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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 12:58:36 2023
Arch:   x86_64
Pid:    92550
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: -14094373.452967

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: 253.81 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Au     Pd               
                 Au     Au    PAu    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Pd    APd    AAu    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    APd    APd    Au                
                                                            
                Pd    PPd    PAu    PPd    Pd               
           Pd    APd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     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 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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 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 Au    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 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 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 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    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 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 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 13:05:43  -238.546120
iter:   2 13:08:08  -222.873401  -1.31  -1.20
iter:   3 13:10:24  -237.969849  -1.32  -1.26
iter:   4 13:12:53  -209.152880  -1.15  -1.24
iter:   5 13:15:15  -200.045326  -0.76  -1.40
iter:   6 13:17:32  -191.485330  -1.90  -1.73
iter:   7 13:20:04  -187.501911  -2.13  -1.79
iter:   8 13:22:36  -185.867446  -2.28  -1.85
iter:   9 13:25:10  -185.073751  -2.08  -1.94
iter:  10 13:27:43  -185.208192  -2.66  -2.11
iter:  11 13:30:16  -185.413168c -3.07  -2.15
iter:  12 13:32:50  -184.625957  -3.14  -2.14
iter:  13 13:35:23  -184.444311  -3.17  -2.26
iter:  14 13:37:57  -184.359622c -3.11  -2.39
iter:  15 13:40:39  -184.285310c -3.64  -2.49
iter:  16 13:43:30  -184.306316c -3.90  -2.61
iter:  17 13:46:08  -184.583901c -3.55  -2.65
iter:  18 13:48:46  -184.215204c -3.73  -2.50
iter:  19 13:51:30  -184.203074c -4.00  -2.93
iter:  20 13:54:06  -184.197363c -4.70  -3.09
iter:  21 13:56:43  -184.195385c -5.02  -3.18
iter:  22 13:59:22  -184.193974c -4.95  -3.24
iter:  23 14:02:02  -184.201541c -4.81  -3.30
iter:  24 14:04:42  -184.192648c -5.30  -3.26
iter:  25 14:07:22  -184.192453c -5.67  -3.41
iter:  26 14:10:04  -184.192891c -5.62  -3.53
iter:  27 14:12:46  -184.193334c -5.96  -3.64
iter:  28 14:15:25  -184.192806c -6.30  -3.66
iter:  29 14:18:07  -184.193418c -6.36  -3.78
iter:  30 14:20:48  -184.192583c -5.88  -3.80
iter:  31 14:23:29  -184.192928c -6.38  -3.82
iter:  32 14:26:13  -184.192784c -6.55  -4.10c
iter:  33 14:28:57  -184.192727c -6.85  -4.23c
iter:  34 14:31:36  -184.192527c -6.98  -4.30c
iter:  35 14:34:21  -184.192584c -7.33  -4.30c
iter:  36 14:37:06  -184.192431c -7.45c -4.44c

Converged after 36 iterations.

Dipole moment: (-30.859999, -0.210553, -0.027402) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -300.839864
Potential:      +34.048133
External:        +0.000000
XC:             +88.565952
Entropy (-ST):   -3.441742
Local:           -4.245781
--------------------------
Free energy:   -185.913302
Extrapolated:  -184.192431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43475    1.44184
  0   476     -0.41121    1.34241
  0   477     -0.39071    1.24897
  0   478     -0.37597    1.17868

  1   475     -0.36216    1.11114
  1   476     -0.35673    1.08421
  1   477     -0.33954    0.99849
  1   478     -0.32060    0.90410


Fermi level: -0.33984

No gap

Forces in eV/Ang:
  0 Pd    0.00587    0.00855    0.13412
  1 Pd    0.06381   -0.12466    0.09023
  2 Pd    0.01429   -0.01800    0.11682
  3 Pd   -0.07276   -0.07401   -0.03372
  4 Au    0.00229   -0.55735   -0.42537
  5 Pd   -0.10552   -0.15907    0.05087
  6 Pd   -0.22870   -0.25167   -0.26426
  7 Pd    0.08437   -0.06647   -0.11955
  8 Pd    0.13783   -0.35216   -0.11057
  9 Au   -0.15810   -0.26431   -0.04027
 10 Pd    0.00832   -0.31727   -0.07301
 11 Au    0.53977   -0.20738    0.19990
 12 Pd    0.15480   -0.05635    0.10077
 13 Pd    0.16012   -0.11666    0.07427
 14 Au    0.09998   -0.01646    0.82410
 15 Pd   -0.06549   -0.22090    0.12651
 16 Pd    0.02266   -0.03931   -0.06219
 17 Pd   -0.03059    0.11050   -0.03446
 18 Pd    0.00631    0.00082   -0.30155
 19 Pd    0.01037    0.12225   -0.04854
 20 Pd   -0.00319    0.33395    0.05879
 21 Au    0.14146    0.33752   -0.22604
 22 Pd   -0.00843    0.30125    0.02754
 23 Au   -0.35554    0.35825   -0.24427
 24 Pd   -0.09513    0.52929   -0.04920
 25 Pd    0.08301   -0.01882   -0.21065
 26 Pd    0.19443    0.21273    0.05747
 27 Pd   -0.09088   -0.02935   -0.24983
 28 Au   -0.00919    0.00073    0.40364
 29 Pd    0.01296    0.00410   -0.04688
 30 Pd   -0.03974    0.10303   -0.06068
 31 Au    0.09597    0.19927    0.42808
 32 Pd   -0.00039   -0.04296    0.11631
 33 Pd    0.10372   -0.06388   -0.03418
 34 Pd   -0.01432   -0.01449    0.11125
 35 Pd   -0.08050   -0.15669    0.06797
 36 Pd    0.01790   -0.24024   -0.11252
 37 Pd   -0.08417   -0.04008   -0.08684
 38 Pd    0.20863   -0.35576   -0.12297
 39 Pd    0.10419   -0.16025    0.03489
 40 Pd   -0.04023   -0.16005   -0.08324
 41 Pd   -0.19250    0.00572   -0.05264
 42 Au   -0.12146   -0.24231   -0.01214
 43 Au   -0.12519    0.00659   -0.42727
 44 Au   -0.00466    0.15495    0.84518
 45 Pd    0.06955   -0.30553    0.22029
 46 Au   -0.33269    0.09870    0.63501
 47 Pd   -0.14980   -0.10981    0.06996
 48 Pd   -0.11830   -0.09295   -0.21394
 49 Pd   -0.04890    0.23829   -0.07493
 50 Au    0.12643   -0.06164   -0.60625
 51 Pd    0.07061    0.17417    0.04913
 52 Pd   -0.07609    0.16191    0.04211
 53 Pd    0.09843    0.14856    0.04041
 54 Pd    0.08947    0.18850    0.08289
 55 Au    0.07778    0.09965    0.19207
 56 Pd   -0.04272    0.32000   -0.12022
 57 Pd    0.11369   -0.07907   -0.25144
 58 Pd   -0.08085    0.51326   -0.08992
 59 Pd   -0.09830   -0.12489   -0.08438
 60 Pd   -0.07343    0.02555    0.01703
 61 Pd   -0.15759    0.26700   -0.01684
 62 Pd    0.11201   -0.02656   -0.09347
 63 Pd    0.06452    0.14130   -0.01503

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702859    0.000855   10.013412    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127418    2.444906   10.009023    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541230   -0.001800   10.011682    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951289    2.449971    9.996628    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377558    3.220761   12.274295    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948013    0.803217   12.321919    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.516931    3.251329   12.290407    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129473    0.812477   12.304878    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553583    1.603032   14.622608    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.942755    4.069189   14.629638    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.378161    1.606521   14.626364    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.850070    4.074882   14.653656    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230338    4.909109   16.960575    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812106    2.445706   16.957925    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.387327    4.913098   17.032908    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952016    2.435282   16.963149    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542067    4.910813    9.993781    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955506    7.383166    9.996554    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377960    4.914826    9.969845    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797131    7.384341    9.995146    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214540    8.224635   12.322712    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.810240    5.767620   12.294229    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376486    8.221365   12.319586    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.923011    5.769694   12.292406    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367816    6.605921   14.628745    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804395    9.008482   14.612600    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234301    6.574265   14.639412    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624534    9.007429   14.608683    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.376410    0.000073   16.990862    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634919    7.372526   16.945810    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535826    0.010303   16.944429    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.805691    7.392043   16.993306    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377290   -0.004296   10.011631    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.806466    2.450984    9.996582    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863311   -0.001449   10.011125    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275457    2.441703   10.006797    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704062    3.252472   12.305580    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.275090    0.815116   12.308149    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235721    3.240920   12.304536    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806513    0.803099   12.320321    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210835    1.622243   14.625341    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.614373    4.096192   14.628401    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.690126    1.614017   14.632451    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.108517    4.096279   14.590938    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539334    4.930239   17.035016    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127991    2.426819   16.972526    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.669003    4.924614   17.013998    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268527    2.446391   16.957493    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203028    4.905449    9.978606    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628733    7.395945    9.992507    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.714915    4.908580    9.939375    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128097    7.389533   10.004913    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532191    8.207431   12.321044    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130879    5.748724   12.320873    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061334    8.210090   12.325121    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.641401    5.743833   12.336040    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048115    6.584993   14.621643    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482521    9.002458   14.608522    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531716    6.604318   14.624673    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948735    8.997875   14.625227    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.694929    0.002555   16.952201    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942806    7.398816   16.948813    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.875944   -0.002656   16.941150    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127488    7.386246   16.948995    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:41:00  -204.852188  -1.26
iter:   2 14:43:40  -238.488993  -1.09  -1.67
iter:   3 14:46:21  -188.624586  -1.70  -1.48
iter:   4 14:49:07  -185.619504  -2.47  -2.08
iter:   5 14:51:51  -185.287863  -2.74  -2.32
iter:   6 14:54:37  -184.914617  -3.08  -2.32
iter:   7 14:57:51  -184.699120  -3.40  -2.46
iter:   8 15:00:44  -184.653289c -3.65  -2.64
iter:   9 15:03:31  -184.628647c -3.83  -2.74
iter:  10 15:06:16  -184.607533c -4.20  -2.84
iter:  11 15:09:02  -184.606102c -4.63  -2.97
iter:  12 15:11:49  -184.598855c -4.73  -3.02
iter:  13 15:14:38  -184.600191c -4.74  -3.07
iter:  14 15:17:25  -184.595363c -4.73  -3.15
iter:  15 15:20:14  -184.593448c -5.18  -3.21
iter:  16 15:23:00  -184.592425c -5.24  -3.30
iter:  17 15:25:44  -184.591955c -5.53  -3.30
iter:  18 15:28:32  -184.591645c -5.51  -3.41
iter:  19 15:31:10  -184.590681c -5.44  -3.37
iter:  20 15:33:52  -184.590145c -5.63  -3.55
iter:  21 15:36:35  -184.590291c -5.72  -3.55
iter:  22 15:39:21  -184.589297c -5.99  -3.66
iter:  23 15:42:05  -184.590100c -5.93  -3.75
iter:  24 15:44:52  -184.589297c -6.26  -3.78
iter:  25 15:47:40  -184.589557c -6.54  -3.89
iter:  26 15:50:28  -184.589411c -6.58  -3.92
iter:  27 15:53:15  -184.589923c -6.58  -3.98
iter:  28 15:56:03  -184.589479c -6.61  -3.98
iter:  29 15:58:51  -184.589848c -6.92  -4.07c
iter:  30 16:01:36  -184.589648c -7.08  -4.13c
iter:  31 16:04:22  -184.589844c -7.37  -4.17c
iter:  32 16:07:07  -184.589818c -7.36  -4.24c
iter:  33 16:10:03  -184.590021c -7.25  -4.29c
iter:  34 16:12:48  -184.589844c -7.42c -4.32c

Converged after 34 iterations.

Dipole moment: (-30.045748, -1.610638, -0.042301) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -320.108249
Potential:      +50.387672
External:        +0.000000
XC:             +91.080926
Entropy (-ST):   -3.450871
Local:           -4.224758
--------------------------
Free energy:   -186.315280
Extrapolated:  -184.589844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43777    1.42348
  0   476     -0.41838    1.34075
  0   477     -0.39830    1.24919
  0   478     -0.38248    1.17368

  1   475     -0.36795    1.10245
  1   476     -0.36305    1.07817
  1   477     -0.34630    0.99458
  1   478     -0.32359    0.88155


Fermi level: -0.34739

No gap

Forces in eV/Ang:
  0 Pd    0.00121    0.00905    0.04271
  1 Pd   -0.00612   -0.08890   -0.05238
  2 Pd    0.01449    0.00605    0.00585
  3 Pd   -0.05551   -0.07983   -0.13211
  4 Au    0.02890    0.12621    0.02209
  5 Pd   -0.02077   -0.07801   -0.03034
  6 Pd    0.00300   -0.06662   -0.10580
  7 Pd   -0.03298   -0.00383   -0.02689
  8 Pd   -0.03850   -0.09104   -0.03846
  9 Au    0.12323    0.09240    0.04600
 10 Pd    0.04742   -0.12184    0.02197
 11 Au   -0.22821    0.09681   -0.06672
 12 Pd    0.00154    0.02551    0.13269
 13 Pd    0.02439   -0.08643    0.05507
 14 Au    0.01697    0.00617    0.24609
 15 Pd   -0.00625   -0.01422    0.03672
 16 Pd    0.00300   -0.02679   -0.09640
 17 Pd    0.00998    0.10474   -0.06675
 18 Pd   -0.01182    0.00881   -0.10269
 19 Pd   -0.00266    0.09988   -0.06466
 20 Pd    0.02958    0.08270   -0.04085
 21 Au   -0.11810   -0.08798    0.03253
 22 Pd   -0.03255    0.14436   -0.04192
 23 Au    0.12271   -0.09666    0.00534
 24 Pd    0.02527   -0.06894    0.06771
 25 Pd    0.01156   -0.02083    0.00754
 26 Pd   -0.05909    0.08913    0.08962
 27 Pd    0.06228    0.00155    0.03128
 28 Au    0.01737   -0.04943    0.15909
 29 Pd    0.02155    0.08102   -0.02332
 30 Pd   -0.00567   -0.00522   -0.06430
 31 Au    0.00299    0.04768    0.21586
 32 Pd    0.00082    0.01813    0.07934
 33 Pd    0.07438   -0.07409   -0.12458
 34 Pd   -0.01038   -0.00993    0.03021
 35 Pd    0.00318   -0.06481   -0.03864
 36 Pd   -0.05049   -0.04693   -0.15655
 37 Pd    0.00712   -0.06454   -0.01467
 38 Pd    0.02157   -0.02902   -0.07188
 39 Pd    0.04611   -0.09376   -0.01236
 40 Pd    0.00370   -0.17905   -0.03601
 41 Pd    0.17081   -0.00950    0.04558
 42 Au   -0.00452   -0.04473    0.02342
 43 Au   -0.06947    0.07326    0.20839
 44 Au   -0.08158    0.00574    0.26447
 45 Pd    0.00225    0.00059   -0.02069
 46 Au    0.05115   -0.04235    0.19995
 47 Pd   -0.02868   -0.04524    0.00336
 48 Pd    0.02479   -0.03160   -0.07346
 49 Pd   -0.00970    0.04469    0.03720
 50 Au   -0.01548    0.02102   -0.24110
 51 Pd    0.01122    0.05988    0.04432
 52 Pd   -0.01288    0.14986   -0.07217
 53 Pd   -0.11506    0.05090   -0.12786
 54 Pd    0.00698    0.06000   -0.04293
 55 Au    0.11556   -0.02220   -0.18959
 56 Pd    0.04783    0.04826    0.09576
 57 Pd   -0.05415    0.06563    0.03476
 58 Pd   -0.02393   -0.04332    0.10443
 59 Pd   -0.01691    0.06460   -0.05346
 60 Pd   -0.02710   -0.01370   -0.02206
 61 Pd   -0.01656    0.06971    0.01435
 62 Pd    0.01050   -0.00470   -0.08725
 63 Pd   -0.01839    0.05399   -0.02148

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703094    0.002006   10.020439    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127821    2.432902   10.004729    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543084   -0.001433   10.014316    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943879    2.439836    9.981362    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.380811    3.225336   12.269530    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943911    0.791839   12.319409    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.513382    3.239647   12.274153    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127238    0.810923   12.299857    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551641    1.586928   14.616453    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.953777    4.074978   14.634071    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383576    1.587582   14.627567    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.833852    4.082128   14.649629    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233138    4.910989   16.977043    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817538    2.434112   16.965311    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.390912    4.913504   17.074270    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950209    2.429950   16.969381    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542785    4.907165    9.982003    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956097    7.396693    9.988544    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376753    4.915820    9.953304    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797010    7.397526    9.987130    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217776    8.239503   12.319167    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.799506    5.763565   12.294009    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372723    8.242536   12.315392    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.930623    5.765026   12.288852    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369011    6.607241   14.635440    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807090    9.005845   14.609862    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231030    6.587790   14.650356    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629918    9.007104   14.607920    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.378186   -0.005411   17.015410    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637536    7.381607   16.942420    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534522    0.011471   16.936247    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.807653    7.400730   17.024582    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377375   -0.003009   10.022430    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.816500    2.441658    9.982146    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861913   -0.002799   10.016374    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.274444    2.431835   10.003654    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698750    3.243173   12.286258    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274453    0.807257   12.305043    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.241663    3.231652   12.294453    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.813411    0.789950   12.319539    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210563    1.599611   14.619923    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630103    4.095233   14.632577    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.687561    1.604927   14.634850    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.098665    4.104539   14.606861    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.530181    4.933508   17.078781    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129422    2.421697   16.973966    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.669044    4.921580   17.047018    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.262794    2.439495   16.959055    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203777    4.900356    9.966804    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626824    7.404962    9.995373    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.715340    4.909871    9.902266    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130544    7.399151   10.010677    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529467    8.226848   12.313732    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119753    5.756907   12.307338    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063630    8.219964   12.321753    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.655575    5.743056   12.318214    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052709    6.595793   14.630253    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478428    9.008415   14.608119    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527681    6.608214   14.634761    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.945186    9.002940   14.617849    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690668    0.001466   16.950037    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938288    7.411102   16.950124    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.879014   -0.003630   16.929859    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.126538    7.394649   16.946351    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:16:46  -189.538375  -1.95
iter:   2 16:19:36  -204.811479  -1.66  -1.99
iter:   3 16:22:25  -185.812968  -2.17  -1.72
iter:   4 16:25:14  -184.874259  -3.03  -2.37
iter:   5 16:27:53  -184.766400  -3.45  -2.66
iter:   6 16:30:35  -184.696944c -3.89  -2.72
iter:   7 16:33:16  -184.680177c -4.31  -2.92
iter:   8 16:35:55  -184.669656c -4.27  -3.03
iter:   9 16:38:34  -184.667853c -4.67  -3.17
iter:  10 16:41:11  -184.668334c -5.04  -3.25
iter:  11 16:43:51  -184.666872c -5.34  -3.26
iter:  12 16:46:31  -184.663616c -5.37  -3.34
iter:  13 16:49:10  -184.663522c -5.23  -3.47
iter:  14 16:51:51  -184.663034c -5.75  -3.62
iter:  15 16:54:34  -184.662699c -6.11  -3.66
iter:  16 16:57:18  -184.662844c -6.08  -3.73
iter:  17 17:00:04  -184.664496c -5.91  -3.64
iter:  18 17:02:51  -184.662217c -6.12  -3.66
iter:  19 17:05:35  -184.662146c -6.36  -3.88
iter:  20 17:08:22  -184.662126c -6.56  -3.97
iter:  21 17:11:09  -184.662080c -6.59  -4.02c
iter:  22 17:13:56  -184.662051c -6.72  -4.14c
iter:  23 17:16:38  -184.662754c -6.49  -4.12c
iter:  24 17:19:23  -184.662128c -6.99  -4.03c
iter:  25 17:22:07  -184.662190c -7.46c -4.31c

Converged after 25 iterations.

Dipole moment: (-30.663343, -1.822748, -0.049042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -327.444076
Potential:      +56.502479
External:        +0.000000
XC:             +92.306201
Entropy (-ST):   -3.454708
Local:           -4.299441
--------------------------
Free energy:   -186.389544
Extrapolated:  -184.662190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44020    1.41437
  0   476     -0.42181    1.33539
  0   477     -0.40316    1.25023
  0   478     -0.38720    1.17409

  1   475     -0.37044    1.09182
  1   476     -0.36592    1.06934
  1   477     -0.35270    1.00334
  1   478     -0.32731    0.87703


Fermi level: -0.35203

No gap

Forces in eV/Ang:
  0 Pd    0.00113    0.01964   -0.06033
  1 Pd   -0.03255   -0.03432   -0.11411
  2 Pd    0.00905    0.00552   -0.07838
  3 Pd    0.02225   -0.03538   -0.09136
  4 Au    0.00165   -0.01051   -0.03284
  5 Pd    0.05559    0.07202   -0.01752
  6 Pd    0.01501    0.04072    0.04230
  7 Pd   -0.04414    0.03764    0.02231
  8 Pd   -0.01782    0.09219   -0.03672
  9 Au   -0.05401    0.02852    0.11563
 10 Pd    0.00501    0.00562    0.03163
 11 Au   -0.01050    0.00800    0.05227
 12 Pd   -0.03218    0.00613    0.03649
 13 Pd   -0.00597   -0.01635   -0.01125
 14 Au   -0.02021    0.00106    0.11617
 15 Pd    0.01287    0.03536   -0.01643
 16 Pd    0.00594    0.00114   -0.06119
 17 Pd    0.01196    0.02548   -0.03808
 18 Pd   -0.00200    0.00237   -0.06874
 19 Pd    0.00097    0.02107   -0.01518
 20 Pd   -0.01417   -0.11695   -0.01498
 21 Au    0.05303    0.01816   -0.02141
 22 Pd   -0.00358   -0.05481   -0.00569
 23 Au   -0.02096   -0.00424    0.00001
 24 Pd    0.01629   -0.04140    0.11112
 25 Pd   -0.02915   -0.05987    0.04945
 26 Pd   -0.03276   -0.03631   -0.00181
 27 Pd    0.06621   -0.00549    0.06728
 28 Au    0.00152   -0.00025    0.10954
 29 Pd    0.01436    0.03165    0.02418
 30 Pd    0.00322   -0.00733   -0.01695
 31 Au   -0.02816   -0.00580    0.12759
 32 Pd    0.00027    0.04164   -0.00511
 33 Pd   -0.00353   -0.03530   -0.08105
 34 Pd   -0.00359    0.00841   -0.08241
 35 Pd    0.02683   -0.02736   -0.09623
 36 Pd    0.01689    0.02284   -0.05816
 37 Pd    0.03162    0.03000    0.00532
 38 Pd   -0.02622    0.04126    0.01363
 39 Pd   -0.04170    0.08671   -0.02701
 40 Pd   -0.02258    0.06251   -0.03508
 41 Pd   -0.01197    0.02276    0.02828
 42 Au    0.04060    0.06460   -0.02426
 43 Au    0.08696    0.01514    0.09046
 44 Au    0.00710   -0.01715    0.11583
 45 Pd   -0.01146    0.02184   -0.03098
 46 Au    0.03100   -0.02043    0.12660
 47 Pd   -0.00363   -0.00826   -0.00370
 48 Pd    0.00957    0.00790   -0.02674
 49 Pd   -0.00345   -0.00003   -0.00438
 50 Au   -0.00681    0.00733   -0.16652
 51 Pd   -0.00267    0.00585   -0.01690
 52 Pd    0.03884   -0.08688    0.00032
 53 Pd    0.01013   -0.02392   -0.06968
 54 Pd   -0.01905   -0.03245   -0.00023
 55 Au   -0.05442   -0.01418   -0.06295
 56 Pd   -0.00337   -0.03206    0.04292
 57 Pd   -0.05945   -0.00552    0.07016
 58 Pd    0.01254   -0.10967    0.02282
 59 Pd    0.02288   -0.03999   -0.03581
 60 Pd   -0.00105   -0.01299    0.01029
 61 Pd    0.02020   -0.01009    0.02188
 62 Pd   -0.01499   -0.00632   -0.00708
 63 Pd   -0.01921    0.01271    0.03045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703335    0.004805   10.016218    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124297    2.424022    9.989836    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544887   -0.000706   10.006290    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943622    2.431686    9.964806    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.382184    3.223669   12.262320    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948718    0.795809   12.316594    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.513068    3.239414   12.272424    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121452    0.814635   12.300293    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549314    1.590913   14.609435    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.950673    4.079505   14.649379    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386150    1.580297   14.631524    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.828757    4.084924   14.655188    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230852    4.912192   16.987697    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819359    2.427563   16.966884    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.390142    4.913716   17.106066    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950863    2.431467   16.970110    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543839    4.905849    9.970212    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957631    7.405006    9.980977    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376103    4.916464    9.938019    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797122    7.405231    9.982256    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217225    8.232038   12.316315    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.802535    5.765529   12.290533    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370912    8.244664   12.313306    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.929534    5.764159   12.286681    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371044    6.604693   14.650988    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804866    8.997650   14.614037    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226642    6.589069   14.654276    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639456    9.006221   14.614797    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.378971   -0.007407   17.038834    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640244    7.388675   16.943931    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534294    0.011389   16.931056    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.805332    7.403882   17.052675    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377437    0.002288   10.026118    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.820057    2.433845    9.967122    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.860929   -0.002328   10.008783    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.277002    2.424438    9.991236    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698936    3.241693   12.271938    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277706    0.807888   12.304247    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.241416    3.231968   12.292020    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.811268    0.795043   12.316148    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207610    1.598401   14.613466    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633603    4.097639   14.637273    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.691063    1.608523   14.632757    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.105099    4.109342   14.621852    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.527732    4.933193   17.111477    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128817    2.421356   16.971576    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.671555    4.918404   17.076378    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.259752    2.435627   16.959428    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204759    4.899135    9.958578    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625546    7.409068    9.995599    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.715140    4.910987    9.866757    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.131361    7.403942   10.010898    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532868    8.223989   12.311303    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117339    5.757520   12.294275    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062498    8.220308   12.320822    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.654418    5.741443   12.304975    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053796    6.596998   14.638047    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470249    9.009599   14.615464    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527442    6.598345   14.640786    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946295    8.999502   14.610598    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.688743   -0.000390   16.950557    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938511    7.415280   16.953156    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.878729   -0.004835   16.924616    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.124130    7.399707   16.949000    ( 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 17:26:09  -185.779848  -2.44
iter:   2 17:28:53  -185.757971  -2.49  -2.27
iter:   3 17:31:37  -186.127491c -2.88  -2.35
iter:   4 17:34:17  -184.724563  -3.54  -2.24
iter:   5 17:37:00  -184.712640  -4.35  -3.00
iter:   6 17:39:51  -184.702152c -4.35  -3.08
iter:   7 17:42:41  -184.699192c -4.90  -3.21
iter:   8 17:45:26  -184.696341c -4.92  -3.32
iter:   9 17:48:13  -184.695611c -5.43  -3.45
iter:  10 17:51:01  -184.695896c -5.54  -3.54
iter:  11 17:54:07  -184.698632c -5.41  -3.66
iter:  12 17:57:04  -184.695449c -5.70  -3.41
iter:  13 17:59:58  -184.694986c -6.19  -3.87
iter:  14 18:02:53  -184.694853c -6.38  -3.95
iter:  15 18:05:47  -184.694626c -6.55  -4.05c
iter:  16 18:08:40  -184.694490c -6.54  -4.13c
iter:  17 18:11:30  -184.694331c -6.72  -4.26c
iter:  18 18:14:23  -184.694708c -6.90  -4.22c
iter:  19 18:17:10  -184.694404c -7.15  -4.19c
iter:  20 18:19:59  -184.694418c -7.21  -4.46c
iter:  21 18:22:48  -184.694404c -7.47c -4.59c

Converged after 21 iterations.

Dipole moment: (-30.362950, -2.031027, -0.052241) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -334.224971
Potential:      +62.070479
External:        +0.000000
XC:             +93.537232
Entropy (-ST):   -3.451668
Local:           -4.351310
--------------------------
Free energy:   -186.420237
Extrapolated:  -184.694404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44379    1.41095
  0   476     -0.42693    1.33856
  0   477     -0.40815    1.25291
  0   478     -0.39083    1.17028

  1   475     -0.37364    1.08578
  1   476     -0.36865    1.06099
  1   477     -0.35718    1.00371
  1   478     -0.33122    0.87457


Fermi level: -0.35644

No gap

Forces in eV/Ang:
  0 Pd    0.00064    0.00433   -0.05876
  1 Pd    0.00000    0.02482   -0.07475
  2 Pd   -0.00594    0.00516   -0.03113
  3 Pd    0.02458    0.02521   -0.03194
  4 Au   -0.02275    0.04975   -0.01668
  5 Pd   -0.01046    0.03694   -0.00005
  6 Pd    0.02160    0.07173    0.02138
  7 Pd    0.02685   -0.01189   -0.00685
  8 Pd    0.01564    0.06395   -0.01509
  9 Au    0.00715    0.00632    0.05075
 10 Pd   -0.03257    0.09343    0.03175
 11 Au    0.00336   -0.00494    0.04739
 12 Pd   -0.01777    0.00560   -0.00658
 13 Pd   -0.02326    0.03155   -0.02386
 14 Au   -0.01495   -0.00900    0.04834
 15 Pd    0.01174    0.02499   -0.01604
 16 Pd    0.00669   -0.00608   -0.02173
 17 Pd    0.00939   -0.02675   -0.01004
 18 Pd    0.00477   -0.00170    0.00030
 19 Pd   -0.00468   -0.02298   -0.00153
 20 Pd   -0.00627   -0.02647    0.02319
 21 Au   -0.01420   -0.01521   -0.01472
 22 Pd    0.02322   -0.11366    0.00520
 23 Au    0.01518   -0.02579    0.00184
 24 Pd    0.00840   -0.06492    0.05938
 25 Pd    0.00070   -0.01468    0.03402
 26 Pd    0.00152   -0.06601    0.00689
 27 Pd   -0.02082    0.01200    0.01754
 28 Au   -0.01115    0.04412    0.06349
 29 Pd   -0.01978   -0.03664    0.03714
 30 Pd    0.00460    0.00641   -0.01419
 31 Au   -0.00190   -0.03208    0.06087
 32 Pd    0.00489    0.01309   -0.03459
 33 Pd   -0.01923    0.02315   -0.03609
 34 Pd    0.00741    0.00784   -0.05196
 35 Pd    0.00414    0.01726   -0.06730
 36 Pd    0.03663    0.09677    0.00115
 37 Pd   -0.01295    0.03961   -0.02147
 38 Pd   -0.02638    0.05741    0.00190
 39 Pd    0.00024    0.03885   -0.02017
 40 Pd    0.01187    0.09762   -0.01662
 41 Pd   -0.02869    0.04628    0.00992
 42 Au    0.00524    0.05543   -0.01716
 43 Au    0.01380    0.02268   -0.00438
 44 Au    0.02726    0.00282    0.06298
 45 Pd   -0.00676    0.01931   -0.01810
 46 Au   -0.00825    0.00098    0.04512
 47 Pd    0.01207    0.01853   -0.02553
 48 Pd   -0.00326    0.00025   -0.01288
 49 Pd    0.01105   -0.01771   -0.02927
 50 Au   -0.00267   -0.00446   -0.07384
 51 Pd   -0.00891   -0.01316   -0.03455
 52 Pd   -0.00640   -0.06721    0.03112
 53 Pd    0.00426   -0.07626   -0.00217
 54 Pd   -0.00663   -0.04687    0.02971
 55 Au   -0.00464   -0.04088    0.01375
 56 Pd   -0.02656   -0.10598   -0.01942
 57 Pd    0.02078   -0.04276    0.01352
 58 Pd    0.01007   -0.05342    0.00290
 59 Pd   -0.00274   -0.03117    0.00105
 60 Pd    0.00587    0.00680   -0.01533
 61 Pd    0.00757   -0.05039    0.02103
 62 Pd   -0.01136   -0.00135   -0.00301
 63 Pd    0.00742   -0.04075    0.04160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703544    0.006604   10.007655    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123026    2.422327    9.973388    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545022    0.000338    9.999424    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945759    2.430578    9.951942    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.380090    3.230957   12.256904    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948466    0.800616   12.315120    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.515493    3.247452   12.272298    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122593    0.814165   12.298793    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550202    1.598794   14.603883    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.952370    4.083125   14.662682    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383493    1.587601   14.637563    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.824414    4.086564   14.662947    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227925    4.913736   16.993267    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817605    2.427706   16.965324    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388319    4.912638   17.130419    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952466    2.434739   16.969094    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545242    4.903978    9.961071    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959594    7.406481    9.975569    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376320    4.916625    9.930006    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796496    7.406936    9.979010    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216683    8.227825   12.317840    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.799902    5.763304   12.287352    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372832    8.233062   12.312565    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.932656    5.759334   12.285729    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373192    6.594736   14.665926    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804520    8.992223   14.619927    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224592    6.582518   14.658366    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641024    9.007506   14.619764    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.378021   -0.002973   17.059779    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638939    7.387699   16.949061    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534658    0.012356   16.925942    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.804469    7.401902   17.076032    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378143    0.006258   10.024382    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.820261    2.432701    9.954384    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861368   -0.001288    9.999645    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.278400    2.422614    9.976916    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703161    3.253072   12.263832    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277081    0.812317   12.300577    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238526    3.238699   12.289859    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.811545    0.800242   12.311993    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.208133    1.607820   14.608010    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633591    4.104702   14.641055    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.692738    1.616142   14.630029    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.107863    4.115522   14.629571    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.529110    4.933884   17.138533    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127852    2.423257   16.968307    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.671569    4.916825   17.098189    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.259470    2.435717   16.956274    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204870    4.897970    9.952051    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626317    7.409433    9.992181    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.714687    4.911031    9.838086    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130785    7.405319   10.007134    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532856    8.216726   12.313479    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115199    5.748511   12.286998    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061482    8.215469   12.323957    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.655566    5.735066   12.299031    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051318    6.584444   14.639701    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469364    9.005179   14.620112    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528142    6.587695   14.645061    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.945825    8.994859   14.606958    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.688208   -0.000331   16.948293    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.939011    7.411700   16.957368    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.877485   -0.005601   16.920540    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.124069    7.397233   16.955256    ( 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 18:26:55  -185.662763  -2.53
iter:   2 18:29:42  -185.212514  -2.58  -2.32
iter:   3 18:32:28  -185.073098  -3.37  -2.58
iter:   4 18:35:12  -184.751653c -3.88  -2.49
iter:   5 18:38:00  -184.726256c -4.63  -2.93
iter:   6 18:40:44  -184.718257c -4.46  -3.14
iter:   7 18:43:28  -184.716398c -4.97  -3.30
iter:   8 18:46:16  -184.715145c -5.13  -3.42
iter:   9 18:49:02  -184.714858c -5.77  -3.52
iter:  10 18:51:48  -184.715646c -5.48  -3.56
iter:  11 18:54:34  -184.715579c -5.65  -3.68
iter:  12 18:57:23  -184.714812c -6.00  -3.61
iter:  13 19:00:11  -184.714777c -6.45  -3.91
iter:  14 19:02:57  -184.714298c -6.38  -3.95
iter:  15 19:05:46  -184.714149c -6.36  -4.06c
iter:  16 19:08:30  -184.714113c -6.70  -4.21c
iter:  17 19:11:07  -184.713949c -6.98  -4.29c
iter:  18 19:13:49  -184.714116c -7.03  -4.33c
iter:  19 19:16:36  -184.714064c -7.34  -4.37c
iter:  20 19:19:20  -184.713997c -7.36  -4.53c
iter:  21 19:22:08  -184.714031c -7.56c -4.68c

Converged after 21 iterations.

Dipole moment: (-30.608252, -2.696454, -0.054241) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -340.037445
Potential:      +66.840859
External:        +0.000000
XC:             +94.567993
Entropy (-ST):   -3.447477
Local:           -4.361699
--------------------------
Free energy:   -186.437769
Extrapolated:  -184.714031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44768    1.41153
  0   476     -0.43177    1.34336
  0   477     -0.41180    1.25247
  0   478     -0.39399    1.16739

  1   475     -0.37752    1.08640
  1   476     -0.37190    1.05845
  1   477     -0.36049    1.00151
  1   478     -0.33467    0.87309


Fermi level: -0.36019

No gap

Forces in eV/Ang:
  0 Pd    0.00036   -0.00957   -0.01607
  1 Pd    0.01908    0.04322   -0.01165
  2 Pd   -0.00439   -0.00063    0.00241
  3 Pd    0.01027    0.04015    0.00924
  4 Au   -0.01171   -0.00821   -0.01006
  5 Pd   -0.00443    0.01014   -0.00347
  6 Pd    0.00335    0.02665   -0.01903
  7 Pd    0.00903   -0.00669   -0.02870
  8 Pd    0.00280    0.02563   -0.00222
  9 Au   -0.00503    0.00993    0.01346
 10 Pd   -0.00828    0.03224   -0.00361
 11 Au    0.02159   -0.00127    0.01795
 12 Pd   -0.00210   -0.00322    0.00056
 13 Pd   -0.00842    0.03122    0.00115
 14 Au   -0.00078   -0.00683    0.02846
 15 Pd   -0.00897    0.00721    0.02154
 16 Pd    0.00158    0.00020   -0.00382
 17 Pd   -0.00641   -0.03956    0.01330
 18 Pd    0.00528    0.00031   -0.00119
 19 Pd    0.00453   -0.03112    0.00097
 20 Pd    0.01387   -0.00187    0.02201
 21 Au    0.02219   -0.00937    0.00678
 22 Pd    0.00827   -0.03784    0.01468
 23 Au   -0.02415    0.00352    0.00355
 24 Pd    0.00905   -0.02277    0.02904
 25 Pd   -0.00560    0.00389    0.01251
 26 Pd    0.00597   -0.02171    0.00952
 27 Pd   -0.01302    0.00062    0.00572
 28 Au   -0.00463    0.01024   -0.00208
 29 Pd   -0.00892   -0.03121    0.02029
 30 Pd    0.00286    0.00677   -0.00179
 31 Au    0.00492   -0.01602    0.00882
 32 Pd    0.00194   -0.01260   -0.02049
 33 Pd   -0.01787    0.04160    0.00205
 34 Pd    0.01001   -0.00596   -0.00909
 35 Pd   -0.00477    0.03860   -0.01719
 36 Pd    0.02437    0.03016   -0.00629
 37 Pd    0.00769    0.01477   -0.03404
 38 Pd   -0.00572    0.02911   -0.02371
 39 Pd   -0.00555    0.00031    0.00445
 40 Pd    0.01180    0.04294   -0.00673
 41 Pd   -0.02475    0.01887    0.00669
 42 Au   -0.00655    0.00953   -0.04405
 43 Au   -0.00151   -0.00682   -0.01198
 44 Au    0.00854   -0.00318    0.02417
 45 Pd    0.00262    0.01854   -0.00227
 46 Au   -0.01360    0.00616   -0.00103
 47 Pd    0.00677    0.02382   -0.02065
 48 Pd   -0.00316    0.00151   -0.01020
 49 Pd    0.01192   -0.01784   -0.01512
 50 Au    0.00100   -0.00323   -0.01472
 51 Pd   -0.00411   -0.02041   -0.01528
 52 Pd   -0.02085   -0.03083    0.00301
 53 Pd    0.02366   -0.03713   -0.00221
 54 Pd    0.00116   -0.02303    0.02342
 55 Au   -0.01975    0.00105    0.00416
 56 Pd   -0.02330   -0.03983   -0.00491
 57 Pd    0.00749   -0.01589   -0.00145
 58 Pd    0.00346   -0.00143    0.00312
 59 Pd    0.00710   -0.00540    0.00832
 60 Pd    0.00354    0.00119   -0.02916
 61 Pd    0.00334   -0.03144    0.01996
 62 Pd   -0.00985    0.00450   -0.01008
 63 Pd   -0.00835   -0.03218    0.02136

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    45.119    45.119   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    241.028   241.028   1.0% |
Hamiltonian:                                24.994     0.116   0.0% |
 Atomic:                                     2.588     1.147   0.0% |
  XC Correction:                             1.441     1.441   0.0% |
 Calculate atomic Hamiltonians:             16.737    16.737   0.1% |
 Communicate:                                0.089     0.089   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 5.395     5.395   0.0% |
LCAO initialization:                       224.765     0.398   0.0% |
 LCAO eigensolver:                           9.216     0.003   0.0% |
  Calculate projections:                     0.123     0.123   0.0% |
  DenseAtomicCorrection:                     0.110     0.110   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           1.415     1.415   0.0% |
  Potential matrix:                          7.481     7.481   0.0% |
  Sum over cells:                            0.069     0.069   0.0% |
 LCAO to grid:                             212.943   212.943   0.9% |
 Set positions (LCAO WFS):                   2.209     0.482   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.247     1.247   0.0% |
  ST tci:                                    0.383     0.383   0.0% |
  mktci:                                     0.093     0.093   0.0% |
PWDescriptor:                                1.078     1.078   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                               22439.825   725.860   3.1% ||
 Davidson:                               19448.510  3722.149  16.1% |-----|
  Apply H:                                1680.458  1645.845   7.1% |--|
   HMM T:                                   34.613    34.613   0.2% |
  Subspace diag:                          3191.042     0.048   0.0% |
   calc_h_matrix:                         2266.837   575.275   2.5% ||
    Apply H:                              1691.562  1653.627   7.2% |--|
     HMM T:                                 37.935    37.935   0.2% |
   diagonalize:                             98.432    98.432   0.4% |
   rotate_psi:                             825.725   825.725   3.6% ||
  calc. matrices:                         6971.830  3580.125  15.5% |-----|
   Apply H:                               3391.705  3320.627  14.4% |-----|
    HMM T:                                  71.078    71.078   0.3% |
  diagonalize:                            2426.779  2426.779  10.5% |---|
  rotate_psi:                             1456.252  1456.252   6.3% |--|
 Density:                                 1444.585     0.011   0.0% |
  Atomic density matrices:                   3.798     3.798   0.0% |
  Mix:                                     562.177   562.177   2.4% ||
  Multipole moments:                         0.181     0.181   0.0% |
  Pseudo density:                          878.419   878.410   3.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              762.728     3.443   0.0% |
  Atomic:                                  169.874   132.898   0.6% |
   XC Correction:                           36.976    36.976   0.2% |
  Calculate atomic Hamiltonians:           445.572   445.572   1.9% ||
  Communicate:                               0.812     0.812   0.0% |
  Poisson:                                   1.827     1.827   0.0% |
  XC 3D grid:                              141.200   141.200   0.6% |
 Orthonormalize:                            58.142     0.003   0.0% |
  calc_s_matrix:                            10.084    10.084   0.0% |
  inverse-cholesky:                          1.264     1.264   0.0% |
  projections:                              31.742    31.742   0.1% |
  rotate_psi_s:                             15.050    15.050   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      82.320    82.320   0.4% |
-------------------------------------------------------------------
Total:                                             23059.197 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 19:22:55 2023
