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

User:   lacmarco@node430.cluster
Date:   Mon Mar 27 17:27:10 2023
Arch:   x86_64
Pid:    33739
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: 251.50 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 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 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 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 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 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 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 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 Au    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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 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 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:34:55  -241.652378
iter:   2 17:37:49  -225.478935  -1.29  -1.20
iter:   3 17:40:45  -233.491161  -1.39  -1.26
iter:   4 17:43:38  -217.431893  -1.16  -1.26
iter:   5 17:46:44  -202.789507  -0.73  -1.36
iter:   6 17:49:46  -194.720884  -1.83  -1.71
iter:   7 17:52:49  -189.637431  -1.92  -1.79
iter:   8 17:55:53  -188.402677  -2.25  -1.85
iter:   9 17:58:54  -187.333058  -2.22  -1.94
iter:  10 18:01:54  -186.684609  -2.49  -2.06
iter:  11 18:04:56  -186.460502  -3.18  -2.13
iter:  12 18:08:03  -186.261124c -3.28  -2.16
iter:  13 18:11:05  -186.034830c -2.84  -2.22
iter:  14 18:14:08  -185.999902c -3.20  -2.37
iter:  15 18:17:13  -185.999431c -3.61  -2.46
iter:  16 18:20:16  -186.014225c -3.98  -2.54
iter:  17 18:23:17  -185.955888c -3.50  -2.53
iter:  18 18:26:22  -185.913090c -3.94  -2.70
iter:  19 18:29:28  -185.896586c -4.10  -2.86
iter:  20 18:32:31  -185.890908c -4.79  -3.02
iter:  21 18:35:37  -185.893320c -4.65  -3.13
iter:  22 18:38:44  -185.892647c -4.66  -3.17
iter:  23 18:41:49  -185.886812c -4.93  -3.22
iter:  24 18:44:52  -185.884043c -5.65  -3.46
iter:  25 18:47:56  -185.884569c -6.02  -3.61
iter:  26 18:51:05  -185.884005c -5.72  -3.63
iter:  27 18:54:13  -185.884074c -6.27  -3.76
iter:  28 18:57:18  -185.883806c -6.07  -3.78
iter:  29 19:00:24  -185.884502c -6.49  -3.78
iter:  30 19:03:31  -185.883848c -6.37  -3.83
iter:  31 19:06:41  -185.884255c -6.50  -3.94
iter:  32 19:09:51  -185.884160c -6.64  -4.05c
iter:  33 19:12:56  -185.884175c -6.93  -4.18c
iter:  34 19:16:01  -185.884077c -6.91  -4.29c
iter:  35 19:19:06  -185.884748c -6.79  -4.35c
iter:  36 19:22:13  -185.884142c -7.11  -4.17c
iter:  37 19:25:21  -185.884192c -7.87c -4.58c

Converged after 37 iterations.

Dipole moment: (-33.846592, 0.021871, 0.023564) |e|*Ang

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

Kinetic:       -314.144753
Potential:      +39.556581
External:        +0.000000
XC:             +94.941432
Entropy (-ST):   -3.567217
Local:           -4.453844
--------------------------
Free energy:   -187.667801
Extrapolated:  -185.884192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45848    1.47343
  0   478     -0.44284    1.41052
  0   479     -0.42980    1.35493
  0   480     -0.40453    1.23993

  1   477     -0.38450    1.14355
  1   478     -0.36722    1.05809
  1   479     -0.35807    1.01243
  1   480     -0.34745    0.95932


Fermi level: -0.35559

No gap

Forces in eV/Ang:
  0 Pd    0.03000   -0.21779    0.00777
  1 Au    0.10476    0.18058   -0.43774
  2 Au   -0.09409   -0.17784   -0.43870
  3 Pd    0.05584    0.13211    0.02954
  4 Pd   -0.04521   -0.10422    0.27500
  5 Pd    0.03637    0.11811    0.39451
  6 Pd    0.08261    0.06131    0.26481
  7 Pd   -0.08270   -0.09584    0.41059
  8 Pd    0.00253    0.01380   -0.05093
  9 Pd    0.08161   -0.16571   -0.04398
 10 Pd   -0.18386    0.01137   -0.02551
 11 Pd   -0.12739    0.15826   -0.06924
 12 Pd   -0.16320    0.00812   -0.03373
 13 Pd   -0.23396    0.04087    0.05092
 14 Pd    0.03524   -0.01154   -0.12027
 15 Pd    0.00372   -0.01358   -0.12221
 16 Pd   -0.04611    0.07754    0.07580
 17 Pd    0.09070   -0.04281   -0.03883
 18 Au   -0.19136   -0.00710   -0.41074
 19 Pd   -0.07057    0.11918    0.06482
 20 Pd   -0.04590   -0.09235    0.25667
 21 Pd   -0.00015    0.13783    0.38152
 22 Pd    0.19934    0.01417    0.13393
 23 Pd    0.06950   -0.15381    0.06870
 24 Pd    0.17965    0.00449   -0.02092
 25 Pd   -0.04228    0.00585   -0.08899
 26 Pd   -0.28364   -0.04646   -0.19350
 27 Pd   -0.10155    0.27265   -0.22857
 28 Pd    0.04434    0.14927   -0.05160
 29 Au   -0.11627    0.06114    0.61181
 30 Pd   -0.09053    0.12672   -0.10439
 31 Pd   -0.13877    0.00496   -0.09899
 32 Au   -0.02609    0.01692   -0.44862
 33 Pd   -0.11862   -0.00242   -0.02341
 34 Au    0.09042   -0.02644   -0.61272
 35 Au    0.00247   -0.00573   -0.46287
 36 Pd    0.05751    0.11920    0.37372
 37 Pd    0.25433    0.02091    0.25761
 38 Pd   -0.09194    0.05000    0.29069
 39 Pd   -0.19987    0.23021    0.25176
 40 Au   -0.16055   -0.07184   -0.19607
 41 Pd    0.02258    0.09981   -0.21644
 42 Pd    0.29617   -0.05877   -0.18539
 43 Pd    0.02724   -0.30929   -0.07372
 44 Pd    0.00397   -0.12024    0.02342
 45 Pd    0.14011    0.00856   -0.09656
 46 Pd    0.11551   -0.11740    0.10155
 47 Au    0.12438    0.08157    0.59832
 48 Au    0.10087    0.18161   -0.43581
 49 Pd    0.05985   -0.11166    0.06641
 50 Pd    0.11404    0.21617    0.05397
 51 Pd   -0.07272   -0.29639   -0.04706
 52 Au    0.04203   -0.06501    0.01641
 53 Pd   -0.10183   -0.22358   -0.21347
 54 Pd   -0.18972   -0.05367    0.09936
 55 Pd    0.02652    0.04744    0.09437
 56 Au   -0.09078   -0.09487   -0.18975
 57 Pd   -0.13010    0.21022    0.09022
 58 Au    0.23256   -0.12194    0.21381
 59 Pd    0.25335    0.01671    0.08890
 60 Pd    0.11042   -0.14645   -0.07300
 61 Pd    0.07792    0.06097    0.01575
 62 Pd   -0.07740   -0.20723    0.06153
 63 Pd    0.13595    0.10390    0.17949

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705272   -0.021779   10.000777    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.131512    2.475430    9.956226    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.530392   -0.017784    9.956130    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964149    2.470583   10.002954    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372808    3.266074   12.344333    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962202    0.830935   12.356284    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548062    3.282627   12.343313    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112767    0.809540   12.357892    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540053    1.639628   14.628573    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966726    4.079050   14.629268    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358943    1.639385   14.631114    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783355    4.111446   14.626741    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198538    4.915556   16.947125    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.772698    2.461459   16.955590    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.380854    4.913590   16.938471    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958937    2.456014   16.938277    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535189    4.922498   10.007580    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967635    7.367836    9.996117    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.358193    4.914034    9.958926    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789037    7.384034   10.006482    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.210268    8.182005   12.342499    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796079    5.747651   12.354985    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.397263    8.192658   12.330226    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965515    5.718487   12.323702    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395294    6.553441   14.631573    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791866    9.010949   14.624766    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.186494    6.548346   14.614315    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.623468    9.037629   14.610808    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381763    0.014927   16.945337    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.621995    7.378230   17.011679    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.530748    0.012672   16.940059    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.782217    7.372612   16.940599    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.374720    0.001692    9.955138    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784232    2.457130    9.997659    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873785   -0.002644    9.938728    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283754    2.456799    9.953713    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708022    3.288416   12.354204    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.308941    0.821215   12.342593    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205665    3.281496   12.345902    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.776107    0.842145   12.342009    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.198803    1.631065   14.614058    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635880    4.105601   14.612021    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.731889    1.632371   14.615126    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123760    4.064691   14.626294    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540197    4.902720   16.952840    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135047    2.458228   16.940842    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.713822    4.903004   16.960652    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.295946    2.465529   17.010330    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.224945    4.932906    9.956419    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639608    7.360950   10.006641    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.713676    4.936361   10.005397    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113764    7.342477    9.995294    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.544003    8.184739   12.318473    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110853    5.711510   12.295486    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.033415    8.185873   12.326769    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636274    5.738612   12.326270    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.043309    6.543505   14.614690    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458141    9.031386   14.642687    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.563057    6.540798   14.655046    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.983900    9.012035   14.642555    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713313   -0.014645   16.943198    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966357    7.378214   16.952073    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857003   -0.020723   16.956650    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134631    7.382506   16.968447    ( 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 19:29:59  -198.256909  -1.53
iter:   2 19:33:04  -218.647385  -1.31  -1.78
iter:   3 19:36:12  -189.365846  -1.86  -1.63
iter:   4 19:39:21  -187.052889  -2.67  -2.13
iter:   5 19:42:27  -186.606131  -3.03  -2.36
iter:   6 19:45:34  -186.338917  -3.43  -2.44
iter:   7 19:48:45  -186.239340c -3.54  -2.59
iter:   8 19:51:52  -186.204134c -3.95  -2.71
iter:   9 19:55:00  -186.197398c -3.76  -2.82
iter:  10 19:58:09  -186.175122c -4.19  -2.93
iter:  11 20:01:17  -186.175126c -4.79  -3.08
iter:  12 20:04:20  -186.171100c -5.14  -3.13
iter:  13 20:07:28  -186.172063c -5.12  -3.17
iter:  14 20:10:41  -186.168527c -4.79  -3.24
iter:  15 20:13:48  -186.169789c -5.27  -3.35
iter:  16 20:17:04  -186.168210c -5.48  -3.45
iter:  17 20:20:13  -186.168186c -5.72  -3.44
iter:  18 20:23:21  -186.167361c -5.66  -3.59
iter:  19 20:26:33  -186.167371c -5.72  -3.58
iter:  20 20:29:45  -186.166669c -6.03  -3.77
iter:  21 20:32:53  -186.167189c -6.14  -3.84
iter:  22 20:36:00  -186.166553c -6.38  -3.89
iter:  23 20:39:08  -186.167174c -6.35  -3.94
iter:  24 20:42:15  -186.166710c -6.55  -3.98
iter:  25 20:45:21  -186.166924c -6.86  -4.10c
iter:  26 20:48:23  -186.166762c -7.01  -4.13c
iter:  27 20:51:32  -186.167010c -7.07  -4.20c
iter:  28 20:54:51  -186.166680c -7.00  -4.23c
iter:  29 20:58:06  -186.167000c -7.31  -4.24c
iter:  30 21:01:21  -186.166849c -7.61c -4.33c

Converged after 30 iterations.

Dipole moment: (-28.973349, 4.002859, 0.035686) |e|*Ang

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

Kinetic:       -333.998978
Potential:      +56.856992
External:        +0.000000
XC:             +97.187686
Entropy (-ST):   -3.573471
Local:           -4.425814
--------------------------
Free energy:   -187.953584
Extrapolated:  -186.166849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46092    1.46630
  0   478     -0.44845    1.41611
  0   479     -0.43117    1.34217
  0   480     -0.40731    1.23293

  1   477     -0.38949    1.14709
  1   478     -0.37351    1.06816
  1   479     -0.36388    1.02010
  1   480     -0.35284    0.96493


Fermi level: -0.35986

No gap

Forces in eV/Ang:
  0 Pd    0.02042   -0.01476    0.08013
  1 Au    0.02005    0.01386   -0.07611
  2 Au   -0.00231    0.00404   -0.07028
  3 Pd   -0.01858   -0.00804    0.12464
  4 Pd    0.00720    0.07269   -0.00532
  5 Pd   -0.07637   -0.00098   -0.12350
  6 Pd   -0.00411   -0.04923   -0.00032
  7 Pd    0.11379    0.01823   -0.10865
  8 Pd    0.00902    0.00270    0.04350
  9 Pd    0.02679   -0.04436    0.05435
 10 Pd   -0.06360    0.06987    0.11854
 11 Pd   -0.04549   -0.02358    0.05417
 12 Pd   -0.04173    0.00154   -0.09633
 13 Pd   -0.04516    0.00801   -0.05575
 14 Pd   -0.03156    0.00521   -0.09233
 15 Pd   -0.01555   -0.00326   -0.07395
 16 Pd    0.01332    0.03142    0.05363
 17 Pd    0.02370   -0.01819    0.03558
 18 Au    0.04091    0.00975   -0.12036
 19 Pd   -0.02076   -0.04567    0.10351
 20 Pd    0.01417    0.05304   -0.01850
 21 Pd   -0.03008   -0.05476   -0.13102
 22 Pd    0.01898   -0.04126    0.04412
 23 Pd    0.07652   -0.05839    0.01079
 24 Pd   -0.01458    0.01477    0.03066
 25 Pd    0.04576   -0.02471    0.05344
 26 Pd    0.03591    0.06418    0.13805
 27 Pd   -0.07527   -0.03935    0.10179
 28 Pd   -0.04048    0.04460   -0.03806
 29 Au   -0.01784    0.03023    0.16096
 30 Pd   -0.02456    0.04217   -0.10617
 31 Pd   -0.03858    0.01153   -0.07405
 32 Au   -0.00919   -0.01881   -0.12861
 33 Pd   -0.00558    0.04363    0.07123
 34 Au   -0.00928   -0.03618   -0.18606
 35 Au    0.03422    0.03650   -0.10504
 36 Pd   -0.00052   -0.02739   -0.09172
 37 Pd    0.02163    0.01553   -0.10267
 38 Pd   -0.00370    0.10347   -0.12389
 39 Pd   -0.05025   -0.04712   -0.16467
 40 Au    0.09550    0.07192    0.27431
 41 Pd   -0.04576   -0.08066    0.12313
 42 Pd   -0.02690    0.02288    0.17938
 43 Pd    0.05595   -0.02442    0.04622
 44 Pd    0.01783   -0.07887    0.00468
 45 Pd    0.05990   -0.02685   -0.05644
 46 Pd    0.04931    0.01334   -0.02404
 47 Au   -0.00921   -0.04561    0.14644
 48 Au   -0.04789    0.03719   -0.11820
 49 Pd    0.01383    0.00220    0.07816
 50 Pd   -0.01175   -0.00160    0.03001
 51 Pd   -0.00311   -0.03336    0.00581
 52 Au   -0.03480    0.05308   -0.03022
 53 Pd    0.04096   -0.04319    0.03148
 54 Pd   -0.01138    0.07722   -0.06884
 55 Pd   -0.09844   -0.03458   -0.09965
 56 Au    0.00672    0.05815    0.19627
 57 Pd   -0.04403   -0.06412    0.03034
 58 Au   -0.01415   -0.04311    0.03959
 59 Pd    0.05528   -0.00375    0.05220
 60 Pd    0.04300   -0.00232   -0.04639
 61 Pd    0.06577    0.00317    0.04360
 62 Pd    0.01301   -0.00433    0.00025
 63 Pd   -0.01382    0.00673    0.03133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707809   -0.026461   10.009133    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.135097    2.479479    9.942037    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528787   -0.019951    9.942528    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963049    2.471676   10.016205    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372892    3.272038   12.347779    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954875    0.832549   12.349309    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548839    3.278453   12.347126    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123271    0.810023   12.352679    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541018    1.640106   14.632307    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970668    4.072079   14.634220    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.349730    1.646738   14.642937    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776825    4.111319   14.631308    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.191874    4.915832   16.936725    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.764654    2.462877   16.950595    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378119    4.913959   16.927226    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957391    2.455481   16.928894    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535890    4.926856   10.014198    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971390    7.365342    9.999213    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.359622    4.914934    9.940579    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785876    7.381067   10.018072    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211059    8.186120   12.344325    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792982    5.744019   12.347048    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.402111    8.188619   12.336711    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.974395    5.710246   12.325810    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396403    6.555026   14.634423    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795960    9.008492   14.628971    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.186068    6.554273   14.625706    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.614250    9.037542   14.617959    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378243    0.021684   16.940672    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.618472    7.382228   17.037124    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.526906    0.018851   16.927621    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.776232    7.373871   16.931543    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.373396    0.000003    9.935391    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781935    2.461583   10.004646    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.874143   -0.006750    9.910688    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.287310    2.460471    9.936184    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708804    3.287329   12.350197    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.314859    0.823116   12.335773    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.203948    3.292866   12.337380    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.768035    0.840642   12.328726    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.206295    1.637419   14.639428    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631500    4.098753   14.621544    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.733423    1.633872   14.630886    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129911    4.057687   14.629977    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542089    4.892860   16.953661    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.143245    2.455589   16.933633    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720573    4.902671   16.959654    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.296805    2.462021   17.034085    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.221483    4.939370    9.937929    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641900    7.359554   10.015646    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714123    4.939336   10.009268    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112388    7.334740    9.995207    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.541034    8.189255   12.315603    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113588    5.703819   12.295624    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029489    8.193038   12.321131    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626533    5.735744   12.317389    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.042682    6.548108   14.632124    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451722    9.027843   14.647119    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.564979    6.534592   14.662224    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.993266    9.011892   14.649216    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719340   -0.017012   16.937365    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.974254    7.379426   16.956787    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857217   -0.024179   16.957570    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.135184    7.384708   16.974277    ( 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 21:05:51  -188.950777  -2.30
iter:   2 21:08:58  -201.097342  -1.85  -2.12
iter:   3 21:12:06  -186.989641  -2.34  -1.79
iter:   4 21:15:16  -186.300440  -3.13  -2.47
iter:   5 21:18:28  -186.246090  -3.79  -2.90
iter:   6 21:21:43  -186.234494c -4.15  -3.04
iter:   7 21:24:59  -186.228578c -4.85  -3.12
iter:   8 21:28:12  -186.223636c -4.57  -3.22
iter:   9 21:31:29  -186.228516c -5.08  -3.34
iter:  10 21:34:51  -186.220032c -5.19  -3.27
iter:  11 21:38:04  -186.220080c -5.75  -3.56
iter:  12 21:41:16  -186.219578c -5.90  -3.61
iter:  13 21:44:31  -186.219512c -5.62  -3.70
iter:  14 21:47:42  -186.219558c -5.92  -3.79
iter:  15 21:50:54  -186.222789c -5.79  -3.79
iter:  16 21:54:05  -186.219441c -5.98  -3.63
iter:  17 21:57:13  -186.219425c -6.49  -3.88
iter:  18 22:00:23  -186.219261c -6.50  -4.03c
iter:  19 22:03:38  -186.219205c -6.65  -4.05c
iter:  20 22:06:52  -186.219171c -6.88  -4.24c
iter:  21 22:10:04  -186.219477c -6.51  -4.32c
iter:  22 22:13:16  -186.219150c -7.20  -4.38c
iter:  23 22:16:27  -186.219262c -7.68c -4.49c

Converged after 23 iterations.

Dipole moment: (-28.734782, 4.289469, 0.041662) |e|*Ang

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

Kinetic:       -334.929346
Potential:      +57.444302
External:        +0.000000
XC:             +97.540821
Entropy (-ST):   -3.572890
Local:           -4.488593
--------------------------
Free energy:   -188.005707
Extrapolated:  -186.219262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46646    1.47295
  0   478     -0.45226    1.41600
  0   479     -0.43357    1.33585
  0   480     -0.41073    1.23096

  1   477     -0.39119    1.13663
  1   478     -0.37577    1.06035
  1   479     -0.36556    1.00934
  1   480     -0.35556    0.95935


Fermi level: -0.36369

No gap

Forces in eV/Ang:
  0 Pd    0.00101    0.02784    0.04950
  1 Au    0.00226   -0.01134   -0.03561
  2 Au    0.01041    0.00935   -0.04958
  3 Pd   -0.01015   -0.01618    0.07173
  4 Pd    0.02333    0.02977   -0.02969
  5 Pd   -0.00876   -0.02911   -0.09871
  6 Pd   -0.02501   -0.03027   -0.02440
  7 Pd    0.03826    0.03662   -0.08294
  8 Pd   -0.01019   -0.02050   -0.03468
  9 Pd   -0.02493    0.03475    0.00271
 10 Pd    0.04661   -0.03370   -0.04416
 11 Pd    0.02899   -0.01890   -0.02702
 12 Pd    0.00920   -0.00500   -0.03539
 13 Pd    0.00622    0.00827    0.02583
 14 Pd   -0.03802    0.01308   -0.00688
 15 Pd   -0.01695    0.00430    0.04483
 16 Pd    0.03042    0.00530    0.02487
 17 Pd   -0.00564    0.00320    0.04288
 18 Au    0.01901   -0.00840   -0.08016
 19 Pd    0.00470   -0.02549    0.04852
 20 Pd    0.01844    0.02768   -0.02600
 21 Pd    0.00602   -0.04010   -0.08381
 22 Pd   -0.03742   -0.01008    0.04428
 23 Pd    0.01322    0.00923    0.01709
 24 Pd   -0.03852   -0.00848   -0.02352
 25 Pd    0.02158    0.01830   -0.01446
 26 Pd    0.08646    0.01286    0.05172
 27 Pd    0.00636   -0.06547    0.06101
 28 Pd   -0.03100   -0.00897    0.00680
 29 Au   -0.00424    0.01241    0.10639
 30 Pd    0.00073   -0.00704   -0.00846
 31 Pd    0.01112    0.00591    0.01371
 32 Au    0.00224   -0.00943   -0.09054
 33 Pd    0.02675    0.01305    0.03310
 34 Au   -0.00773   -0.01102   -0.09057
 35 Au    0.00375    0.00825   -0.04967
 36 Pd   -0.02007   -0.05391   -0.06860
 37 Pd   -0.06533    0.03738   -0.04373
 38 Pd    0.02142   -0.01780   -0.05902
 39 Pd    0.04671   -0.01389   -0.03252
 40 Au    0.02289   -0.00465    0.00791
 41 Pd    0.00289   -0.02226    0.06784
 42 Pd   -0.05536    0.01374    0.05967
 43 Pd   -0.00927    0.05372    0.00397
 44 Pd    0.01408   -0.01596    0.03196
 45 Pd   -0.00295   -0.00946    0.03232
 46 Pd    0.00773    0.00918   -0.00596
 47 Au   -0.00172   -0.01453    0.12641
 48 Au   -0.02494   -0.00952   -0.10093
 49 Pd   -0.00880    0.03166    0.02054
 50 Pd   -0.02676   -0.03833   -0.00714
 51 Pd    0.02028    0.03103    0.00546
 52 Au   -0.00659    0.03335    0.00621
 53 Pd    0.01162    0.04218    0.12929
 54 Pd    0.01470    0.02030    0.00278
 55 Pd   -0.02770   -0.00832    0.04103
 56 Au   -0.02904    0.01076    0.05027
 57 Pd    0.01619   -0.01125   -0.03453
 58 Au   -0.02484    0.01088   -0.02332
 59 Pd   -0.05076    0.00228   -0.02601
 60 Pd    0.00787    0.02524    0.02712
 61 Pd   -0.00081   -0.01393    0.05177
 62 Pd    0.01662    0.00255    0.02120
 63 Pd   -0.01048   -0.00975    0.03083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708951   -0.025524   10.018523    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.137167    2.480317    9.930172    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.529116   -0.020415    9.928995    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961645    2.470622   10.030293    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375769    3.277391   12.346504    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951483    0.829873   12.336072    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546232    3.273388   12.346620    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131378    0.814516   12.342212    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539998    1.637619   14.628655    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969116    4.073465   14.635977    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.351846    1.644762   14.640848    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777804    4.109644   14.628848    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189981    4.915304   16.928388    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.761513    2.464673   16.952653    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.372357    4.915755   16.921916    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954648    2.455800   16.931061    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539907    4.929437   10.020117    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.972390    7.364703   10.005722    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.361558    4.914077    9.921565    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785062    7.377359   10.028720    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213516    8.190649   12.342900    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792754    5.738253   12.335401    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.399854    8.186020   12.345487    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.979483    5.707886   12.329161    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392652    6.554450   14.632126    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799949    9.010141   14.627950    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195839    6.557689   14.635280    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.611475    9.030329   14.627167    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373203    0.023561   16.939742    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.616095    7.385542   17.063093    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525227    0.020667   16.921793    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774955    7.375101   16.929813    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.373109   -0.001716    9.914324    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784068    2.464780   10.011231    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873737   -0.009723    9.885956    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.289002    2.462754    9.921203    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706716    3.280468   12.341829    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.309555    0.828829   12.329132    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205715    3.294549   12.328327    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.770454    0.839576   12.321399    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.210928    1.638509   14.647803    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630558    4.094079   14.632512    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.728222    1.635869   14.643010    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130871    4.060783   14.631316    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544609    4.886802   16.958310    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.146348    2.453506   16.935000    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.724479    4.903127   16.959095    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.297552    2.459381   17.062079    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.217582    4.941256    9.915970    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641823    7.362677   10.021729    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711349    4.936431   10.009903    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.114223    7.334651    9.995642    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539407    8.194822   12.315567    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115474    5.705631   12.311662    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029087    8.197812   12.320182    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.619770    5.733951   12.320419    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.038112    6.550537   14.643530    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451022    9.026340   14.644502    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.563607    6.533302   14.662693    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.991036    9.012241   14.648464    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722997   -0.015256   16.938628    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977198    7.378316   16.965315    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859066   -0.026136   16.961033    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134729    7.384720   16.981302    ( 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 22:21:02  -186.523743  -2.71
iter:   2 22:24:14  -186.989782  -3.00  -2.58
iter:   3 22:27:28  -186.531701c -3.25  -2.39
iter:   4 22:30:41  -186.256188  -4.20  -2.59
iter:   5 22:33:48  -186.252038c -4.71  -3.23
iter:   6 22:36:59  -186.249349c -4.89  -3.30
iter:   7 22:40:10  -186.247626c -5.09  -3.43
iter:   8 22:43:19  -186.247189c -5.44  -3.56
iter:   9 22:46:30  -186.247265c -5.73  -3.64
iter:  10 22:49:42  -186.246864c -5.68  -3.75
iter:  11 22:52:54  -186.248145c -5.78  -3.70
iter:  12 22:56:05  -186.246589c -6.21  -3.80
iter:  13 22:59:19  -186.246649c -6.58  -3.96
iter:  14 23:02:36  -186.246568c -6.68  -4.09c
iter:  15 23:05:50  -186.246640c -6.71  -4.18c
iter:  16 23:09:08  -186.246507c -7.07  -4.32c
iter:  17 23:12:21  -186.246810c -6.99  -4.36c
iter:  18 23:15:35  -186.246471c -7.32  -4.30c
iter:  19 23:18:50  -186.246539c -7.51c -4.48c

Converged after 19 iterations.

Dipole moment: (-28.608224, 4.342310, 0.043232) |e|*Ang

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

Kinetic:       -338.997712
Potential:      +60.843419
External:        +0.000000
XC:             +98.169731
Entropy (-ST):   -3.566633
Local:           -4.478661
--------------------------
Free energy:   -188.029855
Extrapolated:  -186.246539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47083    1.47536
  0   478     -0.45488    1.41131
  0   479     -0.43651    1.33225
  0   480     -0.41445    1.23083

  1   477     -0.39277    1.12597
  1   478     -0.37847    1.05510
  1   479     -0.36752    1.00038
  1   480     -0.35808    0.95321


Fermi level: -0.36744

No gap

Forces in eV/Ang:
  0 Pd   -0.00630    0.01349    0.02401
  1 Au   -0.00166   -0.00133   -0.02828
  2 Au   -0.00093   -0.00361   -0.04582
  3 Pd    0.01664   -0.00077    0.00830
  4 Pd    0.00560   -0.00482   -0.01107
  5 Pd    0.05377   -0.04012   -0.02146
  6 Pd   -0.02383    0.01494   -0.00448
  7 Pd   -0.04002    0.00866   -0.01753
  8 Pd    0.00712   -0.00229   -0.04456
  9 Pd   -0.01868   -0.00886   -0.02019
 10 Pd    0.02199   -0.03558   -0.07174
 11 Pd    0.02986    0.00164   -0.04853
 12 Pd    0.01205   -0.00420    0.01442
 13 Pd    0.01229    0.00099    0.02982
 14 Pd   -0.00648    0.01185    0.01254
 15 Pd    0.00096   -0.00697    0.03235
 16 Pd    0.00395    0.00084    0.03580
 17 Pd    0.00178    0.00466    0.03280
 18 Au   -0.01831   -0.01032   -0.04125
 19 Pd    0.00200    0.01002    0.01302
 20 Pd   -0.00658    0.00126    0.00054
 21 Pd    0.03388   -0.00917   -0.01339
 22 Pd   -0.01365    0.02966    0.03330
 23 Pd   -0.00809    0.00684   -0.01936
 24 Pd    0.02382   -0.00277   -0.01403
 25 Pd   -0.02630    0.01730   -0.04244
 26 Pd    0.00020   -0.00641   -0.01265
 27 Pd    0.03849   -0.01737    0.00409
 28 Pd    0.00011   -0.01301    0.01111
 29 Au    0.00778   -0.01221    0.07520
 30 Pd    0.00416   -0.01356    0.03056
 31 Pd    0.01147   -0.00452    0.02154
 32 Au    0.01957    0.00875   -0.04160
 33 Pd    0.01483   -0.01925   -0.01060
 34 Au    0.00152    0.00878   -0.02801
 35 Au   -0.01380   -0.01340   -0.03089
 36 Pd   -0.01099   -0.01201   -0.01016
 37 Pd   -0.04081    0.02005   -0.01754
 38 Pd    0.03814   -0.02126   -0.01629
 39 Pd    0.02490    0.00066   -0.02231
 40 Au   -0.00604   -0.00572   -0.03439
 41 Pd    0.02600   -0.02509    0.00885
 42 Pd   -0.02665    0.00773   -0.02202
 43 Pd   -0.03457    0.00913   -0.00848
 44 Pd   -0.00329    0.02078    0.03045
 45 Pd   -0.02172    0.00767    0.03929
 46 Pd   -0.00826   -0.00318    0.03050
 47 Au   -0.00883    0.00538    0.07766
 48 Au    0.02392   -0.00748   -0.05390
 49 Pd   -0.00514   -0.00238    0.00553
 50 Pd   -0.00233    0.00288    0.02713
 51 Pd    0.00701    0.00435    0.02558
 52 Au    0.00451    0.02003   -0.02108
 53 Pd   -0.03157    0.02666    0.04232
 54 Pd    0.01036   -0.00050    0.01138
 55 Pd    0.00779   -0.01546    0.03238
 56 Au   -0.01721    0.00878    0.01447
 57 Pd    0.01610    0.01003   -0.00320
 58 Au   -0.01787    0.04237    0.03158
 59 Pd   -0.03330    0.00235   -0.00405
 60 Pd   -0.01254    0.00648    0.03369
 61 Pd   -0.02590   -0.00641    0.01850
 62 Pd    0.00259   -0.00318    0.01769
 63 Pd    0.00045   -0.00576    0.01965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708958   -0.024262   10.026800    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.138339    2.481233    9.919368    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528754   -0.021499    9.915273    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963349    2.470381   10.038850    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377501    3.279753   12.345180    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956532    0.823557   12.327124    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542122    3.273013   12.346575    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130519    0.817301   12.335079    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540939    1.636629   14.621963    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966805    4.071075   14.634751    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.353641    1.640690   14.632549    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780984    4.109269   14.622145    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.189687    4.914593   16.925544    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.760584    2.465674   16.956431    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369007    4.918114   16.919571    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953589    2.454771   16.934306    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541892    4.931317   10.028609    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.973779    7.364628   10.013200    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.359913    4.912530    9.905722    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784406    7.376937   10.036510    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213518    8.193208   12.342848    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796881    5.734259   12.327892    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.398212    8.188585   12.354435    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.981883    5.706325   12.327836    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395129    6.554236   14.630055    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798321    9.012584   14.622496    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198890    6.559192   14.639090    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.614125    9.025459   14.632330    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370844    0.023740   16.940016    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.615736    7.385680   17.087531    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524472    0.020625   16.921619    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774910    7.375110   16.930362    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.375564   -0.001372    9.897497    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786394    2.463997   10.013331    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873875   -0.010295    9.868138    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.288337    2.462359    9.908308    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704637    3.276323   12.336703    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303266    0.833913   12.322868    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211430    3.294581   12.321099    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.773033    0.838895   12.312747    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213271    1.639511   14.651319    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633018    4.087388   14.639445    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.722987    1.637973   14.647246    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127559    4.061581   14.631380    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.545337    4.885742   16.964325    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.145976    2.453367   16.939496    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.725982    4.902782   16.963068    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.296642    2.458508   17.087110    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.219011    4.942158    9.897370    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641556    7.363016   10.026438    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710214    4.936548   10.014897    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.115517    7.333606    9.999485    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.538859    8.200499   12.311832    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112152    5.708379   12.322835    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029646    8.200877   12.320197    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.616572    5.730480   12.323951    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.034115    6.553657   14.653222    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451721    9.026423   14.644218    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.560935    6.537673   14.668971    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.987570    9.012648   14.649141    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.723638   -0.014259   16.942586    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.976130    7.377299   16.971687    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860092   -0.027900   16.964842    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134722    7.384349   16.987565    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:23:22  -186.473064  -2.91
iter:   2 23:26:27  -187.349408  -3.03  -2.65
iter:   3 23:29:33  -186.356889  -3.35  -2.32
iter:   4 23:32:41  -186.265419  -4.23  -2.85
iter:   5 23:35:51  -186.262135c -4.80  -3.30
iter:   6 23:38:55  -186.259885c -5.11  -3.37
iter:   7 23:42:04  -186.258845c -5.18  -3.48
iter:   8 23:45:11  -186.258385c -5.51  -3.62
iter:   9 23:48:20  -186.258669c -5.95  -3.70
iter:  10 23:51:27  -186.258062c -5.98  -3.76
iter:  11 23:54:35  -186.258612c -5.89  -3.76
iter:  12 23:57:39  -186.257845c -6.40  -3.96
iter:  13 00:00:43  -186.258023c -6.74  -4.06c
iter:  14 00:03:46  -186.257966c -6.92  -4.13c
iter:  15 00:06:47  -186.258024c -6.68  -4.20c
iter:  16 00:09:52  -186.257760c -7.01  -4.26c
iter:  17 00:13:01  -186.257912c -7.16  -4.29c
iter:  18 00:16:10  -186.257741c -7.40c -4.44c

Converged after 18 iterations.

Dipole moment: (-28.610596, 4.384381, 0.044194) |e|*Ang

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

Kinetic:       -342.636586
Potential:      +63.872433
External:        +0.000000
XC:             +98.779958
Entropy (-ST):   -3.560653
Local:           -4.493219
--------------------------
Free energy:   -188.038067
Extrapolated:  -186.257741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47363    1.47476
  0   478     -0.45710    1.40828
  0   479     -0.43845    1.32775
  0   480     -0.41737    1.23066

  1   477     -0.39437    1.11935
  1   478     -0.38095    1.05273
  1   479     -0.36961    0.99612
  1   480     -0.36018    0.94897


Fermi level: -0.37039

No gap

Forces in eV/Ang:
  0 Pd   -0.01091    0.00293   -0.00834
  1 Au   -0.00159    0.00437   -0.00528
  2 Au    0.00978    0.00101   -0.00730
  3 Pd    0.00712   -0.00245   -0.02685
  4 Pd    0.00029   -0.01252   -0.01636
  5 Pd    0.02444   -0.02903   -0.00090
  6 Pd   -0.01414    0.01076   -0.00579
  7 Pd   -0.02886    0.00462    0.00453
  8 Pd   -0.00104   -0.01154   -0.01230
  9 Pd   -0.01498    0.00428   -0.00838
 10 Pd    0.01557   -0.01197   -0.02635
 11 Pd    0.01557   -0.00401   -0.01994
 12 Pd    0.00596   -0.00417    0.02328
 13 Pd    0.00424   -0.00336   -0.00417
 14 Pd    0.01139   -0.00523    0.00009
 15 Pd    0.00996   -0.00910   -0.00784
 16 Pd   -0.02007   -0.00618    0.01718
 17 Pd    0.00629    0.01015    0.00797
 18 Au    0.00097   -0.00028    0.00303
 19 Pd   -0.00100    0.00852   -0.00770
 20 Pd   -0.00334    0.00037    0.00408
 21 Pd    0.02035    0.00686   -0.00807
 22 Pd   -0.01199    0.01927    0.00083
 23 Pd   -0.01815    0.02353    0.01178
 24 Pd    0.00804   -0.01071   -0.00299
 25 Pd   -0.01730    0.02999    0.00405
 26 Pd   -0.01393   -0.00595   -0.01741
 27 Pd    0.01170    0.00479   -0.00533
 28 Pd    0.01466   -0.00664    0.00365
 29 Au    0.00247   -0.01526    0.01474
 30 Pd   -0.00034   -0.01448    0.01190
 31 Pd    0.01173    0.00289    0.00897
 32 Au    0.00613   -0.00828   -0.00442
 33 Pd    0.00687   -0.00571   -0.03701
 34 Au    0.00926   -0.00390    0.00324
 35 Au   -0.00022   -0.00925   -0.01421
 36 Pd    0.00461    0.00686   -0.00068
 37 Pd   -0.02702    0.00164    0.00287
 38 Pd    0.02329   -0.01891   -0.00508
 39 Pd    0.02242    0.00576   -0.00663
 40 Au   -0.02745   -0.00701   -0.02783
 41 Pd    0.02423    0.00076   -0.00286
 42 Pd    0.00238   -0.01153   -0.02425
 43 Pd   -0.01869    0.00185    0.01142
 44 Pd   -0.00607    0.01899    0.00670
 45 Pd   -0.01780    0.00368    0.00673
 46 Pd   -0.01730   -0.01037    0.03421
 47 Au   -0.01161    0.00305    0.00950
 48 Au    0.01618   -0.00544   -0.00407
 49 Pd    0.00158   -0.00188   -0.00254
 50 Pd    0.01434    0.00865    0.02575
 51 Pd   -0.00188    0.00264    0.01631
 52 Au    0.00926   -0.01066    0.00377
 53 Pd   -0.02712    0.02977    0.01664
 54 Pd    0.00604   -0.02326    0.00938
 55 Pd    0.02414    0.00248    0.02628
 56 Au   -0.02030   -0.00757    0.00077
 57 Pd    0.02075    0.02463    0.00398
 58 Au    0.01480    0.00900   -0.00378
 59 Pd   -0.01815    0.00908    0.01126
 60 Pd   -0.01568   -0.00208    0.00932
 61 Pd   -0.01245    0.00075    0.00162
 62 Pd   -0.00566    0.00917    0.00712
 63 Pd   -0.00734    0.00263    0.02513

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.281    42.281   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    252.127   252.127   1.0% |
Hamiltonian:                                26.420     0.114   0.0% |
 Atomic:                                     3.128     0.968   0.0% |
  XC Correction:                             2.161     2.161   0.0% |
 Calculate atomic Hamiltonians:             17.354    17.354   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 5.751     5.751   0.0% |
LCAO initialization:                       269.616     0.415   0.0% |
 LCAO eigensolver:                          11.408     0.003   0.0% |
  Calculate projections:                     0.193     0.193   0.0% |
  DenseAtomicCorrection:                     0.151     0.151   0.0% |
  Distribute overlap matrix:                 0.336     0.336   0.0% |
  Orbital Layouts:                           1.991     1.991   0.0% |
  Potential matrix:                          8.662     8.662   0.0% |
  Sum over cells:                            0.072     0.072   0.0% |
 LCAO to grid:                             254.895   254.895   1.0% |
 Set positions (LCAO WFS):                   2.898     0.793   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.471     1.471   0.0% |
  ST tci:                                    0.512     0.512   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                0.692     0.692   0.0% |
Redistribute:                                0.067     0.067   0.0% |
SCF-cycle:                               23906.909   773.283   3.1% ||
 Davidson:                               21070.763  4832.909  19.7% |-------|
  Apply H:                                1396.546  1371.659   5.6% |-|
   HMM T:                                   24.887    24.887   0.1% |
  Subspace diag:                          3261.736     0.037   0.0% |
   calc_h_matrix:                         2062.238   686.591   2.8% ||
    Apply H:                              1375.647  1350.789   5.5% |-|
     HMM T:                                 24.858    24.858   0.1% |
   diagonalize:                             62.194    62.194   0.3% |
   rotate_psi:                            1137.267  1137.267   4.6% |-|
  calc. matrices:                         7204.927  4449.726  18.1% |------|
   Apply H:                               2755.201  2705.577  11.0% |---|
    HMM T:                                  49.624    49.624   0.2% |
  diagonalize:                            2118.200  2118.200   8.6% |--|
  rotate_psi:                             2256.444  2256.444   9.2% |---|
 Density:                                 1291.574     0.008   0.0% |
  Atomic density matrices:                   2.815     2.815   0.0% |
  Mix:                                     489.328   489.328   2.0% ||
  Multipole moments:                         0.190     0.190   0.0% |
  Pseudo density:                          799.233   799.225   3.3% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              688.040     2.783   0.0% |
  Atomic:                                  111.975    65.754   0.3% |
   XC Correction:                           46.222    46.222   0.2% |
  Calculate atomic Hamiltonians:           428.081   428.081   1.7% ||
  Communicate:                               0.292     0.292   0.0% |
  Poisson:                                   1.861     1.861   0.0% |
  XC 3D grid:                              143.048   143.048   0.6% |
 Orthonormalize:                            83.249     0.003   0.0% |
  calc_s_matrix:                            13.724    13.724   0.1% |
  inverse-cholesky:                          1.023     1.023   0.0% |
  projections:                              45.781    45.781   0.2% |
  rotate_psi_s:                             22.718    22.718   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      91.689    91.689   0.4% |
-------------------------------------------------------------------
Total:                                             24589.802 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:17:00 2023
