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.197835    8.167864   12.292647    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797705    5.734110   12.317302    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379704    8.182208   12.278825    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959436    5.740567   12.308883    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392197    6.537843   14.608881    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.826078    8.999117   14.634949    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226167    6.535438   14.607652    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631374    9.002873   14.649128    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.368608   -0.018155   16.984890    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624822    7.357237   16.927735    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535726   -0.019405   16.985050    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797114    7.352393   16.948429    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.359075    0.006375    9.801290    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805450    2.499832    9.979271    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.889272   -0.001951    9.853212    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297141    2.493965   10.003611    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704082    3.289596   12.305718    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282111    0.822558   12.267490    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217320    3.288436   12.303516    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809206    0.835573   12.251023    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.195260    1.669119   14.644121    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636594    4.115527   14.632644    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.719567    1.672807   14.648276    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114992    4.115383   14.638545    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.521277    4.938824   17.103832    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119966    2.456461   16.992935    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.684125    4.925007   16.950253    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.279607    2.470552   17.149245    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211044    4.927060   10.009147    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613288    7.339367    9.959002    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702328    4.925327   10.011035    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128797    7.325845    9.953685    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559185    8.176120   12.261168    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128099    5.720346   12.325465    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.050194    8.163084   12.265625    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621831    5.712020   12.313652    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038142    6.529712   14.630809    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.450363    9.000412   14.641365    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.525392    6.534457   14.633448    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.956874    8.981978   14.635205    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712650   -0.013440   17.005875    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971563    7.368306   16.965047    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857193   -0.013489   17.011880    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102953    7.371094   16.971591    ( 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 14:10:18  -185.030356  -3.43
iter:   2 14:13:09  -185.005979  -3.63  -2.87
iter:   3 14:16:01  -184.988427c -4.31  -3.05
iter:   4 14:18:50  -184.955152c -4.87  -2.96
iter:   5 14:21:39  -184.952958c -5.40  -3.50
iter:   6 14:24:29  -184.952129c -5.50  -3.61
iter:   7 14:27:20  -184.951714c -5.65  -3.74
iter:   8 14:30:13  -184.951593c -6.08  -3.87
iter:   9 14:33:01  -184.951566c -6.50  -3.95
iter:  10 14:35:47  -184.953009c -6.21  -3.96
iter:  11 14:38:35  -184.951613c -6.36  -3.78
iter:  12 14:41:22  -184.951619c -6.79  -4.21c
iter:  13 14:44:10  -184.951659c -7.12  -4.30c
iter:  14 14:46:58  -184.951655c -7.38  -4.35c
iter:  15 14:49:47  -184.951589c -7.36  -4.39c
iter:  16 14:52:37  -184.951783c -7.21  -4.47c
iter:  17 14:55:25  -184.951577c -7.52c -4.32c

Converged after 17 iterations.

Dipole moment: (-23.813923, 6.773662, -0.026471) |e|*Ang

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

Kinetic:       -339.388855
Potential:      +62.528594
External:        +0.000000
XC:             +98.260737
Entropy (-ST):   -3.541812
Local:           -4.581147
--------------------------
Free energy:   -186.722483
Extrapolated:  -184.951577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46713    1.44377
  0   478     -0.45143    1.37860
  0   479     -0.44044    1.33057
  0   480     -0.42377    1.25441

  1   477     -0.38297    1.05605
  1   478     -0.37605    1.02154
  1   479     -0.36947    0.98861
  1   480     -0.36046    0.94362


Fermi level: -0.37175

No gap

Forces in eV/Ang:
  0 Pd   -0.00660    0.01789    0.01099
  1 Pd    0.00731    0.00553    0.03145
  2 Pd    0.00030    0.01888    0.00158
  3 Pd    0.00740   -0.01198    0.00039
  4 Pd   -0.00293    0.01073    0.01319
  5 Au   -0.00087    0.00483    0.01575
  6 Pd    0.00431    0.01676    0.03572
  7 Pd   -0.00430    0.00407    0.00792
  8 Pd    0.00679   -0.00191    0.01105
  9 Au   -0.00621    0.00690    0.00116
 10 Pd   -0.01060   -0.00576   -0.00429
 11 Pd    0.00694    0.00659    0.00273
 12 Pd    0.00129   -0.01365   -0.00249
 13 Pd   -0.00000   -0.01163    0.00897
 14 Pd    0.00054   -0.00070    0.02404
 15 Au    0.00106   -0.01457   -0.01175
 16 Pd   -0.00116   -0.00688    0.02809
 17 Pd   -0.00817    0.00584    0.01491
 18 Pd   -0.00921   -0.01152    0.01835
 19 Pd    0.00238    0.00966    0.00471
 20 Pd   -0.00699   -0.00587   -0.01144
 21 Pd    0.00550   -0.00445   -0.00663
 22 Pd    0.00875   -0.00412   -0.00344
 23 Pd   -0.00056   -0.00423    0.01667
 24 Pd    0.00887    0.00021   -0.00729
 25 Au   -0.01401   -0.01561   -0.01510
 26 Pd   -0.00667   -0.01510   -0.01747
 27 Pd    0.01106   -0.00264   -0.02461
 28 Pd    0.00431    0.00034   -0.02798
 29 Pd    0.00359   -0.00033   -0.01454
 30 Pd    0.01228    0.00398   -0.00304
 31 Pd   -0.00128    0.00145   -0.01916
 32 Au    0.01058    0.01594   -0.00367
 33 Pd   -0.00952   -0.01180    0.00318
 34 Au    0.00219    0.00990    0.00684
 35 Pd   -0.00080   -0.01233    0.01006
 36 Pd    0.00233    0.00389    0.02530
 37 Pd    0.00931    0.00477   -0.00048
 38 Pd    0.00111    0.01293    0.00773
 39 Pd    0.00628    0.01319   -0.00101
 40 Au    0.00167    0.02014   -0.02030
 41 Pd   -0.01362    0.01505   -0.00600
 42 Au   -0.00477   -0.00237    0.00008
 43 Pd   -0.00071    0.00749    0.01340
 44 Au   -0.00848    0.00369   -0.00076
 45 Pd   -0.00060   -0.00313    0.03098
 46 Pd    0.00434    0.00461    0.00825
 47 Au   -0.00785   -0.00218   -0.02818
 48 Pd    0.01420   -0.01073    0.01806
 49 Pd    0.00050    0.01015   -0.01047
 50 Pd    0.00496   -0.01967    0.02010
 51 Pd    0.01028    0.02010   -0.02392
 52 Pd    0.00529   -0.00688   -0.01629
 53 Pd    0.00673   -0.00605    0.00801
 54 Au   -0.00170   -0.00777   -0.00458
 55 Pd   -0.00335   -0.00255    0.00068
 56 Pd   -0.00375   -0.00013   -0.01639
 57 Au   -0.03325   -0.01957   -0.02390
 58 Pd   -0.00387   -0.01052   -0.00220
 59 Au    0.02621   -0.00395   -0.02397
 60 Pd   -0.01312   -0.00882   -0.00321
 61 Pd   -0.00597    0.00725    0.00270
 62 Pd   -0.01060   -0.00834   -0.00905
 63 Pd   -0.00375    0.00199   -0.02776

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.542    42.542   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    272.876   272.876   1.0% |
Hamiltonian:                                28.039     0.114   0.0% |
 Atomic:                                     3.920     2.107   0.0% |
  XC Correction:                             1.813     1.813   0.0% |
 Calculate atomic Hamiltonians:             17.788    17.788   0.1% |
 Communicate:                                0.007     0.007   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 6.119     6.119   0.0% |
LCAO initialization:                       247.713     0.396   0.0% |
 LCAO eigensolver:                          11.278     0.003   0.0% |
  Calculate projections:                     0.194     0.194   0.0% |
  DenseAtomicCorrection:                     0.170     0.170   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.871     1.871   0.0% |
  Potential matrix:                          8.960     8.960   0.0% |
  Sum over cells:                            0.065     0.065   0.0% |
 LCAO to grid:                             233.289   233.289   0.9% |
 Set positions (LCAO WFS):                   2.750     0.714   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.445     1.445   0.0% |
  ST tci:                                    0.481     0.481   0.0% |
  mktci:                                     0.106     0.106   0.0% |
PWDescriptor:                                0.651     0.651   0.0% |
Redistribute:                                0.067     0.067   0.0% |
SCF-cycle:                               25486.231   441.807   1.7% ||
 Davidson:                               23025.006  5379.231  20.5% |-------|
  Apply H:                                1465.072  1441.009   5.5% |-|
   HMM T:                                   24.063    24.063   0.1% |
  Subspace diag:                          3576.504     0.039   0.0% |
   calc_h_matrix:                         2235.898   761.032   2.9% ||
    Apply H:                              1474.867  1449.210   5.5% |-|
     HMM T:                                 25.657    25.657   0.1% |
   diagonalize:                             61.178    61.178   0.2% |
   rotate_psi:                            1279.388  1279.388   4.9% |-|
  calc. matrices:                         7936.843  5004.194  19.1% |-------|
   Apply H:                               2932.649  2884.228  11.0% |---|
    HMM T:                                  48.421    48.421   0.2% |
  diagonalize:                            2087.433  2087.433   8.0% |--|
  rotate_psi:                             2579.923  2579.923   9.9% |---|
 Density:                                 1241.989     0.007   0.0% |
  Atomic density matrices:                   2.823     2.823   0.0% |
  Mix:                                     494.817   494.817   1.9% ||
  Multipole moments:                         0.191     0.191   0.0% |
  Pseudo density:                          744.151   744.145   2.8% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              683.150     2.647   0.0% |
  Atomic:                                   87.809    43.435   0.2% |
   XC Correction:                           44.374    44.374   0.2% |
  Calculate atomic Hamiltonians:           440.258   440.258   1.7% ||
  Communicate:                               0.063     0.063   0.0% |
  Poisson:                                   1.695     1.695   0.0% |
  XC 3D grid:                              150.677   150.677   0.6% |
 Orthonormalize:                            94.280     0.003   0.0% |
  calc_s_matrix:                            15.496    15.496   0.1% |
  inverse-cholesky:                          1.092     1.092   0.0% |
  projections:                              51.577    51.577   0.2% |
  rotate_psi_s:                             26.112    26.112   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     103.922   103.922   0.4% |
-------------------------------------------------------------------
Total:                                             26182.043 100.0%

Memory usage: 2.07 GiB
Date: Wed Mar 29 14:56:12 2023
