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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 17:08:22 2023
Arch:   x86_64
Pid:    88551
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.00 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    Au     Pd       
                                                            
            Au     Pd    AAu    APd    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Au     Au     Pd     Au           
               Pd    PPd    PPd    PAu    Au                
                                                            
                Pd    PAu    APd    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 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 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 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 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 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 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 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 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 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 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    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 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 17:15:50  -238.842153
iter:   2 17:18:11  -221.917746  -1.34  -1.20
iter:   3 17:20:33  -203.715427  -1.14  -1.27
iter:   4 17:22:54  -193.011541  -0.72  -1.40
iter:   5 17:25:17  -195.521407  -1.81  -1.75
iter:   6 17:27:38  -188.399552  -2.09  -1.72
iter:   7 17:30:00  -186.723500  -2.29  -1.83
iter:   8 17:32:20  -185.685623  -2.55  -1.95
iter:   9 17:34:40  -185.443746  -2.63  -2.04
iter:  10 17:37:04  -185.236557c -2.86  -2.15
iter:  11 17:39:24  -185.272226c -3.10  -2.22
iter:  12 17:41:45  -185.061169c -3.17  -2.26
iter:  13 17:44:08  -184.624975  -2.98  -2.32
iter:  14 17:46:30  -184.557992  -3.31  -2.52
iter:  15 17:48:52  -184.531987c -3.79  -2.66
iter:  16 17:51:14  -184.519124c -4.15  -2.70
iter:  17 17:53:37  -184.543957c -4.07  -2.78
iter:  18 17:55:59  -184.512662c -4.34  -2.75
iter:  19 17:58:22  -184.492955c -4.47  -2.86
iter:  20 18:00:42  -184.489988c -4.62  -3.03
iter:  21 18:03:05  -184.488297c -5.03  -3.12
iter:  22 18:05:30  -184.487184c -4.92  -3.17
iter:  23 18:07:52  -184.485671c -5.00  -3.24
iter:  24 18:10:12  -184.488133c -5.13  -3.33
iter:  25 18:12:33  -184.482573c -5.44  -3.31
iter:  26 18:14:52  -184.482410c -5.76  -3.54
iter:  27 18:17:08  -184.482252c -5.56  -3.62
iter:  28 18:19:29  -184.482350c -6.25  -3.69
iter:  29 18:21:50  -184.482354c -6.43  -3.73
iter:  30 18:24:10  -184.482412c -6.48  -3.76
iter:  31 18:26:32  -184.482420c -6.65  -3.78
iter:  32 18:28:52  -184.482542c -6.49  -3.83
iter:  33 18:31:12  -184.482515c -6.59  -3.94
iter:  34 18:33:32  -184.482730c -6.49  -4.04c
iter:  35 18:35:53  -184.482531c -6.75  -4.01c
iter:  36 18:38:13  -184.482345c -6.84  -4.17c
iter:  37 18:40:33  -184.482365c -7.15  -4.39c
iter:  38 18:42:50  -184.482311c -7.56c -4.40c

Converged after 38 iterations.

Dipole moment: (-27.285825, 1.628016, 0.000865) |e|*Ang

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

Kinetic:       -301.524289
Potential:      +31.539992
External:        +0.000000
XC:             +91.761953
Entropy (-ST):   -3.518089
Local:           -4.500923
--------------------------
Free energy:   -186.241356
Extrapolated:  -184.482311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45851    1.47745
  0   478     -0.44471    1.42246
  0   479     -0.43106    1.36481
  0   480     -0.41519    1.29412

  1   477     -0.40077    1.22696
  1   478     -0.38758    1.16357
  1   479     -0.35938    1.02404
  1   480     -0.34595    0.95694


Fermi level: -0.35457

No gap

Forces in eV/Ang:
  0 Pd    0.10550    0.21977   -0.07091
  1 Pd   -0.08468   -0.05242   -0.01529
  2 Pd   -0.15077   -0.01863    0.03999
  3 Pd    0.02095    0.09272   -0.03087
  4 Pd    0.16958    0.01667    0.06828
  5 Pd   -0.10852    0.17027    0.06491
  6 Au   -0.00444   -0.00729   -0.01234
  7 Pd   -0.03353    0.02708    0.02560
  8 Pd   -0.19947   -0.00645   -0.05224
  9 Pd    0.06961   -0.14800   -0.04930
 10 Pd    0.03300    0.09746   -0.18935
 11 Pd   -0.03427    0.00304   -0.10381
 12 Pd   -0.05256    0.13578   -0.06064
 13 Pd   -0.08134    0.04625    0.08048
 14 Pd    0.11368    0.01416    0.05671
 15 Au   -0.00150    0.03389    0.45123
 16 Pd   -0.08762   -0.04630   -0.06179
 17 Au   -0.00612   -0.15970   -0.79550
 18 Pd    0.11229   -0.12937    0.05901
 19 Pd    0.19562   -0.04184   -0.08003
 20 Pd   -0.16296    0.10223   -0.08594
 21 Pd    0.02263   -0.22465   -0.06473
 22 Au    0.41274    0.22677    0.00490
 23 Pd    0.07383   -0.38663   -0.10940
 24 Au    0.25233   -0.13290    0.20930
 25 Pd   -0.00323    0.20681    0.10306
 26 Pd    0.00462   -0.11358    0.10750
 27 Au   -0.10892    0.05357    0.19367
 28 Pd    0.11885   -0.07868    0.05591
 29 Pd   -0.00792   -0.10818    0.00746
 30 Pd   -0.14962   -0.07922    0.05070
 31 Pd    0.04152    0.04517    0.04362
 32 Au   -0.02650    0.14344   -0.62455
 33 Pd    0.07469    0.11797    0.09058
 34 Pd    0.06711    0.23875   -0.10427
 35 Pd   -0.00056   -0.03865    0.11215
 36 Pd   -0.05093   -0.13912    0.06019
 37 Pd    0.07870    0.30290   -0.06957
 38 Pd   -0.08651   -0.04727   -0.07612
 39 Pd    0.04279    0.34400    0.04254
 40 Au   -0.15878   -0.08447   -0.20505
 41 Pd    0.10271    0.18264   -0.08626
 42 Pd    0.26555   -0.05037   -0.20042
 43 Pd   -0.13394   -0.09223    0.06331
 44 Pd   -0.09338    0.00632    0.03006
 45 Pd   -0.00517   -0.00207   -0.05960
 46 Pd    0.02048    0.09239   -0.05825
 47 Au    0.11955    0.06344    0.60283
 48 Pd   -0.07447   -0.02859   -0.02106
 49 Pd   -0.16208   -0.06997   -0.18388
 50 Pd    0.05809   -0.04622   -0.05513
 51 Pd   -0.03773   -0.21159   -0.23650
 52 Au   -0.15407    0.18811    0.01277
 53 Pd    0.00505   -0.23124   -0.06418
 54 Au   -0.02838   -0.04058   -0.00236
 55 Au   -0.12729   -0.22722   -0.01775
 56 Pd   -0.00508   -0.18205    0.26905
 57 Pd    0.00689    0.08506    0.25779
 58 Au   -0.24232   -0.12054    0.23198
 59 Pd    0.07389    0.21595    0.23131
 60 Pd    0.10523   -0.11250   -0.03965
 61 Pd    0.00458    0.11701    0.15572
 62 Pd   -0.07595   -0.18061    0.08588
 63 Pd   -0.04321    0.04993    0.03426

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.712822    0.021977    9.992909    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112568    2.452130    9.998471    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.524723   -0.001863   10.003999    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960660    2.466644    9.996913    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394288    3.278163   12.323660    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947713    0.836151   12.323323    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539357    3.275767   12.315599    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117683    0.821832   12.319392    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.519853    1.637603   14.628441    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965526    4.080821   14.628735    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380630    1.647994   14.614731    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792666    4.095924   14.623284    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209603    4.928322   16.944433    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787960    2.461997   16.958545    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.388697    4.916160   16.956169    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958415    2.460762   16.995621    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531039    4.910114    9.993821    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.957953    7.356146    9.920450    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.388559    4.901807   10.005901    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.815656    7.367932    9.991997    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198563    8.201463   12.308239    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798357    5.711403   12.310359    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.418603    8.213917   12.317322    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965948    5.695205   12.305893    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.402563    6.539702   14.654595    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795771    9.031045   14.643971    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215320    6.541634   14.644415    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622730    9.015721   14.653032    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.389214   -0.007868   16.956088    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632830    7.361298   16.951244    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524838   -0.007922   16.955568    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800246    7.376634   16.954859    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.374679    0.014344    9.937545    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803562    2.469169   10.009058    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871454    0.023875    9.989573    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283452    2.453507   10.011215    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697179    3.262584   12.322851    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291377    0.849414   12.309876    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206207    3.271769   12.309221    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800373    0.853524   12.321087    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.198980    1.629801   14.613161    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643894    4.113884   14.625039    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.728827    1.633211   14.613624    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107642    4.086397   14.639996    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530462    4.915376   16.953504    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120519    2.457165   16.944538    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704319    4.923983   16.944673    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.295462    2.463716   17.010781    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207412    4.911885    9.997894    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.617414    7.365119    9.981612    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708081    4.910122    9.994487    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117263    7.350957    9.976350    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.524393    8.210051   12.318110    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121541    5.710744   12.310415    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.049549    8.187182   12.316597    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.620894    5.711146   12.315057    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051879    6.534788   14.660570    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471841    9.018870   14.659444    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.515569    6.540938   14.656863    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965954    9.031959   14.656797    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712795   -0.011250   16.946533    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959023    7.383817   16.966070    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857147   -0.018061   16.959086    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.116715    7.377109   16.953924    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:46:11  -189.634429  -1.63
iter:   2 18:48:36  -185.603118  -2.12  -2.02
iter:   3 18:50:55  -185.326284  -2.84  -2.36
iter:   4 18:53:19  -185.814900  -3.06  -2.37
iter:   5 18:55:44  -184.859226  -3.25  -2.25
iter:   6 18:58:08  -184.756874  -3.40  -2.65
iter:   7 19:00:33  -184.730611c -3.81  -2.85
iter:   8 19:02:58  -184.726444c -4.15  -2.99
iter:   9 19:05:24  -184.724105c -4.76  -3.08
iter:  10 19:07:42  -184.732032c -4.86  -3.13
iter:  11 19:09:47  -184.726955c -4.88  -3.07
iter:  12 19:11:52  -184.719179c -4.92  -3.14
iter:  13 19:13:58  -184.717730c -5.11  -3.35
iter:  14 19:16:24  -184.717505c -5.49  -3.41
iter:  15 19:18:41  -184.717283c -5.75  -3.48
iter:  16 19:20:50  -184.719017c -5.66  -3.53
iter:  17 19:22:59  -184.718083c -5.60  -3.43
iter:  18 19:25:10  -184.716720c -5.73  -3.53
iter:  19 19:27:20  -184.716296c -6.11  -3.77
iter:  20 19:29:29  -184.716213c -6.25  -3.80
iter:  21 19:31:38  -184.716165c -6.30  -3.88
iter:  22 19:33:58  -184.716241c -6.33  -3.94
iter:  23 19:36:16  -184.716114c -6.49  -3.88
iter:  24 19:38:28  -184.716081c -6.86  -3.98
iter:  25 19:40:41  -184.716001c -7.02  -4.08c
iter:  26 19:43:05  -184.716068c -6.95  -4.12c
iter:  27 19:45:32  -184.716110c -7.07  -4.19c
iter:  28 19:48:06  -184.716079c -7.28  -4.24c
iter:  29 19:50:42  -184.716102c -7.53c -4.26c

Converged after 29 iterations.

Dipole moment: (-26.165549, 3.389609, 0.004073) |e|*Ang

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

Kinetic:       -315.281132
Potential:      +43.184230
External:        +0.000000
XC:             +93.591681
Entropy (-ST):   -3.525435
Local:           -4.448163
--------------------------
Free energy:   -186.478819
Extrapolated:  -184.716102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45868    1.45981
  0   478     -0.44826    1.41777
  0   479     -0.43285    1.35219
  0   480     -0.41961    1.29289

  1   477     -0.40648    1.23177
  1   478     -0.39246    1.16447
  1   479     -0.36440    1.02565
  1   480     -0.35144    0.96091


Fermi level: -0.35927

No gap

Forces in eV/Ang:
  0 Pd    0.01893    0.05092   -0.05665
  1 Pd   -0.03414   -0.00366   -0.00365
  2 Pd   -0.04728    0.02486    0.02536
  3 Pd    0.00909    0.05808   -0.00197
  4 Pd    0.03748   -0.02212   -0.00490
  5 Pd    0.02541    0.00717   -0.05877
  6 Au   -0.03022   -0.05362   -0.02657
  7 Pd    0.03285    0.09797   -0.04447
  8 Pd    0.01376    0.05162    0.08144
  9 Pd   -0.01230   -0.10312    0.07608
 10 Pd   -0.11511    0.04507    0.03941
 11 Pd    0.06385   -0.06702   -0.01420
 12 Pd   -0.01485    0.02353   -0.04382
 13 Pd    0.01485    0.00496   -0.01012
 14 Pd    0.03022   -0.00433    0.06408
 15 Au   -0.01305   -0.03265    0.19595
 16 Pd   -0.03880   -0.06132   -0.09434
 17 Au    0.04517   -0.00131   -0.26687
 18 Pd    0.05714   -0.06534   -0.01193
 19 Pd    0.03258   -0.04430   -0.08128
 20 Pd    0.09908   -0.00329    0.02352
 21 Pd   -0.01573   -0.04027   -0.02373
 22 Au   -0.17917   -0.07789   -0.08734
 23 Pd    0.05721    0.09245   -0.05208
 24 Au   -0.07172    0.05412   -0.02054
 25 Pd    0.01772    0.02923    0.06643
 26 Pd    0.02978    0.01794   -0.01679
 27 Au   -0.00982   -0.00381    0.02381
 28 Pd    0.01261    0.00445    0.06008
 29 Pd   -0.01363   -0.04020    0.06083
 30 Pd   -0.04492   -0.00898    0.08474
 31 Pd    0.03938    0.04207    0.08476
 32 Au   -0.01207    0.01799   -0.24874
 33 Pd    0.03278    0.06968    0.00458
 34 Pd    0.03472    0.07476   -0.03524
 35 Pd    0.00670    0.04612    0.02106
 36 Pd   -0.00380   -0.03761   -0.00175
 37 Pd    0.04306    0.04182   -0.04043
 38 Pd    0.00238    0.01572   -0.02513
 39 Pd   -0.10764    0.03170   -0.16059
 40 Au    0.14765    0.12553    0.18702
 41 Pd   -0.01562   -0.13082    0.07192
 42 Pd   -0.05662    0.05737    0.03885
 43 Pd   -0.02985   -0.08919    0.01443
 44 Pd   -0.01798   -0.01967    0.04149
 45 Pd    0.00038   -0.01801   -0.02908
 46 Pd   -0.00462    0.02131    0.03406
 47 Au   -0.00570   -0.02033    0.16333
 48 Pd   -0.00839   -0.03750   -0.07274
 49 Pd   -0.03983   -0.03067   -0.07276
 50 Pd   -0.01180   -0.06020   -0.03846
 51 Pd   -0.03735   -0.05577   -0.11119
 52 Au    0.18253   -0.00460   -0.08047
 53 Pd   -0.02404   -0.05611   -0.00310
 54 Au   -0.08871    0.04234   -0.06768
 55 Au   -0.01027    0.02053   -0.06152
 56 Pd   -0.05246    0.00281    0.02617
 57 Pd   -0.06680   -0.00924    0.06297
 58 Au    0.08609   -0.00667   -0.03671
 59 Pd    0.05059   -0.00776    0.01916
 60 Pd    0.03258   -0.00461    0.02339
 61 Pd    0.01110    0.03073    0.09373
 62 Pd   -0.00097   -0.00233    0.10025
 63 Pd   -0.03926    0.02226    0.13489

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717190    0.032390    9.984957    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106897    2.450615    9.997735    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516170    0.000587   10.007732    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962137    2.475216    9.996042    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.402116    3.275985   12.324529    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948345    0.840532   12.317970    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.535813    3.269492   12.312306    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120733    0.833586   12.314850    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.517252    1.643364   14.636649    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965577    4.065948   14.636392    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368175    1.655180   14.615271    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799241    4.088334   14.619491    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206808    4.933850   16.938160    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787954    2.463530   16.959073    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.394526    4.915961   16.964673    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.956894    2.457741   17.027439    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524775    4.902143    9.981755    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.962983    7.352656    9.873332    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.397433    4.891639   10.005772    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.823469    7.361998    9.981041    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206469    8.203225   12.309127    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797034    5.702104   12.306295    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.406777    8.209766   12.307451    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.974026    5.697674   12.297657    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.399651    6.543102   14.656628    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797726    9.038710   14.653713    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218818    6.541307   14.644747    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.619330    9.016407   14.659802    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393141   -0.009006   16.964119    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631109    7.354444   16.958347    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516578   -0.010605   16.966305    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805612    7.382383   16.965452    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.372746    0.019399    9.896074    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808868    2.479595   10.011476    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876823    0.037407    9.983367    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284205    2.457965   10.015966    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695680    3.255379   12.323910    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.297941    0.860527   12.303804    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.204669    3.272575   12.304758    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788975    0.864340   12.303637    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.212521    1.642369   14.630229    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644258    4.102765   14.631447    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.727916    1.638709   14.613867    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.101431    4.074283   14.642969    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526456    4.913261   16.958871    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120454    2.455065   16.939970    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704220    4.928349   16.947344    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.297312    2.462722   17.042045    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204896    4.907004    9.989146    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.609475    7.360153    9.969457    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707949    4.902281    9.988942    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112208    7.340161    9.958704    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.542015    8.213462   12.309187    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118901    5.699499   12.308719    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.038825    8.191167   12.308819    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.617058    5.708737   12.307660    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045781    6.531300   14.669188    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464357    9.019594   14.672028    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.520331    6.537656   14.657524    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.973277    9.035591   14.663824    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718717   -0.014130   16.948375    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960386    7.389774   16.980031    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855448   -0.022105   16.972331    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111328    7.380695   16.970045    ( 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 19:54:22  -187.074575  -2.13
iter:   2 19:56:53  -188.235907  -2.23  -2.15
iter:   3 19:59:25  -187.188414  -2.50  -2.07
iter:   4 20:01:56  -184.871274  -3.27  -2.14
iter:   5 20:04:25  -184.807429  -3.89  -2.78
iter:   6 20:06:56  -184.789793c -4.15  -2.95
iter:   7 20:09:29  -184.781040c -4.51  -3.04
iter:   8 20:12:01  -184.774485c -4.41  -3.15
iter:   9 20:14:31  -184.776766c -4.87  -3.31
iter:  10 20:17:02  -184.774211c -5.42  -3.28
iter:  11 20:19:31  -184.772106c -5.71  -3.37
iter:  12 20:22:03  -184.771793c -5.63  -3.47
iter:  13 20:24:30  -184.770879c -5.40  -3.59
iter:  14 20:26:57  -184.771021c -5.95  -3.72
iter:  15 20:29:28  -184.771084c -6.27  -3.80
iter:  16 20:32:00  -184.771570c -6.17  -3.75
iter:  17 20:34:33  -184.770556c -6.23  -3.71
iter:  18 20:37:07  -184.770459c -6.15  -3.98
iter:  19 20:39:39  -184.770373c -6.64  -4.11c
iter:  20 20:42:09  -184.770440c -6.85  -4.20c
iter:  21 20:44:42  -184.770403c -6.94  -4.28c
iter:  22 20:47:13  -184.770697c -6.67  -4.25c
iter:  23 20:49:44  -184.770439c -6.92  -4.09c
iter:  24 20:52:15  -184.770464c -7.68c -4.55c

Converged after 24 iterations.

Dipole moment: (-26.978171, 3.160744, 0.004478) |e|*Ang

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

Kinetic:       -322.199267
Potential:      +48.883380
External:        +0.000000
XC:             +94.867650
Entropy (-ST):   -3.524860
Local:           -4.559796
--------------------------
Free energy:   -186.532894
Extrapolated:  -184.770464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46217    1.45457
  0   478     -0.45266    1.41604
  0   479     -0.43616    1.34557
  0   480     -0.42470    1.29417

  1   477     -0.41143    1.23244
  1   478     -0.39726    1.16442
  1   479     -0.37001    1.02966
  1   480     -0.35708    0.96502


Fermi level: -0.36408

No gap

Forces in eV/Ang:
  0 Pd   -0.02415   -0.04176   -0.04345
  1 Pd    0.00015    0.02198   -0.04828
  2 Pd    0.02428    0.01475    0.00114
  3 Pd    0.00627    0.00852   -0.01404
  4 Pd   -0.07340    0.01084    0.00698
  5 Pd    0.04846   -0.04954   -0.06682
  6 Au    0.04601    0.05261    0.00106
  7 Pd    0.00572   -0.05478    0.01697
  8 Pd    0.06825   -0.00217    0.08246
  9 Pd   -0.01991    0.01127    0.07493
 10 Pd   -0.02466   -0.03795    0.09055
 11 Pd    0.00732    0.01421    0.02836
 12 Pd    0.00022   -0.02727   -0.01235
 13 Pd    0.01581   -0.00586    0.00533
 14 Pd   -0.01232    0.00542    0.01685
 15 Au   -0.00140   -0.03144    0.12034
 16 Pd    0.00579   -0.01391   -0.04984
 17 Au    0.01653    0.01259   -0.12016
 18 Pd   -0.00972    0.01011   -0.04402
 19 Pd   -0.03437   -0.01781   -0.02574
 20 Pd   -0.01918   -0.01454    0.02856
 21 Pd   -0.00752    0.07610    0.01014
 22 Au   -0.03240   -0.04056   -0.09106
 23 Pd   -0.02483    0.08837   -0.05068
 24 Au   -0.03692    0.01125   -0.00769
 25 Pd   -0.00850   -0.02898   -0.05076
 26 Pd   -0.01307    0.01985   -0.05024
 27 Au    0.01565    0.01766    0.01346
 28 Pd   -0.04259    0.03011    0.05543
 29 Pd   -0.01076    0.01461    0.06948
 30 Pd    0.03888    0.01585    0.08744
 31 Pd    0.00405   -0.00230    0.05620
 32 Au   -0.00885   -0.02798   -0.11496
 33 Pd    0.00292    0.00024   -0.07615
 34 Pd    0.00553   -0.02470   -0.02201
 35 Pd    0.00670    0.05681   -0.04635
 36 Pd   -0.01270    0.06156   -0.00125
 37 Pd   -0.03526   -0.05741    0.03319
 38 Pd    0.05157    0.00216    0.03562
 39 Pd   -0.02372   -0.12010   -0.02626
 40 Au    0.02595   -0.04381    0.07608
 41 Pd   -0.00803   -0.06502    0.05873
 42 Pd   -0.08635    0.00746    0.09337
 43 Pd    0.01900    0.02825   -0.00298
 44 Pd    0.01461   -0.00234    0.01935
 45 Pd   -0.00973   -0.00837    0.03303
 46 Pd   -0.00937   -0.02463    0.05584
 47 Au   -0.00931   -0.01604    0.10143
 48 Pd    0.03379   -0.00374   -0.08559
 49 Pd    0.02162    0.00135   -0.04425
 50 Pd   -0.03089   -0.02705   -0.02978
 51 Pd   -0.00769    0.02234    0.00205
 52 Au   -0.01753   -0.02537   -0.08207
 53 Pd   -0.00020    0.07271    0.00940
 54 Au    0.09005    0.03544   -0.08787
 55 Au    0.03622    0.02360   -0.01324
 56 Pd    0.00445    0.02758   -0.06611
 57 Pd    0.01568    0.01092   -0.07871
 58 Au    0.03697    0.01433   -0.03875
 59 Pd   -0.02787   -0.02513   -0.02853
 60 Pd   -0.02358    0.03422    0.05485
 61 Pd    0.00090   -0.01907    0.04292
 62 Pd    0.02466    0.03776    0.06927
 63 Pd    0.00537   -0.01426    0.08485

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716599    0.032684    9.976202    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104224    2.452373    9.991424    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514920    0.003150   10.009527    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963600    2.480069    9.993770    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397210    3.276649   12.326212    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953717    0.837310   12.308302    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.540143    3.273618   12.311148    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122294    0.831332   12.315474    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523200    1.645142   14.649370    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963670    4.060824   14.648009    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360866    1.653857   14.625176    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802274    4.087344   14.620822    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205427    4.933522   16.933911    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789286    2.463713   16.960520    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.395979    4.916659   16.970256    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.956157    2.453036   17.057147    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522556    4.897192    9.970788    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.966796    7.351743    9.835517    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.400302    4.888222   10.000759    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.823546    7.357342    9.973302    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205771    8.202842   12.312316    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795799    5.706395   12.305580    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.401579    8.204968   12.292716    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.974463    5.706541   12.287623    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.395940    6.544729   14.657984    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797369    9.039478   14.651787    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218518    6.542780   14.639499    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.619203    9.019225   14.665360    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390223   -0.006308   16.974261    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.629103    7.352941   16.969517    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517236   -0.010224   16.981325    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808370    7.384527   16.976528    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.370760    0.018869    9.862225    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.811712    2.484292   10.003678    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879954    0.041072    9.977631    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285297    2.466274   10.012836    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693195    3.259283   12.324591    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296584    0.859774   12.305154    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.209798    3.272780   12.306944    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.782240    0.856086   12.294388    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.219444    1.640925   14.644246    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644170    4.092101   14.640346    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.718960    1.641247   14.623929    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.100509    4.072662   14.644155    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526098    4.912253   16.963422    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119197    2.453259   16.941922    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.703185    4.927601   16.954737    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.297733    2.460864   17.070361    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207576    4.904558    9.975298    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.608036    7.357993    9.958233    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704540    4.895764    9.982858    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.109145    7.337403    9.950779    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.545116    8.212989   12.295960    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117955    5.702618   12.308778    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.045777    8.196666   12.295183    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.619163    5.709065   12.303214    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044074    6.532062   14.666207    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463614    9.021832   14.668857    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.524794    6.537323   14.654735    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.973066    9.035435   14.664600    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718758   -0.011813   16.955485    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961026    7.390468   16.991538    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857292   -0.020285   16.986292    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109707    7.380620   16.986580    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:55:52  -185.873777  -2.46
iter:   2 20:58:20  -185.318828  -2.51  -2.26
iter:   3 21:00:41  -185.634567  -3.22  -2.55
iter:   4 21:03:11  -184.835271  -3.68  -2.33
iter:   5 21:05:40  -184.815496  -4.51  -2.95
iter:   6 21:08:09  -184.806473c -4.31  -3.13
iter:   7 21:10:40  -184.804038c -4.84  -3.32
iter:   8 21:13:13  -184.803478c -5.26  -3.44
iter:   9 21:15:43  -184.803563c -5.78  -3.51
iter:  10 21:18:13  -184.807962c -5.36  -3.55
iter:  11 21:20:42  -184.803538c -5.44  -3.39
iter:  12 21:23:12  -184.802826c -5.95  -3.66
iter:  13 21:25:43  -184.802415c -6.41  -3.95
iter:  14 21:28:13  -184.802285c -6.57  -3.98
iter:  15 21:30:43  -184.802128c -6.47  -4.08c
iter:  16 21:33:13  -184.802010c -6.51  -4.18c
iter:  17 21:35:43  -184.801947c -6.93  -4.13c
iter:  18 21:38:12  -184.801948c -7.05  -4.31c
iter:  19 21:40:44  -184.801906c -7.49c -4.42c

Converged after 19 iterations.

Dipole moment: (-27.940857, 2.294835, 0.004867) |e|*Ang

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

Kinetic:       -330.993652
Potential:      +56.264840
External:        +0.000000
XC:             +96.270896
Entropy (-ST):   -3.519017
Local:           -4.584481
--------------------------
Free energy:   -186.561415
Extrapolated:  -184.801906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46672    1.45315
  0   478     -0.45844    1.41967
  0   479     -0.44073    1.34410
  0   480     -0.42925    1.29254

  1   477     -0.41571    1.22948
  1   478     -0.40157    1.16148
  1   479     -0.37471    1.02859
  1   480     -0.36211    0.96563


Fermi level: -0.36899

No gap

Forces in eV/Ang:
  0 Pd   -0.02235   -0.03327   -0.02248
  1 Pd    0.02133    0.00325   -0.01244
  2 Pd    0.02555   -0.00567   -0.00720
  3 Pd    0.00692   -0.02121   -0.01683
  4 Pd   -0.01346    0.00976    0.02630
  5 Pd    0.02469   -0.03814   -0.02734
  6 Au    0.00209    0.02068    0.02962
  7 Pd   -0.01256   -0.01488    0.04532
  8 Pd    0.02654   -0.01302    0.02449
  9 Pd   -0.00150    0.03891    0.05377
 10 Pd    0.04305   -0.02516    0.05433
 11 Pd   -0.03713    0.01505   -0.00176
 12 Pd    0.00754   -0.02225    0.00721
 13 Pd   -0.00194   -0.00251    0.02485
 14 Pd   -0.02369    0.00226    0.00143
 15 Au    0.00742    0.01479    0.05724
 16 Pd    0.01230    0.03030   -0.01449
 17 Au   -0.02315    0.00265   -0.04004
 18 Pd   -0.02452    0.03332   -0.02796
 19 Pd   -0.01714    0.00198   -0.01538
 20 Pd    0.00154   -0.01376   -0.00445
 21 Pd    0.01106    0.02854   -0.00294
 22 Au   -0.00339    0.00176   -0.04775
 23 Pd   -0.04011    0.04721   -0.05017
 24 Au    0.00014    0.00408    0.00482
 25 Pd   -0.02728   -0.02455   -0.02773
 26 Pd   -0.00795    0.01778   -0.01169
 27 Au    0.02969   -0.02283   -0.01228
 28 Pd   -0.00549    0.00103    0.02577
 29 Pd    0.00397    0.01370    0.01835
 30 Pd    0.02362    0.00035    0.04615
 31 Pd   -0.01532   -0.01413    0.00074
 32 Au    0.00713   -0.01617   -0.04159
 33 Pd   -0.01006   -0.03967   -0.03134
 34 Pd   -0.01111   -0.03438   -0.02267
 35 Pd   -0.00149   -0.00180   -0.03573
 36 Pd    0.04236    0.02035    0.01203
 37 Pd   -0.03364   -0.05052    0.02762
 38 Pd   -0.02536   -0.02556    0.03959
 39 Pd    0.02156   -0.02711    0.01946
 40 Au   -0.07428   -0.06695   -0.01180
 41 Pd    0.00589    0.01909    0.03715
 42 Pd   -0.00448   -0.02172    0.05609
 43 Pd    0.02877    0.05397   -0.00646
 44 Pd    0.01605    0.00835    0.00377
 45 Pd   -0.00537    0.00704    0.04814
 46 Pd   -0.00501   -0.01414    0.02603
 47 Au   -0.01277    0.00719    0.06698
 48 Pd    0.01817    0.02231   -0.03414
 49 Pd    0.02189    0.01580   -0.01196
 50 Pd   -0.00016    0.02206   -0.02145
 51 Pd    0.02100    0.01786   -0.00517
 52 Au   -0.01390   -0.03489   -0.06092
 53 Pd    0.01952    0.06076   -0.01484
 54 Au    0.01433    0.00941   -0.04523
 55 Au    0.01625    0.04265    0.00339
 56 Pd    0.02423    0.04276   -0.02968
 57 Pd    0.03379   -0.01767   -0.03654
 58 Au   -0.02341    0.03917    0.01063
 59 Pd   -0.03614   -0.05125   -0.02725
 60 Pd   -0.01819    0.00806    0.03235
 61 Pd   -0.00725   -0.02455    0.00038
 62 Pd   -0.00117    0.00481    0.02778
 63 Pd    0.01832   -0.01282   -0.01438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714159    0.030105    9.969324    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.105452    2.452973    9.987992    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516530    0.003482   10.009694    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965219    2.479975    9.990687    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395642    3.277734   12.330466    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958666    0.831986   12.300991    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.540777    3.276261   12.314363    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121541    0.831063   12.321062    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527932    1.644917   14.657598    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962976    4.062084   14.659969    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362593    1.651418   14.635409    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799144    4.087677   14.620172    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205604    4.931384   16.932639    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789370    2.463697   16.964438    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.394143    4.917101   16.973520    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.956713    2.453339   17.078707    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522508    4.898643    9.963656    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.965497    7.351247    9.811430    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.399313    4.890058    9.995559    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.822663    7.355297    9.967063    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207484    8.201132   12.312683    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796774    5.709655   12.304195    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.397275    8.203114   12.280410    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.970543    5.715990   12.276502    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.394365    6.546440   14.659320    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793848    9.037689   14.649355    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218035    6.545615   14.636601    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622696    9.016824   14.666286    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.389489   -0.005705   16.981962    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628825    7.353152   16.976257    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.519100   -0.010594   16.993628    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807963    7.384213   16.981466    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.370895    0.017436    9.839964    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.812038    2.481932    9.997828    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880218    0.039785    9.971831    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285507    2.468967   10.007972    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698255    3.261689   12.326638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292826    0.854626   12.308160    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207210    3.269422   12.312163    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781298    0.852321   12.291311    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213506    1.633750   14.649549    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645009    4.089854   14.649068    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715856    1.639949   14.634391    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.103119    4.077430   14.644115    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527489    4.912748   16.966137    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118126    2.453382   16.948258    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702200    4.926280   16.960762    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.296369    2.461193   17.092777    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210303    4.906117    9.965359    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.609215    7.358706    9.951424    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703635    4.895702    9.977258    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.110338    7.337135    9.944636    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.547551    8.208590   12.282361    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119929    5.709727   12.306390    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.047324    8.200153   12.283927    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.621232    5.714737   12.301112    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045828    6.537620   14.662951    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.466659    9.020010   14.665399    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.523656    6.542126   14.655590    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.969393    9.028848   14.662295    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717371   -0.010655   16.962154    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960438    7.388351   16.997168    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857264   -0.019912   16.996252    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110810    7.379509   16.991850    ( 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 21:44:25  -185.612701  -2.67
iter:   2 21:46:55  -185.323580  -2.65  -2.36
iter:   3 21:49:25  -185.520825c -3.28  -2.55
iter:   4 21:51:56  -184.840032  -3.75  -2.37
iter:   5 21:54:22  -184.824972  -4.70  -3.01
iter:   6 21:56:51  -184.819495c -4.52  -3.20
iter:   7 21:59:20  -184.817375c -5.05  -3.37
iter:   8 22:01:51  -184.816239c -5.22  -3.48
iter:   9 22:04:23  -184.816515c -5.89  -3.58
iter:  10 22:06:56  -184.817010c -5.97  -3.61
iter:  11 22:09:28  -184.815768c -5.76  -3.56
iter:  12 22:11:58  -184.815577c -6.02  -3.71
iter:  13 22:14:29  -184.815351c -6.23  -3.90
iter:  14 22:17:00  -184.815266c -6.57  -3.94
iter:  15 22:19:30  -184.815610c -6.30  -4.04c
iter:  16 22:22:00  -184.815496c -6.46  -4.04c
iter:  17 22:24:31  -184.815117c -6.68  -3.94
iter:  18 22:27:03  -184.815145c -6.89  -4.33c
iter:  19 22:29:34  -184.815082c -7.41c -4.46c

Converged after 19 iterations.

Dipole moment: (-28.291744, 1.974310, 0.005463) |e|*Ang

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

Kinetic:       -336.426309
Potential:      +60.745879
External:        +0.000000
XC:             +97.211929
Entropy (-ST):   -3.513549
Local:           -4.589806
--------------------------
Free energy:   -186.571856
Extrapolated:  -184.815082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47035    1.45278
  0   478     -0.46327    1.42417
  0   479     -0.44450    1.34426
  0   480     -0.43301    1.29266

  1   477     -0.41862    1.22561
  1   478     -0.40518    1.16095
  1   479     -0.37774    1.02515
  1   480     -0.36633    0.96808


Fermi level: -0.37271

No gap

Forces in eV/Ang:
  0 Pd   -0.00555   -0.00551    0.00079
  1 Pd    0.01751   -0.00754    0.02318
  2 Pd    0.00549   -0.00954   -0.00742
  3 Pd    0.00170   -0.01758    0.00734
  4 Pd   -0.02341    0.01245    0.00165
  5 Pd   -0.00324    0.01280    0.01932
  6 Au    0.03107    0.00168    0.01150
  7 Pd   -0.01267   -0.00807    0.01753
  8 Pd    0.01202   -0.02344    0.01266
  9 Pd   -0.00232    0.03206   -0.00354
 10 Pd    0.00024   -0.01447    0.01452
 11 Pd   -0.01522    0.01867    0.01042
 12 Pd    0.00142   -0.00718    0.01188
 13 Pd   -0.00090    0.00332    0.03312
 14 Pd   -0.00746    0.00186    0.00610
 15 Au   -0.00256    0.00691    0.01271
 16 Pd    0.01065    0.00965    0.00350
 17 Au   -0.00900    0.00511   -0.02382
 18 Pd   -0.01058    0.01817   -0.00772
 19 Pd   -0.00891    0.01267   -0.01011
 20 Pd   -0.02974    0.01017   -0.02482
 21 Pd    0.00490   -0.00278   -0.02131
 22 Au    0.04207    0.01436   -0.01160
 23 Pd   -0.00886   -0.02380   -0.00084
 24 Au    0.00475   -0.00821   -0.02268
 25 Pd   -0.00306   -0.00331    0.00815
 26 Pd   -0.00413   -0.00555    0.02232
 27 Au   -0.00110    0.00926    0.00188
 28 Pd   -0.00025   -0.01171    0.00378
 29 Pd    0.00511    0.00900   -0.01010
 30 Pd    0.01380   -0.00266   -0.01208
 31 Pd   -0.01164   -0.00827   -0.02290
 32 Au    0.01339   -0.00470   -0.00141
 33 Pd   -0.01163   -0.02050    0.00549
 34 Pd   -0.01094   -0.01904   -0.02752
 35 Pd    0.00098   -0.01845    0.01537
 36 Pd   -0.01467    0.00160    0.00850
 37 Pd   -0.00084    0.00586    0.00808
 38 Pd    0.01563    0.01046   -0.00130
 39 Pd    0.01720   -0.00643    0.00861
 40 Au   -0.00725   -0.01364    0.00153
 41 Pd    0.00189    0.01677   -0.01194
 42 Pd   -0.00480   -0.00576    0.02861
 43 Pd    0.00762    0.02929    0.01419
 44 Pd   -0.00056    0.00376    0.00951
 45 Pd    0.00348    0.01086    0.03331
 46 Pd    0.00327   -0.00187   -0.00030
 47 Au   -0.01799   -0.00378    0.00341
 48 Pd    0.00514    0.00424    0.02493
 49 Pd    0.01249    0.01574   -0.01149
 50 Pd    0.00560    0.02057    0.00390
 51 Pd    0.01033    0.01775   -0.03157
 52 Au   -0.03806   -0.00308   -0.02170
 53 Pd    0.00382    0.01753   -0.02487
 54 Au    0.01734    0.01112   -0.02152
 55 Au    0.00222   -0.04101    0.00372
 56 Pd    0.00629    0.00287    0.00247
 57 Pd    0.00909   -0.01915   -0.01767
 58 Au   -0.00708    0.00427   -0.00201
 59 Pd   -0.01146   -0.01358   -0.00681
 60 Pd   -0.01583   -0.00545    0.00542
 61 Pd   -0.00225   -0.00712   -0.00547
 62 Pd    0.00287   -0.00373   -0.00109
 63 Pd    0.00543   -0.00452   -0.02939

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.439    42.439   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    210.175   210.175   1.1% |
Hamiltonian:                                27.546     0.112   0.0% |
 Atomic:                                     4.451     3.251   0.0% |
  XC Correction:                             1.199     1.199   0.0% |
 Calculate atomic Hamiltonians:             17.316    17.316   0.1% |
 Communicate:                                0.106     0.106   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 5.489     5.489   0.0% |
LCAO initialization:                       265.476     0.357   0.0% |
 LCAO eigensolver:                          11.248     0.004   0.0% |
  Calculate projections:                     0.148     0.148   0.0% |
  DenseAtomicCorrection:                     0.094     0.094   0.0% |
  Distribute overlap matrix:                 1.584     1.584   0.0% |
  Orbital Layouts:                           1.548     1.548   0.0% |
  Potential matrix:                          7.762     7.762   0.0% |
  Sum over cells:                            0.108     0.108   0.0% |
 LCAO to grid:                             251.735   251.735   1.3% ||
 Set positions (LCAO WFS):                   2.136     0.491   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.214     1.214   0.0% |
  ST tci:                                    0.346     0.346   0.0% |
  mktci:                                     0.083     0.083   0.0% |
PWDescriptor:                                0.858     0.858   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                               18691.804   498.525   2.6% ||
 Davidson:                               16217.347  3069.345  15.9% |-----|
  Apply H:                                1400.326  1374.919   7.1% |--|
   HMM T:                                   25.408    25.408   0.1% |
  Subspace diag:                          2632.327     0.036   0.0% |
   calc_h_matrix:                         1869.445   486.155   2.5% ||
    Apply H:                              1383.290  1355.212   7.0% |--|
     HMM T:                                 28.077    28.077   0.1% |
   diagonalize:                             61.009    61.009   0.3% |
   rotate_psi:                             701.837   701.837   3.6% ||
  calc. matrices:                         5817.353  3030.773  15.7% |-----|
   Apply H:                               2786.580  2735.784  14.2% |-----|
    HMM T:                                  50.796    50.796   0.3% |
  diagonalize:                            2063.900  2063.900  10.7% |---|
  rotate_psi:                             1234.095  1234.095   6.4% |--|
 Density:                                 1300.673     0.007   0.0% |
  Atomic density matrices:                   2.483     2.483   0.0% |
  Mix:                                     514.135   514.135   2.7% ||
  Multipole moments:                         0.162     0.162   0.0% |
  Pseudo density:                          783.887   783.879   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              623.949     2.909   0.0% |
  Atomic:                                   75.761    44.368   0.2% |
   XC Correction:                           31.393    31.393   0.2% |
  Calculate atomic Hamiltonians:           409.431   409.431   2.1% ||
  Communicate:                               0.143     0.143   0.0% |
  Poisson:                                   1.473     1.473   0.0% |
  XC 3D grid:                              134.232   134.232   0.7% |
 Orthonormalize:                            51.310     0.002   0.0% |
  calc_s_matrix:                             9.153     9.153   0.0% |
  inverse-cholesky:                          0.917     0.917   0.0% |
  projections:                              27.628    27.628   0.1% |
  rotate_psi_s:                             13.609    13.609   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      75.327    75.327   0.4% |
-------------------------------------------------------------------
Total:                                             19313.677 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 22:30:15 2023
