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

User:   lacmarco@node500.cluster
Date:   Mon Mar 27 19:01:09 2023
Arch:   x86_64
Pid:    41725
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: 256.14 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     Pd    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Au     Pd            
       Au     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Au     Pd           
               Au    AAu    PPd    PPd    Pd                
                                                            
                Pd    PAu    APd    APd    Pd               
           Pd    PPd    APd    PAu    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au     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 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    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 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 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 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 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 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:09:48  -239.917217
iter:   2 19:13:00  -224.946271  -1.32  -1.20
iter:   3 19:16:10  -244.820926  -1.30  -1.26
iter:   4 19:19:20  -208.383080  -1.19  -1.23
iter:   5 19:22:34  -200.841980  -0.72  -1.40
iter:   6 19:25:45  -192.526223  -1.89  -1.73
iter:   7 19:28:56  -188.866112  -2.25  -1.79
iter:   8 19:32:08  -186.566847  -2.19  -1.84
iter:   9 19:35:20  -185.809596  -2.02  -1.94
iter:  10 19:38:38  -186.167316  -2.69  -2.12
iter:  11 19:41:54  -186.659975  -2.81  -2.14
iter:  12 19:45:14  -185.493904  -3.20  -2.13
iter:  13 19:48:33  -185.303570  -3.27  -2.29
iter:  14 19:51:52  -185.158615c -3.25  -2.44
iter:  15 19:55:10  -185.118731c -3.71  -2.59
iter:  16 19:58:30  -185.099369c -4.05  -2.68
iter:  17 20:01:49  -185.243157c -3.89  -2.74
iter:  18 20:05:09  -185.056519c -3.94  -2.63
iter:  19 20:08:25  -185.049564c -4.02  -2.94
iter:  20 20:11:40  -185.041905c -4.72  -3.11
iter:  21 20:14:52  -185.041153c -5.30  -3.21
iter:  22 20:18:07  -185.040660c -5.49  -3.24
iter:  23 20:21:21  -185.051623c -4.78  -3.27
iter:  24 20:24:33  -185.040215c -5.16  -3.26
iter:  25 20:27:45  -185.040117c -5.51  -3.38
iter:  26 20:30:59  -185.040316c -5.79  -3.59
iter:  27 20:34:16  -185.040729c -5.94  -3.67
iter:  28 20:37:34  -185.040014c -6.23  -3.71
iter:  29 20:40:46  -185.040328c -6.25  -3.84
iter:  30 20:43:57  -185.039381c -5.93  -3.91
iter:  31 20:47:11  -185.039724c -6.42  -3.73
iter:  32 20:50:30  -185.039507c -6.75  -4.11c
iter:  33 20:53:49  -185.039493c -6.92  -4.19c
iter:  34 20:57:12  -185.039273c -7.12  -4.28c
iter:  35 21:00:38  -185.039288c -7.36  -4.23c
iter:  36 21:04:04  -185.039185c -7.63c -4.35c

Converged after 36 iterations.

Dipole moment: (-31.818539, -1.386190, 0.032924) |e|*Ang

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

Kinetic:       -310.757504
Potential:      +38.762764
External:        +0.000000
XC:             +93.191256
Entropy (-ST):   -3.568324
Local:           -4.451539
--------------------------
Free energy:   -186.823347
Extrapolated:  -185.039185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45678    1.46991
  0   478     -0.44398    1.41857
  0   479     -0.42317    1.32918
  0   480     -0.40511    1.24644

  1   477     -0.38705    1.15991
  1   478     -0.37799    1.11551
  1   479     -0.36948    1.07334
  1   480     -0.36087    1.03042


Fermi level: -0.35479

No gap

Forces in eV/Ang:
  0 Pd   -0.10840    0.11307   -0.01017
  1 Pd   -0.06700   -0.06211   -0.11441
  2 Au    0.11335    0.30801   -0.63494
  3 Pd    0.17617   -0.02777   -0.08840
  4 Pd    0.13347    0.14347    0.08763
  5 Pd    0.19631    0.01570    0.05454
  6 Au    0.14249   -0.21271    0.03562
  7 Pd   -0.24668   -0.01950   -0.03833
  8 Au    0.22798   -0.10372    0.22225
  9 Pd    0.20189    0.17914    0.12967
 10 Pd    0.08590    0.05599    0.11087
 11 Pd   -0.09810   -0.12714   -0.01528
 12 Pd   -0.00437   -0.11421    0.00901
 13 Pd   -0.06461    0.12896   -0.08561
 14 Pd   -0.00900   -0.01480   -0.10228
 15 Pd    0.06856    0.05550    0.02783
 16 Au    0.02721   -0.09708   -0.80061
 17 Au   -0.08555    0.18294   -0.48677
 18 Pd    0.13868   -0.22634    0.00806
 19 Au   -0.02236   -0.25129   -0.62879
 20 Au    0.17634    0.02116    0.24186
 21 Pd   -0.14458   -0.35061    0.09502
 22 Pd   -0.22196    0.09890    0.35168
 23 Pd    0.36045    0.07709    0.40805
 24 Pd   -0.19413   -0.01781   -0.02545
 25 Pd   -0.16471   -0.11253    0.10165
 26 Au   -0.00131   -0.12579    0.20357
 27 Pd    0.22803    0.02859    0.12954
 28 Pd   -0.09788   -0.00493   -0.07420
 29 Pd    0.06881    0.05511    0.03442
 30 Pd    0.01494   -0.09805    0.04406
 31 Pd   -0.08837    0.05960    0.02444
 32 Pd    0.09548   -0.04931   -0.04540
 33 Pd   -0.15606    0.10002   -0.02229
 34 Pd   -0.06538   -0.06016   -0.04465
 35 Au    0.05175    0.01686   -0.41701
 36 Pd   -0.21340   -0.00286    0.05926
 37 Pd    0.09971   -0.14103    0.09468
 38 Pd   -0.04208    0.20450    0.18103
 39 Au   -0.04222   -0.01991    0.02873
 40 Pd   -0.09446    0.17974   -0.05941
 41 Pd   -0.02757   -0.01604   -0.04568
 42 Au   -0.21626    0.00140   -0.00064
 43 Pd   -0.07502    0.26298    0.26619
 44 Pd   -0.00963    0.02106   -0.12353
 45 Pd   -0.01582    0.08685    0.16795
 46 Pd    0.02287    0.01811   -0.07422
 47 Pd    0.00180    0.17530    0.05815
 48 Pd    0.00073   -0.01494    0.07544
 49 Pd    0.26387   -0.14971   -0.08311
 50 Pd   -0.14730    0.09396   -0.08138
 51 Pd   -0.19661    0.18056   -0.09023
 52 Pd    0.05834    0.09249    0.25155
 53 Au   -0.30969    0.29466    0.25538
 54 Pd    0.05507   -0.00728    0.06685
 55 Pd    0.00620   -0.19237   -0.04521
 56 Pd    0.11695    0.03859    0.10976
 57 Pd   -0.12948   -0.13023   -0.03484
 58 Pd    0.06682    0.04558    0.09092
 59 Pd    0.05569   -0.22883   -0.17023
 60 Pd    0.10645   -0.10050    0.08051
 61 Pd    0.09261   -0.10336   -0.08751
 62 Au   -0.02201   -0.01028    0.43363
 63 Pd   -0.08608   -0.14350   -0.08453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691431    0.011307    9.998983    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114336    2.451161    9.988559    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.551136    0.030801    9.936506    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.976182    2.454595    9.991160    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390677    3.290843   12.325595    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978196    0.820694   12.322286    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.554050    3.255225   12.320395    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096368    0.817174   12.313000    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.562598    1.627876   14.655890    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978754    4.113534   14.646632    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385920    1.643847   14.644752    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786284    4.082906   14.632137    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214421    4.903323   16.951398    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789633    2.470268   16.941937    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376430    4.913264   16.940270    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965421    2.462922   16.953281    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.542521    4.905036    9.919939    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.950010    7.390410    9.951323    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391197    4.892111   10.000806    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.793857    7.346987    9.937121    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.232493    8.193356   12.341019    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781636    5.698807   12.326335    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.355133    8.201131   12.352001    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.994610    5.741578   12.357638    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.357916    6.551211   14.631120    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779623    8.999112   14.643831    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214728    6.540414   14.654022    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.656425    9.013223   14.646619    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367542   -0.000493   16.943077    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640503    7.377627   16.953940    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541294   -0.009805   16.954904    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787257    7.378076   16.952941    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.386877   -0.004931    9.995460    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.780488    2.467374    9.997771    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858205   -0.006016    9.995535    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.288682    2.459058    9.958299    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.680932    3.276210   12.322758    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293479    0.805021   12.326300    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210650    3.296946   12.334935    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.791871    0.817133   12.319706    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205413    1.656222   14.627725    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630865    4.094016   14.629097    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.680646    1.638388   14.633602    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113534    4.121918   14.660284    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538837    4.916850   16.938145    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119455    2.466057   16.967293    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704559    4.916555   16.943076    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283688    2.474902   16.956313    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214931    4.913250   10.007544    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.660010    7.357145    9.991689    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687542    4.924140    9.991862    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.101375    7.390172    9.990977    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545634    8.200489   12.341988    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.090068    5.763334   12.342370    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057894    8.190512   12.323517    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634242    5.714631   12.312312    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.064082    6.556851   14.644641    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458204    8.997341   14.630181    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546482    6.557550   14.642757    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964134    8.987481   14.616643    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712917   -0.010050   16.958548    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.967826    7.361780   16.941747    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.862542   -0.001028   16.993861    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112428    7.357766   16.942045    ( 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 21:08:56  -201.275474  -1.53
iter:   2 21:12:18  -247.256390  -1.12  -1.73
iter:   3 21:15:44  -190.328436  -1.80  -1.46
iter:   4 21:19:07  -186.080890  -2.32  -2.07
iter:   5 21:22:26  -185.639968  -3.02  -2.38
iter:   6 21:25:47  -185.582168  -3.16  -2.49
iter:   7 21:29:07  -185.450148c -3.65  -2.50
iter:   8 21:32:28  -185.352357c -3.58  -2.63
iter:   9 21:35:48  -185.323968c -3.91  -2.84
iter:  10 21:39:05  -185.321312c -4.35  -3.00
iter:  11 21:42:26  -185.314658c -4.84  -3.07
iter:  12 21:45:46  -185.315681c -5.09  -3.15
iter:  13 21:49:06  -185.310368c -4.82  -3.18
iter:  14 21:52:26  -185.311974c -5.07  -3.23
iter:  15 21:55:48  -185.307865c -5.09  -3.35
iter:  16 21:59:10  -185.307015c -5.63  -3.41
iter:  17 22:02:36  -185.306600c -5.71  -3.53
iter:  18 22:06:02  -185.306497c -5.81  -3.49
iter:  19 22:09:28  -185.305783c -5.87  -3.67
iter:  20 22:12:48  -185.306200c -5.89  -3.63
iter:  21 22:16:02  -185.305618c -6.13  -3.79
iter:  22 22:19:19  -185.306230c -6.16  -3.85
iter:  23 22:22:38  -185.305629c -6.43  -3.92
iter:  24 22:25:53  -185.306229c -6.42  -4.00
iter:  25 22:29:06  -185.305857c -6.81  -4.02c
iter:  26 22:32:22  -185.306107c -7.11  -4.13c
iter:  27 22:35:39  -185.305984c -7.05  -4.13c
iter:  28 22:38:55  -185.306361c -6.99  -4.22c
iter:  29 22:42:12  -185.306017c -7.06  -4.23c
iter:  30 22:45:27  -185.306320c -7.43c -4.32c

Converged after 30 iterations.

Dipole moment: (-33.035975, -2.887863, 0.047992) |e|*Ang

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

Kinetic:       -323.108163
Potential:      +48.922897
External:        +0.000000
XC:             +95.118043
Entropy (-ST):   -3.571720
Local:           -4.453236
--------------------------
Free energy:   -187.092180
Extrapolated:  -185.306320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46034    1.46120
  0   478     -0.44776    1.41027
  0   479     -0.42600    1.31594
  0   480     -0.40764    1.23105

  1   477     -0.39446    1.16780
  1   478     -0.38408    1.11697
  1   479     -0.37632    1.07856
  1   480     -0.37064    1.05028


Fermi level: -0.36058

No gap

Forces in eV/Ang:
  0 Pd   -0.00553   -0.02509    0.01487
  1 Pd   -0.02353    0.05211   -0.02766
  2 Au    0.02814   -0.03204   -0.23670
  3 Pd    0.09896    0.01248   -0.03646
  4 Pd    0.01778   -0.03207    0.06109
  5 Pd    0.03122   -0.03046   -0.03126
  6 Au   -0.04626    0.14824   -0.03163
  7 Pd    0.02180   -0.05625   -0.02990
  8 Au   -0.05138    0.00431    0.07784
  9 Pd    0.01092   -0.00009    0.05095
 10 Pd    0.06991    0.03003    0.04798
 11 Pd   -0.02642   -0.00234    0.05810
 12 Pd   -0.00856   -0.04911    0.02742
 13 Pd   -0.01422    0.04496   -0.01970
 14 Pd    0.03013    0.01974   -0.02449
 15 Pd    0.02963    0.04844    0.07134
 16 Au   -0.01785    0.02792   -0.20157
 17 Au   -0.05345   -0.02451   -0.15378
 18 Pd   -0.02320   -0.06181    0.01961
 19 Au    0.05363    0.02095   -0.13480
 20 Au   -0.07319   -0.01017   -0.16058
 21 Pd    0.02700    0.07916    0.01460
 22 Pd    0.07608   -0.07837   -0.11480
 23 Pd   -0.08002    0.01735   -0.08476
 24 Pd    0.05710   -0.02408    0.08335
 25 Pd   -0.00495   -0.02229    0.06802
 26 Au   -0.02166   -0.05841    0.07063
 27 Pd    0.06637   -0.03519    0.07330
 28 Pd   -0.01010    0.01404   -0.01136
 29 Pd    0.01893    0.00208    0.05841
 30 Pd   -0.00942   -0.06092    0.06436
 31 Pd   -0.04107   -0.01700    0.03944
 32 Pd    0.03466   -0.01863   -0.02896
 33 Pd   -0.00573    0.01605    0.03304
 34 Pd   -0.04996    0.02964    0.02242
 35 Au   -0.07148    0.00452   -0.17479
 36 Pd   -0.02302    0.00307   -0.03369
 37 Pd   -0.09126    0.04744   -0.05436
 38 Pd    0.02599   -0.04696   -0.02992
 39 Au    0.06770    0.06048   -0.01160
 40 Pd   -0.05133   -0.04729    0.05992
 41 Pd   -0.02288    0.03512    0.02363
 42 Au    0.03268    0.00598    0.12099
 43 Pd    0.03991   -0.01300    0.04172
 44 Pd    0.01819    0.00857   -0.02106
 45 Pd   -0.01222    0.01500    0.07021
 46 Pd   -0.04432    0.01545    0.01583
 47 Pd   -0.00380    0.06154    0.03825
 48 Pd    0.00797   -0.04121    0.05050
 49 Pd    0.02260    0.00484    0.01524
 50 Pd    0.01789    0.02378   -0.02306
 51 Pd   -0.02039    0.02976   -0.00396
 52 Pd    0.02017   -0.02869   -0.00773
 53 Au    0.17890   -0.09353   -0.13112
 54 Pd   -0.02247    0.03884    0.01170
 55 Pd   -0.10538   -0.00690    0.03136
 56 Pd   -0.06779    0.03572    0.10220
 57 Pd    0.05383    0.01906    0.10095
 58 Pd    0.01126    0.02016    0.05451
 59 Pd   -0.11631    0.00887    0.15990
 60 Pd    0.01447   -0.01059    0.03380
 61 Pd    0.02631   -0.03038   -0.03249
 62 Au    0.01017   -0.00154    0.13126
 63 Pd   -0.01072   -0.04772   -0.02141

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689341    0.010187   10.000434    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110893    2.455878    9.984018    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.555714    0.031632    9.902404    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.989205    2.455547    9.986038    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394424    3.289395   12.333342    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984250    0.817652   12.319697    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.551071    3.268143   12.317504    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095290    0.810887   12.309271    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.560254    1.626903   14.667290    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982714    4.116001   14.653875    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394586    1.647834   14.651418    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782101    4.080897   14.638142    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213444    4.896489   16.954456    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787218    2.476861   16.938645    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379529    4.915171   16.936235    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969540    2.468871   16.961298    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.540988    4.906680    9.887304    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.943109    7.390317    9.928141    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.390633    4.882369   10.003015    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.799286    7.345754    9.914006    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.227100    8.192560   12.327183    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782525    5.702428   12.329210    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360204    8.194114   12.344582    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.991033    5.744500   12.354212    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361340    6.548389   14.639685    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.776816    8.995172   14.652513    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.212392    6.532425   14.664393    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.666679    9.009854   14.656252    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365107    0.000941   16.940836    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643479    7.378611   16.960665    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540493   -0.017679   16.962398    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781641    7.377081   16.957498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.391905   -0.007606    9.991735    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.777717    2.470474   10.000998    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851956   -0.003676    9.997316    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.281751    2.459774    9.933833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.675519    3.276499   12.319973    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285094    0.808147   12.321794    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212849    3.294749   12.334238    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.798530    0.823329   12.318862    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.198615    1.653648   14.633314    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628037    4.097552   14.630993    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.681152    1.639048   14.646536    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116766    4.124163   14.668428    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540651    4.918058   16.934183    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117928    2.468863   16.977127    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700134    4.918459   16.943743    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283306    2.483909   16.961209    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215793    4.908635   10.013990    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.666076    7.355593    9.992171    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687420    4.927983    9.988270    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.096475    7.395852    9.989305    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548599    8.198699   12.344639    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.104925    5.757402   12.331874    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056252    8.194567   12.325694    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623054    5.711233   12.315041    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058446    6.561206   14.657092    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462173    8.997579   14.640499    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548611    6.560338   14.649847    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952461    8.985266   14.631395    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715937   -0.012573   16.963278    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971922    7.357101   16.937061    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863325   -0.001336   17.013900    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110091    7.350676   16.938586    ( 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 22:50:12  -187.493341  -2.38
iter:   2 22:53:27  -198.426933  -1.98  -2.16
iter:   3 22:56:42  -185.929382  -2.45  -1.82
iter:   4 22:59:57  -185.403070  -3.19  -2.51
iter:   5 23:03:15  -185.376348  -3.89  -2.92
iter:   6 23:06:33  -185.367000c -4.27  -3.01
iter:   7 23:09:47  -185.358543c -4.87  -3.11
iter:   8 23:13:08  -185.356260c -4.68  -3.24
iter:   9 23:16:24  -185.353434c -5.02  -3.36
iter:  10 23:19:38  -185.355660c -5.67  -3.54
iter:  11 23:22:53  -185.352994c -5.75  -3.48
iter:  12 23:26:09  -185.352845c -5.63  -3.64
iter:  13 23:29:25  -185.352428c -5.76  -3.80
iter:  14 23:32:41  -185.352553c -6.40  -3.87
iter:  15 23:35:56  -185.352152c -6.52  -3.99
iter:  16 23:39:14  -185.353030c -6.35  -3.94
iter:  17 23:42:26  -185.351892c -6.46  -3.96
iter:  18 23:45:47  -185.351870c -6.77  -4.00c
iter:  19 23:49:06  -185.351868c -6.96  -4.20c
iter:  20 23:52:23  -185.352032c -6.70  -4.30c
iter:  21 23:55:41  -185.351911c -7.44c -4.55c

Converged after 21 iterations.

Dipole moment: (-32.745904, -2.487909, 0.058907) |e|*Ang

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

Kinetic:       -326.818321
Potential:      +51.852352
External:        +0.000000
XC:             +95.933166
Entropy (-ST):   -3.573719
Local:           -4.532247
--------------------------
Free energy:   -187.138770
Extrapolated:  -185.351911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46667    1.46791
  0   478     -0.45253    1.41091
  0   479     -0.43118    1.31849
  0   480     -0.41197    1.22972

  1   477     -0.39866    1.16583
  1   478     -0.38807    1.11390
  1   479     -0.37982    1.07303
  1   480     -0.37507    1.04938


Fermi level: -0.36519

No gap

Forces in eV/Ang:
  0 Pd    0.00856   -0.02968    0.00735
  1 Pd    0.00797    0.02745    0.00502
  2 Au    0.00784   -0.01166   -0.11889
  3 Pd   -0.00033    0.00355    0.00261
  4 Pd   -0.04428   -0.01089    0.04333
  5 Pd   -0.07429    0.00754   -0.02008
  6 Au   -0.00860    0.01247   -0.03347
  7 Pd    0.07129    0.00246   -0.00698
  8 Au   -0.01052    0.00476   -0.02783
  9 Pd   -0.04949   -0.03918   -0.02954
 10 Pd   -0.03494   -0.01883   -0.00406
 11 Pd    0.02603    0.01872   -0.00336
 12 Pd   -0.00679   -0.00452    0.06730
 13 Pd    0.01384   -0.00919    0.04767
 14 Pd    0.02345    0.01974    0.06026
 15 Pd   -0.00874    0.01238    0.06847
 16 Au   -0.00554    0.00813   -0.12219
 17 Au   -0.00249   -0.03027   -0.07493
 18 Pd   -0.02992    0.03072    0.02292
 19 Au    0.00785    0.00902   -0.07857
 20 Au   -0.03804    0.02207   -0.07027
 21 Pd    0.00020    0.08686   -0.01618
 22 Pd    0.02158   -0.04657   -0.09943
 23 Pd   -0.05421    0.01052   -0.12692
 24 Pd    0.04001    0.01407   -0.01769
 25 Pd    0.02862   -0.01004   -0.02293
 26 Au   -0.01355    0.05813   -0.00452
 27 Pd   -0.05565   -0.01541   -0.03520
 28 Pd    0.01748    0.02456    0.03810
 29 Pd   -0.02400   -0.00956    0.08572
 30 Pd   -0.00743   -0.02217    0.05787
 31 Pd    0.00694   -0.02372    0.07082
 32 Pd    0.00540    0.00244   -0.02660
 33 Pd    0.02038   -0.00662   -0.00698
 34 Pd   -0.01307    0.01534   -0.00660
 35 Au   -0.02629   -0.00792   -0.10547
 36 Pd    0.01199   -0.02241   -0.02733
 37 Pd    0.00473    0.03257   -0.00158
 38 Pd    0.02942   -0.04541   -0.02332
 39 Au    0.00841   -0.01519    0.01734
 40 Pd    0.03716   -0.05204    0.07430
 41 Pd    0.00922   -0.02080    0.00217
 42 Au    0.01046   -0.01120    0.00649
 43 Pd    0.01322   -0.02879   -0.04472
 44 Pd    0.01043   -0.00565    0.03754
 45 Pd    0.00519   -0.00049    0.06667
 46 Pd   -0.03045   -0.00089    0.04916
 47 Pd   -0.00850   -0.00075    0.03853
 48 Pd   -0.00467   -0.00478    0.01155
 49 Pd   -0.02271    0.01643    0.00253
 50 Pd    0.02563    0.00534   -0.00661
 51 Pd    0.01624   -0.00804   -0.00426
 52 Pd    0.01928   -0.02423   -0.04010
 53 Au    0.02746   -0.02574   -0.05394
 54 Pd    0.01016   -0.02437    0.03579
 55 Pd    0.02212    0.04923    0.04537
 56 Pd   -0.00901   -0.02104   -0.06758
 57 Pd    0.05755    0.03596    0.04642
 58 Pd   -0.02587   -0.01481   -0.03504
 59 Pd   -0.02928    0.06335    0.06140
 60 Pd   -0.01192    0.01595    0.05110
 61 Pd   -0.00654    0.00170    0.04386
 62 Au    0.00488    0.01376    0.10224
 63 Pd    0.01918   -0.00183    0.04357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688926    0.006334   10.002013    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110057    2.461318    9.982005    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.559492    0.032296    9.867280    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.995965    2.456279    9.983601    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390842    3.288152   12.343204    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977969    0.817443   12.316151    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.549463    3.274216   12.311881    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.103038    0.808340   12.306444    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.559188    1.626489   14.669863    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978933    4.112834   14.653820    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394149    1.647357   14.654473    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783216    4.081790   14.640228    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212061    4.892168   16.965049    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787651    2.479295   16.943184    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.384039    4.918615   16.942066    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970576    2.473517   16.974344    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539725    4.907916    9.851356    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.939211    7.387265    9.904730    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387150    4.880894   10.007166    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.802607    7.344899    9.889254    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.220619    8.195355   12.312991    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782055    5.713729   12.328848    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364016    8.185277   12.329900    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984270    5.747694   12.337876    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367117    6.548961   14.640876    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.778480    8.991377   14.653821    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.209506    6.536082   14.669584    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.664984    9.006445   14.656472    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365823    0.004895   16.944600    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641932    7.378077   16.975541    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539218   -0.024769   16.973867    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779578    7.373770   16.969324    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395439   -0.008751    9.986185    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.778324    2.471547   10.001326    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.847023   -0.000922    9.996922    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.275432    2.459111    9.906114    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.673468    3.273549   12.315381    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282669    0.813103   12.320180    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217576    3.288838   12.331858    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.802345    0.823854   12.321036    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200124    1.646513   14.645554    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627883    4.096166   14.631841    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.681474    1.637816   14.653102    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119532    4.122832   14.667533    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542813    4.917947   16.936811    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117869    2.470562   16.991585    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694170    4.919285   16.950296    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281987    2.488841   16.968981    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215539    4.905862   10.018864    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.667261    7.356235    9.992218    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689962    4.930979    9.985288    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.095332    7.398359    9.987435    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552893    8.195171   12.341872    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.113301    5.753091   12.321463    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057257    8.192975   12.331949    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621197    5.715282   12.322160    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055458    6.560482   14.654006    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470982    9.001795   14.651160    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546423    6.559820   14.648735    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943674    8.991540   14.645220    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716290   -0.012120   16.972831    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.973398    7.354643   16.940456    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864201    0.000346   17.039334    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111155    7.346431   16.942497    ( 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 00:00:23  -186.452820  -2.52
iter:   2 00:03:36  -190.216318  -2.33  -2.28
iter:   3 00:06:50  -186.036232  -2.67  -2.01
iter:   4 00:10:12  -185.410706  -3.66  -2.48
iter:   5 00:13:20  -185.397358  -4.28  -3.03
iter:   6 00:16:38  -185.394550c -4.48  -3.11
iter:   7 00:19:57  -185.385715c -4.78  -3.16
iter:   8 00:23:13  -185.383297c -4.84  -3.35
iter:   9 00:26:29  -185.383262c -5.54  -3.50
iter:  10 00:29:55  -185.382872c -5.73  -3.55
iter:  11 00:33:19  -185.383385c -5.71  -3.53
iter:  12 00:36:41  -185.381903c -5.81  -3.64
iter:  13 00:40:06  -185.381455c -5.97  -3.83
iter:  14 00:43:30  -185.381610c -6.46  -3.88
iter:  15 00:46:54  -185.381410c -6.64  -4.00c
iter:  16 00:50:18  -185.381141c -6.64  -4.06c
iter:  17 00:53:42  -185.381418c -6.58  -3.95
iter:  18 00:56:57  -185.381026c -6.83  -4.16c
iter:  19 01:00:17  -185.381042c -7.12  -4.24c
iter:  20 01:03:36  -185.381231c -6.83  -4.36c
iter:  21 01:06:55  -185.381187c -7.26  -4.56c
iter:  22 01:10:16  -185.381099c -7.64c -4.66c

Converged after 22 iterations.

Dipole moment: (-33.397980, -2.269233, 0.063168) |e|*Ang

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

Kinetic:       -334.003349
Potential:      +57.817323
External:        +0.000000
XC:             +97.128516
Entropy (-ST):   -3.567820
Local:           -4.539678
--------------------------
Free energy:   -187.165009
Extrapolated:  -185.381099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47319    1.47698
  0   478     -0.45741    1.41376
  0   479     -0.43707    1.32610
  0   480     -0.41570    1.22755

  1   477     -0.40186    1.16099
  1   478     -0.39127    1.10903
  1   479     -0.38328    1.06938
  1   480     -0.37812    1.04366


Fermi level: -0.36938

No gap

Forces in eV/Ang:
  0 Pd    0.01054   -0.00146   -0.00410
  1 Pd    0.00516   -0.01005   -0.00127
  2 Au   -0.00804    0.00746   -0.03562
  3 Pd   -0.03696   -0.00073    0.01295
  4 Pd   -0.00471    0.01173    0.00295
  5 Pd   -0.03627   -0.00541   -0.04092
  6 Au    0.00335   -0.02067   -0.04926
  7 Pd    0.02115    0.01706   -0.01973
  8 Au   -0.00358   -0.00721    0.01962
  9 Pd   -0.01593    0.00817   -0.01460
 10 Pd   -0.04439   -0.02545    0.00154
 11 Pd    0.03594    0.00973   -0.00902
 12 Pd   -0.00392    0.02506    0.03014
 13 Pd    0.00506   -0.01629    0.05004
 14 Pd    0.00159   -0.00208    0.03429
 15 Pd   -0.01860   -0.00887    0.02123
 16 Au   -0.00501   -0.01396   -0.06041
 17 Au    0.01528   -0.00011   -0.04065
 18 Pd   -0.00674    0.04092    0.01359
 19 Au   -0.01045   -0.00030   -0.04537
 20 Au    0.00885    0.02321   -0.03955
 21 Pd   -0.00029   -0.00066   -0.02435
 22 Pd   -0.03759    0.02510   -0.02594
 23 Pd   -0.00612   -0.01068   -0.06080
 24 Pd   -0.04781    0.01372   -0.04567
 25 Pd   -0.01090    0.01390   -0.02362
 26 Au    0.01923    0.03635    0.01503
 27 Pd   -0.04296    0.00102   -0.01655
 28 Pd    0.00753    0.00784    0.02912
 29 Pd   -0.01346   -0.01185    0.03060
 30 Pd   -0.00021    0.01338    0.01305
 31 Pd    0.01914   -0.00944    0.04865
 32 Pd   -0.01834    0.01196    0.01558
 33 Pd    0.00828   -0.00606    0.01169
 34 Pd    0.02301   -0.00683   -0.00710
 35 Au    0.02614   -0.00793   -0.02606
 36 Pd    0.00761   -0.02152   -0.03689
 37 Pd    0.05926   -0.00880    0.00468
 38 Pd   -0.00587   -0.00164   -0.00311
 39 Au   -0.04833   -0.03631    0.03173
 40 Pd    0.02384   -0.00098    0.04649
 41 Pd    0.00047   -0.01878    0.01287
 42 Au    0.03110   -0.00993   -0.01457
 43 Pd   -0.02415   -0.02340   -0.02140
 44 Pd    0.00186   -0.00941    0.02511
 45 Pd    0.01001   -0.00671    0.01860
 46 Pd   -0.00184   -0.00045    0.01225
 47 Pd    0.00378   -0.02474    0.03355
 48 Pd    0.00013    0.01807    0.01372
 49 Pd   -0.02496    0.01308    0.00265
 50 Pd   -0.00369   -0.01377    0.00501
 51 Pd    0.01978   -0.01400   -0.00640
 52 Pd    0.02136    0.01566   -0.02932
 53 Au   -0.03930   -0.00501   -0.02644
 54 Pd    0.02054    0.00005    0.01318
 55 Pd    0.04241    0.02308    0.01113
 56 Pd    0.02025   -0.02069   -0.02371
 57 Pd    0.00002    0.01008    0.02422
 58 Pd    0.00398   -0.02005   -0.04232
 59 Pd    0.05473    0.01013   -0.01693
 60 Pd   -0.00754    0.01476    0.03617
 61 Pd   -0.01507    0.01039    0.03271
 62 Au   -0.00037    0.00503    0.07660
 63 Pd    0.00486    0.01477    0.02549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689803    0.004806   10.002223    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109693    2.462553    9.980162    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.560478    0.033609    9.844579    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.995828    2.456626    9.983495    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390200    3.289050   12.348138    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972765    0.815816   12.308764    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.548681    3.276341   12.302715    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107815    0.808450   12.301971    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.557697    1.625152   14.676205    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976682    4.113758   14.653600    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390021    1.644669   14.657181    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787513    4.082915   14.641076    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210900    4.892852   16.972803    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787865    2.479300   16.950572    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.386233    4.919706   16.947369    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969271    2.474992   16.982766    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.538280    4.906734    9.825400    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.938592    7.386372    9.887119    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385105    4.883822   10.010722    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.803418    7.344419    9.870711    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.218724    8.199126   12.300042    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.782189    5.717614   12.326036    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.361108    8.184680   12.320396    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.980591    5.747738   12.324059    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362820    6.550308   14.637000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.776691    8.991382   14.653067    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.210872    6.540091   14.675680    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.661096    9.004820   14.656679    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366467    0.007389   16.949110    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640394    7.376504   16.985408    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.538645   -0.026719   16.980587    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780311    7.371308   16.980396    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.395035   -0.008039    9.986009    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.778981    2.471740   10.003920    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.847397   -0.000543    9.996308    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.275666    2.458003    9.889099    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.672681    3.269837   12.308243    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288166    0.814006   12.319201    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218548    3.286438   12.330555    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.798265    0.820503   12.325835    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202120    1.643804   14.656733    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627176    4.094101   14.634394    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.686172    1.636274   14.656129    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117710    4.119671   14.666321    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544107    4.916899   16.940032    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118871    2.470750   17.000416    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.691216    4.919927   16.953900    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282084    2.488906   16.976965    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215720    4.906496   10.023712    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.665528    7.357899    9.992766    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690118    4.930772    9.984324    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.096623    7.398443    9.985652    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.557761    8.195973   12.337621    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.113934    5.749597   12.312204    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059957    8.193651   12.335948    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623759    5.718756   12.326282    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056021    6.558509   14.653113    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474328    9.004409   14.660031    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546963    6.557572   14.644308    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946063    8.994078   14.650311    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716068   -0.010545   16.981584    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972687    7.354294   16.944739    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864588    0.001406   17.061730    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111531    7.345625   16.946215    ( 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 01:15:04  -185.982153  -2.76
iter:   2 01:18:22  -186.420049  -2.66  -2.39
iter:   3 01:21:41  -186.218416c -3.05  -2.35
iter:   4 01:25:00  -185.405018  -3.80  -2.37
iter:   5 01:28:18  -185.401144  -4.68  -3.19
iter:   6 01:31:37  -185.396458c -4.77  -3.26
iter:   7 01:34:48  -185.394073c -5.07  -3.37
iter:   8 01:38:06  -185.393238c -5.33  -3.53
iter:   9 01:41:26  -185.394838c -5.88  -3.63
iter:  10 01:44:46  -185.392820c -5.88  -3.59
iter:  11 01:48:05  -185.392843c -5.99  -3.62
iter:  12 01:51:24  -185.392572c -6.11  -3.84
iter:  13 01:54:42  -185.392474c -6.37  -3.97
iter:  14 01:58:00  -185.392400c -6.83  -4.00c
iter:  15 02:01:18  -185.392871c -6.75  -4.07c
iter:  16 02:04:38  -185.392209c -6.81  -4.03c
iter:  17 02:07:54  -185.392314c -6.75  -4.08c
iter:  18 02:11:12  -185.392268c -7.01  -4.31c
iter:  19 02:14:28  -185.392259c -7.41c -4.41c

Converged after 19 iterations.

Dipole moment: (-33.879659, -2.517287, 0.063251) |e|*Ang

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

Kinetic:       -340.072043
Potential:      +62.946754
External:        +0.000000
XC:             +98.070662
Entropy (-ST):   -3.563461
Local:           -4.555902
--------------------------
Free energy:   -187.173989
Extrapolated:  -185.392259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47760    1.48187
  0   478     -0.46076    1.41469
  0   479     -0.44187    1.33354
  0   480     -0.41836    1.22532

  1   477     -0.40446    1.15841
  1   478     -0.39419    1.10798
  1   479     -0.38622    1.06843
  1   480     -0.38024    1.03861


Fermi level: -0.37251

No gap

Forces in eV/Ang:
  0 Pd    0.01268    0.00327   -0.01315
  1 Pd    0.00254   -0.02401   -0.02113
  2 Au   -0.01765    0.00758    0.00450
  3 Pd   -0.02462    0.00575   -0.00091
  4 Pd    0.00298    0.00496    0.00352
  5 Pd   -0.03265    0.00802   -0.00454
  6 Au    0.01587   -0.02927    0.01176
  7 Pd    0.01320    0.01603   -0.01059
  8 Au    0.02337    0.01391   -0.02294
  9 Pd    0.00042    0.00170   -0.01329
 10 Pd   -0.03399    0.00128    0.01014
 11 Pd    0.00842    0.00696    0.00404
 12 Pd   -0.00274    0.01737    0.01122
 13 Pd   -0.00702   -0.01039    0.02421
 14 Pd   -0.01260   -0.00697   -0.00315
 15 Pd   -0.00707   -0.00921   -0.00163
 16 Au   -0.00092   -0.00985   -0.01776
 17 Au    0.01519    0.00745   -0.00230
 18 Pd    0.00421    0.02142   -0.00435
 19 Au   -0.01671    0.00125   -0.00745
 20 Au   -0.00200   -0.00578    0.01879
 21 Pd    0.01014    0.00219    0.00936
 22 Pd   -0.01860    0.02041   -0.00525
 23 Pd   -0.00035   -0.00785   -0.02876
 24 Pd   -0.02603    0.00465   -0.02953
 25 Pd   -0.00722   -0.01603   -0.01830
 26 Au   -0.01068    0.02799   -0.02496
 27 Pd   -0.02551    0.00310   -0.00912
 28 Pd   -0.00325   -0.01009    0.01394
 29 Pd    0.00956    0.00427    0.00623
 30 Pd    0.00266    0.01073   -0.00057
 31 Pd   -0.00077    0.01016    0.00583
 32 Pd   -0.01058    0.00852    0.01720
 33 Pd    0.00650   -0.00672    0.02128
 34 Pd    0.01899   -0.00040    0.00964
 35 Au    0.01532   -0.00146    0.02311
 36 Pd   -0.01457   -0.01640   -0.00779
 37 Pd    0.01752    0.00539    0.01780
 38 Pd    0.00006   -0.01342    0.01398
 39 Au    0.00050   -0.00742    0.03583
 40 Pd    0.01709   -0.00256    0.01587
 41 Pd    0.00489   -0.02152    0.00464
 42 Au   -0.00325    0.00727   -0.01948
 43 Pd   -0.01719   -0.00540   -0.02260
 44 Pd   -0.00782    0.00095    0.00376
 45 Pd    0.00300    0.00296    0.00830
 46 Pd    0.02063   -0.00196   -0.00426
 47 Pd    0.01142   -0.02418    0.01388
 48 Pd    0.00572    0.01247    0.00352
 49 Pd   -0.00456    0.00439   -0.00840
 50 Pd   -0.02288   -0.01195   -0.00706
 51 Pd    0.00946   -0.00673   -0.00492
 52 Pd    0.00219    0.01267   -0.00737
 53 Au   -0.02892    0.01736    0.01592
 54 Pd    0.01947   -0.01207    0.01398
 55 Pd    0.02155    0.00531    0.01788
 56 Pd    0.04274   -0.00778   -0.00342
 57 Pd    0.00431   -0.01248    0.02493
 58 Pd   -0.01054   -0.00498   -0.03201
 59 Pd    0.03265   -0.00158   -0.01129
 60 Pd   -0.00262   -0.00343    0.01304
 61 Pd   -0.01507    0.01164    0.00208
 62 Au    0.00085   -0.01331    0.01226
 63 Pd    0.00429    0.01544    0.00139

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    48.359    48.359   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    269.564   269.564   1.0% |
Hamiltonian:                                29.872     0.137   0.0% |
 Atomic:                                     3.914     1.966   0.0% |
  XC Correction:                             1.949     1.949   0.0% |
 Calculate atomic Hamiltonians:             19.731    19.731   0.1% |
 Communicate:                                0.031     0.031   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 5.972     5.972   0.0% |
LCAO initialization:                       300.710     0.416   0.0% |
 LCAO eigensolver:                          13.728     0.004   0.0% |
  Calculate projections:                     0.255     0.255   0.0% |
  DenseAtomicCorrection:                     0.203     0.203   0.0% |
  Distribute overlap matrix:                 0.497     0.497   0.0% |
  Orbital Layouts:                           3.733     3.733   0.0% |
  Potential matrix:                          8.955     8.955   0.0% |
  Sum over cells:                            0.080     0.080   0.0% |
 LCAO to grid:                             283.578   283.578   1.1% |
 Set positions (LCAO WFS):                   2.987     0.721   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.581     1.581   0.0% |
  ST tci:                                    0.547     0.547   0.0% |
  mktci:                                     0.132     0.132   0.0% |
PWDescriptor:                                1.076     1.076   0.0% |
Redistribute:                                0.068     0.068   0.0% |
SCF-cycle:                               25306.040   755.288   2.9% ||
 Davidson:                               22242.491  4835.117  18.6% |------|
  Apply H:                                1570.357  1539.248   5.9% |-|
   HMM T:                                   31.109    31.109   0.1% |
  Subspace diag:                          3483.042     0.040   0.0% |
   calc_h_matrix:                         2284.107   690.297   2.6% ||
    Apply H:                              1593.810  1559.021   6.0% |-|
     HMM T:                                 34.789    34.789   0.1% |
   diagonalize:                             61.163    61.163   0.2% |
   rotate_psi:                            1137.731  1137.731   4.4% |-|
  calc. matrices:                         7613.484  4492.849  17.2% |------|
   Apply H:                               3120.635  3058.018  11.7% |----|
    HMM T:                                  62.617    62.617   0.2% |
  diagonalize:                            2418.408  2418.408   9.3% |---|
  rotate_psi:                             2322.083  2322.083   8.9% |---|
 Density:                                 1484.309     0.009   0.0% |
  Atomic density matrices:                   3.296     3.296   0.0% |
  Mix:                                     580.121   580.121   2.2% ||
  Multipole moments:                         0.203     0.203   0.0% |
  Pseudo density:                          900.680   900.673   3.5% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              742.036     3.115   0.0% |
  Atomic:                                  103.902    55.106   0.2% |
   XC Correction:                           48.797    48.797   0.2% |
  Calculate atomic Hamiltonians:           484.084   484.084   1.9% ||
  Communicate:                               0.887     0.887   0.0% |
  Poisson:                                   1.980     1.980   0.0% |
  XC 3D grid:                              148.067   148.067   0.6% |
 Orthonormalize:                            81.917     0.003   0.0% |
  calc_s_matrix:                            13.506    13.506   0.1% |
  inverse-cholesky:                          1.005     1.005   0.0% |
  projections:                              44.659    44.659   0.2% |
  rotate_psi_s:                             22.744    22.744   0.1% |
Set symmetry:                                0.015     0.015   0.0% |
Other:                                      97.454    97.454   0.4% |
-------------------------------------------------------------------
Total:                                             26053.158 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 02:15:22 2023
