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

User:   lacmarco@node063.cluster
Date:   Mon Mar 27 18:54:26 2023
Arch:   x86_64
Pid:    8272
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: 254.29 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Pd     Pd               
                 Au     Pd    APd    PPd    Pd     Au       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Pd     Au     Au     Pd           
               Pd    PPd    PAu    PAu    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    AAu    APd    PPd    Pd                    
                                                            
            Au     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 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Au     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 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 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 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 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 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 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 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 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:01:07  -239.001327
iter:   2 19:03:29  -221.964466  -1.34  -1.20
iter:   3 19:05:50  -206.303427  -1.21  -1.27
iter:   4 19:08:12  -194.217441  -0.71  -1.38
iter:   5 19:10:33  -194.517928  -1.76  -1.72
iter:   6 19:12:53  -191.944938  -1.99  -1.73
iter:   7 19:15:11  -187.494814  -2.24  -1.78
iter:   8 19:17:31  -186.110302  -2.49  -1.92
iter:   9 19:19:52  -185.600040  -2.47  -2.01
iter:  10 19:22:12  -185.356887  -2.79  -2.11
iter:  11 19:24:32  -185.450314c -2.94  -2.18
iter:  12 19:26:52  -185.378148c -3.13  -2.23
iter:  13 19:29:13  -184.731195  -2.85  -2.25
iter:  14 19:31:32  -184.705311  -3.35  -2.44
iter:  15 19:33:54  -184.645530c -3.66  -2.56
iter:  16 19:36:15  -184.620287c -4.06  -2.60
iter:  17 19:38:36  -184.702576c -3.85  -2.71
iter:  18 19:40:54  -184.620418c -4.12  -2.65
iter:  19 19:43:13  -184.589944c -4.35  -2.82
iter:  20 19:45:27  -184.585145c -4.47  -3.01
iter:  21 19:47:26  -184.582422c -4.97  -3.13
iter:  22 19:49:28  -184.578331c -4.76  -3.19
iter:  23 19:51:35  -184.577743c -5.09  -3.30
iter:  24 19:53:56  -184.580129c -5.24  -3.35
iter:  25 19:56:09  -184.575089c -5.56  -3.31
iter:  26 19:58:12  -184.574981c -5.69  -3.46
iter:  27 20:00:14  -184.575138c -5.49  -3.54
iter:  28 20:02:21  -184.574971c -6.14  -3.61
iter:  29 20:04:28  -184.575232c -6.24  -3.66
iter:  30 20:06:36  -184.575430c -6.33  -3.69
iter:  31 20:08:41  -184.575260c -6.32  -3.72
iter:  32 20:10:47  -184.575297c -6.42  -3.77
iter:  33 20:12:51  -184.575129c -6.52  -4.00c
iter:  34 20:14:57  -184.575079c -6.65  -4.14c
iter:  35 20:17:00  -184.574931c -6.83  -4.26c
iter:  36 20:19:05  -184.574783c -6.92  -4.37c
iter:  37 20:21:11  -184.574771c -7.36  -4.58c
iter:  38 20:23:17  -184.574739c -7.95c -4.59c

Converged after 38 iterations.

Dipole moment: (-34.665673, 1.300949, 0.005857) |e|*Ang

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

Kinetic:       -302.588763
Potential:      +32.006684
External:        +0.000000
XC:             +92.263924
Entropy (-ST):   -3.541971
Local:           -4.485598
--------------------------
Free energy:   -186.345724
Extrapolated:  -184.574739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44957    1.45683
  0   478     -0.42960    1.37430
  0   479     -0.42166    1.33967
  0   480     -0.41832    1.32484

  1   477     -0.37952    1.14208
  1   478     -0.37318    1.11089
  1   479     -0.34374    0.96412
  1   480     -0.33484    0.91983


Fermi level: -0.35091

No gap

Forces in eV/Ang:
  0 Pd   -0.01867   -0.06909   -0.20198
  1 Pd    0.14133   -0.15554   -0.09321
  2 Pd    0.07863    0.05991   -0.17790
  3 Pd    0.07631   -0.12043    0.08035
  4 Pd   -0.07951    0.04001   -0.24758
  5 Pd    0.17572    0.12259   -0.11019
  6 Pd    0.09468    0.01532    0.22576
  7 Au    0.04287    0.42389    0.01053
  8 Pd   -0.09550    0.06954    0.11524
  9 Pd   -0.26578    0.14799   -0.07807
 10 Au   -0.49147    0.00475   -0.00447
 11 Au    0.00049    0.41212    0.00771
 12 Pd   -0.06788    0.04413    0.07271
 13 Pd    0.00628    0.01643    0.33290
 14 Pd   -0.08845    0.04912    0.04595
 15 Pd   -0.08576    0.03917    0.03984
 16 Au    0.20845   -0.00906   -0.43558
 17 Pd    0.00841    0.07628   -0.04951
 18 Pd    0.14475   -0.00635    0.07268
 19 Pd    0.00633   -0.11470   -0.17899
 20 Au    0.37295   -0.21660    0.00989
 21 Pd   -0.00159   -0.22484   -0.08747
 22 Au   -0.25377   -0.28192   -0.20426
 23 Pd    0.00694   -0.08354    0.17582
 24 Pd   -0.02005   -0.10947    0.13197
 25 Pd    0.16938    0.00540    0.41933
 26 Pd    0.07695    0.05830    0.10203
 27 Pd   -0.17736   -0.09353    0.09755
 28 Pd   -0.15184    0.08059    0.22266
 29 Pd   -0.24278    0.11037   -0.05965
 30 Pd   -0.00119   -0.00848   -0.11194
 31 Pd    0.03128   -0.00529   -0.09554
 32 Pd    0.00942    0.00130    0.11614
 33 Pd   -0.14606    0.02381    0.12417
 34 Pd   -0.06918   -0.11363    0.09002
 35 Au   -0.10911   -0.16647   -0.45400
 36 Pd    0.02962    0.06604    0.39103
 37 Pd   -0.17019    0.08871   -0.11953
 38 Pd   -0.04129    0.10230   -0.10222
 39 Pd   -0.04293   -0.02976   -0.43365
 40 Au    0.36941    0.21258    0.00751
 41 Pd    0.15606    0.09199   -0.22322
 42 Pd    0.19981    0.18556    0.10763
 43 Pd    0.11402   -0.07803   -0.22043
 44 Pd    0.22988   -0.11861   -0.07701
 45 Pd    0.06591   -0.13551   -0.11235
 46 Au   -0.11303   -0.17552    0.43456
 47 Pd    0.01501   -0.04577    0.08822
 48 Pd   -0.20536    0.12124    0.03798
 49 Pd   -0.00514    0.06643   -0.04484
 50 Au   -0.11095    0.17075   -0.45576
 51 Pd   -0.02144    0.23269    0.07985
 52 Pd   -0.17596   -0.08467   -0.24525
 53 Pd    0.01483    0.11723    0.39508
 54 Pd    0.08507   -0.03629   -0.10436
 55 Pd   -0.01495   -0.02213    0.20924
 56 Pd   -0.17606   -0.09735   -0.36171
 57 Au   -0.23998   -0.24370   -0.22952
 58 Pd    0.11449   -0.36548   -0.21981
 59 Au    0.24710   -0.13030    0.21303
 60 Pd    0.07398    0.04982    0.03181
 61 Pd    0.15522   -0.11320    0.05659
 62 Pd    0.06509    0.10890    0.33814
 63 Au    0.08491    0.04038    0.64969

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700404   -0.006909    9.979802    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135169    2.441818    9.990679    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547664    0.005991    9.982210    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966196    2.445329   10.008035    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369378    3.280497   12.292074    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976137    0.831383   12.305814    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549269    3.278028   12.339409    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.125323    0.861513   12.317886    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530250    1.645202   14.645189    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.931987    4.110419   14.625859    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.328182    1.638723   14.633218    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796143    4.136833   14.634437    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208070    4.919157   16.957769    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796722    2.459015   16.983788    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368484    4.919656   16.955093    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949989    2.461289   16.954482    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.560645    4.913838    9.956442    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959406    7.379744    9.995049    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391805    4.914109   10.007268    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796726    7.360646    9.982101    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.252153    8.169580   12.317821    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795935    5.711384   12.308085    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.351953    8.163048   12.296406    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959259    5.725514   12.334414    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375325    6.542045   14.646862    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813032    9.010904   14.675598    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222554    6.558822   14.643868    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615887    9.001011   14.643420    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362146    0.008059   16.972764    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.609344    7.383154   16.944532    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539681   -0.000848   16.939303    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.799222    7.371587   16.940944    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378271    0.000130   10.011614    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781488    2.459753   10.012417    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.857824   -0.011363   10.009002    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.272597    2.440725    9.954600    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705234    3.283100   12.355936    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.266488    0.827995   12.304880    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210730    3.286726   12.306611    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791800    0.816148   12.273467    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.251799    1.659506   14.634416    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649228    4.104819   14.611343    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.722252    1.656804   14.644428    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.132438    4.087817   14.611622    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.562789    4.902883   16.942797    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127627    2.443821   16.939262    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.690969    4.897192   16.993954    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285008    2.452796   16.959319    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.194323    4.926868   10.003798    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633109    7.378759    9.995516    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.691177    4.931819    9.954424    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118892    7.395385   10.007985    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.522205    8.182774   12.292307    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122519    5.745591   12.356341    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060894    8.187611   12.306397    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632128    5.731656   12.337756    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.034781    6.543257   14.597495    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.447153    8.985994   14.610713    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.551250    6.516444   14.611684    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.983275    8.997334   14.654968    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709669    0.004982   16.953679    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.974087    7.360796   16.956156    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871252    0.010890   16.984312    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.129527    7.376154   17.015467    ( 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 20:26:22  -189.653344  -1.54
iter:   2 20:28:23  -186.320237  -2.10  -2.00
iter:   3 20:30:24  -187.441353  -2.55  -2.23
iter:   4 20:32:26  -185.820164  -2.82  -2.08
iter:   5 20:34:29  -185.061882  -3.22  -2.26
iter:   6 20:36:34  -184.930175  -3.25  -2.57
iter:   7 20:38:41  -184.873056c -3.47  -2.70
iter:   8 20:40:46  -184.864661c -3.95  -2.88
iter:   9 20:42:51  -184.860777c -4.52  -2.97
iter:  10 20:44:56  -184.853483c -4.63  -3.04
iter:  11 20:47:01  -184.881408c -4.58  -3.13
iter:  12 20:49:08  -184.853413c -4.62  -2.96
iter:  13 20:51:12  -184.850477c -5.29  -3.27
iter:  14 20:53:17  -184.850607c -5.44  -3.37
iter:  15 20:55:21  -184.850082c -5.52  -3.44
iter:  16 20:57:26  -184.849382c -5.63  -3.52
iter:  17 20:59:30  -184.850012c -5.74  -3.57
iter:  18 21:01:41  -184.849002c -5.93  -3.52
iter:  19 21:03:54  -184.848299c -5.91  -3.64
iter:  20 21:06:12  -184.848302c -5.94  -3.78
iter:  21 21:08:39  -184.848306c -6.02  -3.87
iter:  22 21:11:03  -184.848193c -6.40  -3.99
iter:  23 21:13:21  -184.848301c -6.81  -4.05c
iter:  24 21:15:33  -184.848330c -6.92  -4.06c
iter:  25 21:17:45  -184.848284c -6.87  -4.07c
iter:  26 21:20:05  -184.848389c -7.05  -4.21c
iter:  27 21:22:18  -184.848430c -7.10  -4.28c
iter:  28 21:24:38  -184.848405c -7.48c -4.37c

Converged after 28 iterations.

Dipole moment: (-36.369220, 0.896439, 0.004658) |e|*Ang

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

Kinetic:       -317.057436
Potential:      +44.282781
External:        +0.000000
XC:             +94.174890
Entropy (-ST):   -3.553515
Local:           -4.471882
--------------------------
Free energy:   -186.625162
Extrapolated:  -184.848405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45484    1.46294
  0   478     -0.43638    1.38742
  0   479     -0.42605    1.34267
  0   480     -0.41657    1.30014

  1   477     -0.38864    1.16844
  1   478     -0.38090    1.13058
  1   479     -0.34982    0.97595
  1   480     -0.34304    0.94210


Fermi level: -0.35463

No gap

Forces in eV/Ang:
  0 Pd    0.04132   -0.04556   -0.06462
  1 Pd    0.02187    0.03546   -0.02784
  2 Pd    0.00969   -0.02278   -0.03224
  3 Pd    0.00069   -0.04181    0.00885
  4 Pd   -0.00659    0.01389    0.02657
  5 Pd   -0.00576   -0.02557   -0.03092
  6 Pd    0.06528    0.11556   -0.06092
  7 Au    0.00054   -0.18979    0.00173
  8 Pd   -0.05669   -0.00519    0.03879
  9 Pd    0.01690   -0.02714   -0.00963
 10 Au    0.11942    0.08299    0.01441
 11 Au   -0.05358   -0.10466    0.05085
 12 Pd   -0.02062   -0.00872    0.04301
 13 Pd   -0.02428    0.01017    0.04522
 14 Pd   -0.03190   -0.03247    0.05774
 15 Pd   -0.02550    0.04007    0.06955
 16 Au    0.01489    0.00816   -0.12623
 17 Pd   -0.01915   -0.02082   -0.10815
 18 Pd    0.02244    0.02778    0.00605
 19 Pd    0.02951   -0.00221   -0.07396
 20 Au   -0.13084    0.09020   -0.02616
 21 Pd    0.00055    0.00635   -0.01974
 22 Au    0.14305    0.06006    0.01482
 23 Pd   -0.03319   -0.09766   -0.06863
 24 Pd    0.03096    0.02154    0.01529
 25 Pd    0.03717   -0.00261   -0.06650
 26 Pd   -0.00621    0.02677    0.04061
 27 Pd   -0.04236   -0.00395    0.01924
 28 Pd   -0.02193    0.03097    0.08401
 29 Pd   -0.01823    0.00810   -0.03258
 30 Pd    0.02300    0.03631    0.03872
 31 Pd   -0.00694   -0.03263    0.01113
 32 Pd   -0.03570   -0.02505   -0.02761
 33 Pd   -0.04513    0.02760    0.00010
 34 Pd   -0.00874   -0.04888   -0.04908
 35 Au    0.01171    0.01919   -0.21212
 36 Pd   -0.05322    0.11864   -0.12924
 37 Pd   -0.00641   -0.00323   -0.04652
 38 Pd   -0.00100    0.00443   -0.09681
 39 Pd    0.00078    0.05502    0.02389
 40 Au   -0.15515   -0.01923    0.02458
 41 Pd    0.06860    0.09498    0.06024
 42 Pd    0.08639   -0.00050    0.07183
 43 Pd   -0.02072    0.02747    0.11611
 44 Pd    0.01917   -0.04517   -0.04159
 45 Pd    0.03869   -0.02389   -0.01610
 46 Au    0.02034   -0.00191    0.13941
 47 Pd    0.00724    0.00100    0.08294
 48 Pd   -0.02402    0.04267    0.00922
 49 Pd   -0.00659    0.03145   -0.06539
 50 Au    0.00872    0.00604   -0.10691
 51 Pd   -0.02203    0.00825    0.00619
 52 Pd   -0.01669   -0.01960    0.00483
 53 Pd    0.00801   -0.05508   -0.12228
 54 Pd    0.00016   -0.00176   -0.09240
 55 Pd    0.03135   -0.09766   -0.09576
 56 Pd   -0.00108   -0.06624    0.15291
 57 Au    0.05862    0.01123    0.09292
 58 Pd   -0.04702    0.02606    0.09111
 59 Au   -0.04555   -0.01581    0.01564
 60 Pd    0.03165    0.04768    0.10442
 61 Pd    0.03465   -0.05783    0.05975
 62 Pd   -0.02415    0.03137    0.07348
 63 Au    0.00629   -0.02328    0.20177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704315   -0.012208    9.971139    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138905    2.443637    9.986879    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549495    0.004381    9.977039    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967105    2.439837   10.009802    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367846    3.282322   12.291995    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977498    0.830186   12.301520    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556814    3.289709   12.335826    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.125849    0.847275   12.318174    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523551    1.645451   14.650322    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.930743    4.109345   14.624040    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.334665    1.647043   14.634605    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.790811    4.130946   14.639587    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205268    4.918774   16.962855    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794373    2.460209   16.991960    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.364332    4.916962   16.961351    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946504    2.465712   16.961850    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.564425    4.914550    9.939069    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957591    7.378510    9.983730    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.395634    4.916807   10.008672    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.799736    7.359163    9.972761    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.243226    8.176180   12.315325    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795972    5.709540   12.305155    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.363408    8.165926   12.295633    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956028    5.714865   12.329514    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378189    6.542985   14.649839    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.818601    9.010704   14.673592    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222782    6.562131   14.649038    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.609714    8.999587   14.646410    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358288    0.012032   16.983586    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.604854    7.385177   16.940629    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541959    0.002675   16.941928    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798874    7.368278   16.941001    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374818   -0.002350   10.010143    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.775383    2.462764   10.013795    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.856191   -0.017484   10.005104    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.272561    2.440803    9.928469    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700259    3.295646   12.347368    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.263975    0.828650   12.298929    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210175    3.288295   12.295840    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791405    0.821300   12.271071    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.240412    1.659931   14.636947    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657781    4.115294   14.614885    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.733059    1.658798   14.652769    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131630    4.089694   14.620761    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.567231    4.897077   16.937805    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132208    2.439948   16.936421    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.691750    4.895068   17.012628    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285895    2.452392   16.968554    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.189668    4.932454   10.005135    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632396    7.382623    9.988508    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.690823    4.934301    9.938753    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116461    7.398770   10.009481    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.518604    8.179889   12.290087    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123481    5.741395   12.348511    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061847    8.187036   12.296042    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635086    5.721684   12.330522    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.032735    6.535586   14.608743    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.450349    8.984429   14.617442    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547826    6.515014   14.618339    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.981459    8.994324   14.658873    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713637    0.010280   16.964431    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.979248    7.353788   16.962732    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869563    0.015214   16.995357    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.131089    7.374280   17.042723    ( 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 21:27:50  -185.953156  -2.48
iter:   2 21:30:02  -186.828243  -2.48  -2.30
iter:   3 21:32:13  -186.298322  -2.79  -2.21
iter:   4 21:34:35  -184.927725  -3.50  -2.24
iter:   5 21:36:50  -184.904392  -4.35  -2.96
iter:   6 21:39:04  -184.897489c -4.54  -3.12
iter:   7 21:41:25  -184.893294c -4.91  -3.21
iter:   8 21:43:43  -184.891317c -4.82  -3.34
iter:   9 21:45:56  -184.890585c -5.39  -3.50
iter:  10 21:48:16  -184.890972c -5.61  -3.58
iter:  11 21:50:35  -184.891101c -5.68  -3.60
iter:  12 21:52:52  -184.890158c -5.90  -3.67
iter:  13 21:55:09  -184.890043c -6.13  -3.87
iter:  14 21:57:22  -184.890026c -6.32  -3.98
iter:  15 21:59:35  -184.889739c -6.61  -4.08c
iter:  16 22:01:50  -184.889666c -6.48  -4.12c
iter:  17 22:04:25  -184.889589c -6.77  -4.15c
iter:  18 22:06:44  -184.889513c -7.13  -4.27c
iter:  19 22:09:00  -184.889505c -7.39  -4.41c
iter:  20 22:11:25  -184.889542c -7.17  -4.49c
iter:  21 22:13:44  -184.889521c -7.60c -4.63c

Converged after 21 iterations.

Dipole moment: (-36.452445, 0.541878, 0.005408) |e|*Ang

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

Kinetic:       -321.844622
Potential:      +48.207025
External:        +0.000000
XC:             +95.075787
Entropy (-ST):   -3.551862
Local:           -4.551780
--------------------------
Free energy:   -186.665452
Extrapolated:  -184.889521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45910    1.46533
  0   478     -0.43949    1.38511
  0   479     -0.42853    1.33749
  0   480     -0.41936    1.29625

  1   477     -0.39190    1.16657
  1   478     -0.38421    1.12893
  1   479     -0.35306    0.97392
  1   480     -0.34578    0.93761


Fermi level: -0.35828

No gap

Forces in eV/Ang:
  0 Pd    0.02662   -0.01298   -0.03832
  1 Pd   -0.00362    0.02239    0.01712
  2 Pd   -0.01608   -0.01366   -0.03806
  3 Pd   -0.01292   -0.00837   -0.02085
  4 Pd    0.01980   -0.00242    0.04531
  5 Pd   -0.02529   -0.01091    0.04284
  6 Pd   -0.04726   -0.01113   -0.05793
  7 Au   -0.02228    0.02653   -0.02846
  8 Pd    0.04810    0.00406   -0.04007
  9 Pd    0.03210   -0.02396    0.00601
 10 Au    0.02568   -0.02891    0.03287
 11 Au    0.02698   -0.03296    0.01847
 12 Pd   -0.00506   -0.02226    0.03132
 13 Pd   -0.01671    0.00503    0.03746
 14 Pd   -0.00639   -0.03638    0.05042
 15 Pd    0.01193    0.01047    0.04797
 16 Au   -0.01016    0.00392   -0.10598
 17 Pd    0.00548   -0.01243   -0.04447
 18 Pd   -0.00993    0.02158   -0.02772
 19 Pd    0.01186    0.01843   -0.05881
 20 Au   -0.00399   -0.02625   -0.03398
 21 Pd    0.00602    0.03591    0.04143
 22 Au   -0.01727   -0.01012   -0.00309
 23 Pd   -0.00369    0.04501   -0.05615
 24 Pd    0.00182    0.01149   -0.03023
 25 Pd   -0.04170   -0.00494   -0.02652
 26 Pd   -0.02047   -0.03370   -0.03935
 27 Pd    0.07099    0.04283   -0.02576
 28 Pd    0.00969    0.01239    0.02459
 29 Pd    0.02850   -0.00678    0.01288
 30 Pd    0.01218    0.01491    0.05921
 31 Pd   -0.01564   -0.00531    0.03378
 32 Pd   -0.01339   -0.00524   -0.06048
 33 Pd   -0.00665    0.00770   -0.03648
 34 Pd    0.00762   -0.00365   -0.05039
 35 Au    0.01122    0.00424   -0.13209
 36 Pd    0.00549   -0.02910   -0.12538
 37 Pd    0.02823    0.01802   -0.01540
 38 Pd    0.02479   -0.02980   -0.02385
 39 Pd    0.00730    0.01516    0.06416
 40 Au   -0.00073   -0.00436    0.01463
 41 Pd   -0.02604   -0.02069    0.07259
 42 Pd   -0.06991   -0.01897   -0.01647
 43 Pd   -0.02866    0.03004    0.05695
 44 Pd   -0.02224   -0.00639    0.00740
 45 Pd    0.01282    0.01428    0.05559
 46 Au    0.02203    0.01151    0.11892
 47 Pd   -0.01086    0.00535    0.03137
 48 Pd    0.02277    0.01413   -0.03737
 49 Pd   -0.01741    0.00530   -0.04719
 50 Au    0.01592   -0.00496   -0.09583
 51 Pd   -0.00854   -0.03787   -0.03972
 52 Pd    0.05980   -0.01496    0.04797
 53 Pd   -0.00208   -0.03088   -0.09678
 54 Pd   -0.03733   -0.02361    0.03354
 55 Pd    0.00237    0.03435   -0.07150
 56 Pd    0.05521    0.02075    0.11005
 57 Au   -0.01189   -0.01066    0.09961
 58 Pd   -0.04940    0.06085    0.07117
 59 Au   -0.02069    0.03988    0.01081
 60 Pd    0.00152   -0.00015    0.06083
 61 Pd   -0.00041   -0.00568    0.04534
 62 Pd   -0.01809   -0.00346    0.02494
 63 Au    0.00084   -0.00219    0.11600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709994   -0.017206    9.960268    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.141114    2.446979    9.986670    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548689    0.001909    9.968246    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966203    2.435127   10.008323    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369317    3.283185   12.296970    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975617    0.828592   12.304433    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555039    3.294755   12.327018    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.123324    0.844835   12.314539    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525905    1.646444   14.648271    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.933210    4.106169   14.623497    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.339553    1.647777   14.639791    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.791499    4.125056   14.644972    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202730    4.915752   16.970225    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790841    2.461623   17.003023    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360775    4.910773   16.971832    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945802    2.469752   16.972589    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.566072    4.915434    9.913199    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957361    7.376484    9.971229    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.397058    4.921188   10.006030    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803034    7.360320    9.958850    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.239386    8.175339   12.309396    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796798    5.712370   12.308735    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.366308    8.164909   12.293882    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953768    5.714664   12.319995    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.379935    6.544573   14.647994    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.816810    9.009950   14.670755    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220486    6.559676   14.647046    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615088    9.004165   14.645023    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356785    0.016265   16.993894    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.605137    7.385872   16.939939    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544862    0.006604   16.950881    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796708    7.365702   16.945169    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371137   -0.004429   10.001677    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770453    2.465579   10.010184    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.856009   -0.021874    9.996538    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.273573    2.440681    9.894133    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698372    3.298969   12.327420    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.265638    0.831838   12.293020    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213032    3.285595   12.286194    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791981    0.826074   12.276483    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.235632    1.660519   14.640361    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.659702    4.118720   14.625662    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.730501    1.658165   14.655650    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127818    4.094444   14.632542    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.567710    4.892469   16.935695    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.136770    2.439127   16.941851    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.694658    4.894668   17.040964    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284987    2.452687   16.978302    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.189251    4.937997   10.001001    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629628    7.385776    9.978052    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.692285    4.935763    9.915107    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113865    7.396566   10.005302    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523901    8.175894   12.294247    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123799    5.735418   12.332852    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057712    8.183369   12.294364    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636981    5.720690   12.317783    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038273    6.533701   14.628238    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.449456    8.981043   14.633605    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539766    6.520818   14.630665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.978752    8.997460   14.663440    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716372    0.013420   16.978749    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.982744    7.348633   16.972750    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866472    0.017628   17.006346    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.132444    7.373123   17.076376    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:16:59  -186.436620  -2.38
iter:   2 22:19:26  -185.596170  -2.36  -2.19
iter:   3 22:21:40  -185.075734  -3.34  -2.49
iter:   4 22:23:56  -185.023975  -3.93  -2.66
iter:   5 22:26:10  -184.939084c -4.40  -2.72
iter:   6 22:28:20  -184.926641c -4.22  -3.05
iter:   7 22:30:35  -184.923582c -4.83  -3.24
iter:   8 22:33:07  -184.921905c -5.00  -3.35
iter:   9 22:35:28  -184.921854c -5.60  -3.46
iter:  10 22:37:45  -184.921865c -5.39  -3.51
iter:  11 22:40:03  -184.925764c -5.44  -3.60
iter:  12 22:42:25  -184.921115c -5.54  -3.39
iter:  13 22:44:46  -184.920688c -6.21  -3.86
iter:  14 22:47:04  -184.920294c -6.32  -3.94
iter:  15 22:49:15  -184.920364c -6.37  -4.02c
iter:  16 22:51:27  -184.920028c -6.54  -4.17c
iter:  17 22:53:42  -184.920087c -6.72  -4.21c
iter:  18 22:55:53  -184.919964c -7.02  -4.09c
iter:  19 22:58:11  -184.919957c -7.35  -4.35c
iter:  20 23:00:23  -184.919958c -7.38  -4.44c
iter:  21 23:02:34  -184.920037c -7.15  -4.53c
iter:  22 23:05:05  -184.920024c -7.80c -4.67c

Converged after 22 iterations.

Dipole moment: (-36.425367, 0.666466, 0.006664) |e|*Ang

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

Kinetic:       -329.838887
Potential:      +54.844309
External:        +0.000000
XC:             +96.413675
Entropy (-ST):   -3.543460
Local:           -4.567391
--------------------------
Free energy:   -186.691754
Extrapolated:  -184.920024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46270    1.46510
  0   478     -0.44175    1.37915
  0   479     -0.43159    1.33481
  0   480     -0.42318    1.29699

  1   477     -0.39391    1.15849
  1   478     -0.38626    1.12103
  1   479     -0.35509    0.96575
  1   480     -0.34817    0.93126


Fermi level: -0.36194

No gap

Forces in eV/Ang:
  0 Pd   -0.00674    0.01400   -0.01296
  1 Pd   -0.01333    0.00032   -0.01182
  2 Pd   -0.01456    0.00647   -0.01591
  3 Pd   -0.00535    0.01482   -0.00531
  4 Pd    0.01003    0.00298    0.00512
  5 Pd   -0.01133    0.00194    0.01012
  6 Pd   -0.05215   -0.02615   -0.01676
  7 Au   -0.01255    0.06503   -0.01865
  8 Pd    0.02281    0.01450   -0.02454
  9 Pd   -0.00215    0.02620   -0.00736
 10 Au   -0.01796   -0.04540    0.04856
 11 Au    0.03789    0.02610    0.00744
 12 Pd    0.00792   -0.00257    0.01938
 13 Pd    0.00045   -0.00556    0.03274
 14 Pd    0.01222   -0.00520    0.00735
 15 Pd    0.01851   -0.02110    0.01197
 16 Au   -0.00104   -0.00744   -0.06056
 17 Pd    0.01175    0.00747   -0.00291
 18 Pd   -0.01174    0.00141   -0.01205
 19 Pd   -0.01309    0.01227   -0.02322
 20 Au    0.03465   -0.02744   -0.01876
 21 Pd    0.00682   -0.00468    0.00819
 22 Au   -0.06380   -0.00562   -0.04189
 23 Pd   -0.01658    0.04987   -0.01549
 24 Pd   -0.04486   -0.01979    0.00390
 25 Pd   -0.01729    0.01233    0.02868
 26 Pd    0.02114   -0.01667   -0.03145
 27 Pd    0.01821    0.00033   -0.01007
 28 Pd    0.01092   -0.00537    0.01842
 29 Pd    0.01736   -0.00520    0.01411
 30 Pd   -0.00158   -0.00885    0.00317
 31 Pd   -0.00294    0.00770    0.00723
 32 Pd    0.01300    0.00675   -0.00536
 33 Pd    0.01639   -0.01043   -0.01979
 34 Pd    0.00512    0.01749    0.00349
 35 Au   -0.00768   -0.01716   -0.04354
 36 Pd   -0.00339   -0.04457   -0.03024
 37 Pd    0.01346    0.01806   -0.04666
 38 Pd    0.04109   -0.00873   -0.00341
 39 Pd    0.00321   -0.05848    0.00967
 40 Au    0.06147   -0.00282    0.01724
 41 Pd   -0.01265   -0.03753    0.00852
 42 Pd   -0.05699    0.01083   -0.03322
 43 Pd   -0.03210   -0.00698   -0.03918
 44 Pd   -0.02093    0.02194    0.03733
 45 Pd   -0.01245    0.01014    0.03934
 46 Au   -0.00342    0.00391    0.07011
 47 Pd   -0.00627   -0.00022    0.00487
 48 Pd    0.02463   -0.01479   -0.03970
 49 Pd    0.00005   -0.00749   -0.03465
 50 Au   -0.00343   -0.00808   -0.07304
 51 Pd    0.00709   -0.01651   -0.02415
 52 Pd    0.00630    0.01753    0.02498
 53 Pd   -0.00932    0.00192   -0.00573
 54 Pd    0.02019   -0.01149    0.06250
 55 Pd    0.02285    0.03965    0.00635
 56 Pd    0.02396    0.01209    0.01329
 57 Au   -0.01247   -0.01065    0.04211
 58 Pd    0.00248    0.01066    0.00972
 59 Au    0.00494    0.02840    0.03465
 60 Pd   -0.01126   -0.02169    0.00513
 61 Pd   -0.01245    0.02227    0.01110
 62 Pd    0.00241   -0.01462    0.01497
 63 Au    0.00509    0.01490    0.06454

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711586   -0.018066    9.953528    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.140890    2.448486    9.983778    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547100    0.001677    9.962713    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965531    2.434423   10.007841    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370524    3.284360   12.298886    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973989    0.827992   12.304999    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550115    3.296263   12.321495    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121251    0.847787   12.311364    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527234    1.648634   14.646194    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.933248    4.108587   14.621829    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.340862    1.644637   14.647937    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.794937    4.124955   14.648851    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202400    4.914624   16.976034    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789375    2.461544   17.012192    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360379    4.907845   16.977051    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947060    2.469178   16.978885    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.567360    4.914852    9.894191    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958275    7.376590    9.964446    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.396927    4.923198   10.004279    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.802947    7.361826    9.949847    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.239831    8.173972   12.304778    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797907    5.711880   12.309624    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.362458    8.165252   12.287761    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949916    5.717786   12.314095    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375178    6.542629   14.649068    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815870    9.011409   14.672962    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222919    6.558014   14.644064    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.616657    9.004712   14.644321    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356788    0.017674   17.002005    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.606245    7.385891   16.940424    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546020    0.007416   16.954119    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795725    7.365089   16.947100    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370965   -0.004789    9.998635    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.769732    2.465741   10.007121    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.856172   -0.022378    9.993862    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.272827    2.438518    9.872725    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695759    3.297870   12.315932    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.267103    0.835069   12.283519    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219057    3.284311   12.280154    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792440    0.820868   12.278491    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.238695    1.660173   14.644269    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.661190    4.117848   14.630432    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.725794    1.660023   14.654494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122277    4.095169   14.632956    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.566261    4.892646   16.938707    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.137508    2.439135   16.947417    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.695158    4.894564   17.062220    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284247    2.452622   16.984038    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.191117    4.938901    9.995192    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628844    7.386661    9.968845    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.692098    4.935638    9.895451    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113491    7.394818   10.001620    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524728    8.176579   12.297961    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122911    5.732903   12.325813    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059900    8.180913   12.299045    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641530    5.722433   12.313376    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042106    6.532391   14.638231    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.448954    8.978631   14.645150    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537192    6.523304   14.636993    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.977993    9.001040   14.670218    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716687    0.012883   16.986013    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.983379    7.348318   16.978490    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865529    0.017510   17.014076    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.133864    7.374230   17.100705    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:08:21  -185.578190  -2.76
iter:   2 23:10:34  -185.415844  -2.71  -2.37
iter:   3 23:12:43  -185.533465c -3.34  -2.56
iter:   4 23:14:53  -184.950107  -3.85  -2.40
iter:   5 23:17:03  -184.939859  -4.77  -3.07
iter:   6 23:19:13  -184.934148c -4.61  -3.24
iter:   7 23:21:19  -184.932388c -5.05  -3.42
iter:   8 23:23:24  -184.931737c -5.47  -3.56
iter:   9 23:25:39  -184.931924c -6.04  -3.64
iter:  10 23:27:49  -184.934979c -5.70  -3.66
iter:  11 23:29:59  -184.931358c -5.73  -3.46
iter:  12 23:32:11  -184.931278c -6.11  -3.81
iter:  13 23:34:22  -184.931214c -6.48  -3.96
iter:  14 23:36:35  -184.931054c -6.67  -4.00
iter:  15 23:38:47  -184.931110c -6.53  -4.10c
iter:  16 23:40:55  -184.931221c -6.56  -4.14c
iter:  17 23:43:03  -184.930833c -6.91  -3.99
iter:  18 23:45:11  -184.930804c -7.12  -4.33c
iter:  19 23:47:18  -184.930783c -7.52c -4.45c

Converged after 19 iterations.

Dipole moment: (-36.659762, 0.749594, 0.006500) |e|*Ang

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

Kinetic:       -336.435777
Potential:      +60.417134
External:        +0.000000
XC:             +97.441784
Entropy (-ST):   -3.539031
Local:           -4.584409
--------------------------
Free energy:   -186.700298
Extrapolated:  -184.930783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46660    1.46422
  0   478     -0.44545    1.37730
  0   479     -0.43612    1.33662
  0   480     -0.42737    1.29728

  1   477     -0.39747    1.15574
  1   478     -0.38904    1.11435
  1   479     -0.35819    0.96066
  1   480     -0.35199    0.92972


Fermi level: -0.36607

No gap

Forces in eV/Ang:
  0 Pd   -0.01576    0.02280   -0.01631
  1 Pd   -0.01365   -0.00302   -0.02828
  2 Pd   -0.00034    0.01299   -0.00626
  3 Pd    0.00801    0.02010   -0.00132
  4 Pd    0.00981   -0.01521    0.01332
  5 Pd    0.00875    0.01348    0.01277
  6 Pd   -0.01883   -0.00478    0.00219
  7 Au    0.00154    0.02328    0.00947
  8 Pd    0.00018    0.02133   -0.00739
  9 Pd   -0.01749    0.00738   -0.00707
 10 Au   -0.01380   -0.00674   -0.00266
 11 Au    0.01953    0.01256   -0.01597
 12 Pd    0.01425    0.01449    0.00837
 13 Pd    0.01484   -0.00398    0.02196
 14 Pd    0.01089    0.01309   -0.00748
 15 Pd   -0.00287   -0.01253   -0.00548
 16 Au   -0.00267   -0.00363   -0.00882
 17 Pd   -0.00647    0.00721    0.00261
 18 Pd   -0.00358   -0.01508   -0.00308
 19 Pd   -0.01271   -0.00179   -0.00250
 20 Au    0.01626   -0.01233   -0.00264
 21 Pd    0.00284   -0.00697   -0.00231
 22 Au   -0.03131   -0.00045    0.01355
 23 Pd   -0.02403    0.02253   -0.00261
 24 Pd   -0.02386   -0.00002   -0.01025
 25 Pd   -0.01495    0.00458    0.00068
 26 Pd    0.01048    0.00097   -0.01745
 27 Pd   -0.01085   -0.01296   -0.00589
 28 Pd    0.00351   -0.02470    0.02472
 29 Pd    0.00861   -0.00711    0.01160
 30 Pd   -0.01104   -0.01410   -0.01336
 31 Pd    0.00844    0.00575   -0.00630
 32 Pd    0.01488    0.00704    0.01378
 33 Pd    0.01439   -0.01442    0.00055
 34 Pd   -0.00700    0.01296    0.00889
 35 Au   -0.01323   -0.00682    0.00335
 36 Pd   -0.01139   -0.01556   -0.00822
 37 Pd   -0.00878    0.00765   -0.01543
 38 Pd    0.01259   -0.00717    0.01320
 39 Pd   -0.00240   -0.03036    0.01870
 40 Au    0.02519    0.00347   -0.01635
 41 Pd    0.00319   -0.01654   -0.00527
 42 Pd   -0.00667    0.00720   -0.02443
 43 Pd   -0.01247   -0.01035   -0.03269
 44 Pd   -0.01654    0.01716    0.01949
 45 Pd   -0.01673    0.00698    0.00314
 46 Au   -0.00591    0.00303    0.00355
 47 Pd    0.00539    0.00119   -0.00176
 48 Pd    0.01208   -0.02273   -0.01780
 49 Pd    0.01557   -0.00618   -0.00512
 50 Au   -0.00534   -0.00637   -0.01851
 51 Pd    0.01226   -0.00400    0.00043
 52 Pd   -0.01102    0.01950    0.01901
 53 Pd   -0.00364    0.00762    0.00875
 54 Pd    0.01999   -0.00454    0.04060
 55 Pd    0.02587    0.02198    0.01140
 56 Pd    0.01937   -0.00560   -0.00050
 57 Au   -0.00209   -0.01031    0.01942
 58 Pd   -0.00006   -0.00999   -0.00870
 59 Au    0.02715    0.00270   -0.01293
 60 Pd   -0.00079   -0.01554   -0.00704
 61 Pd   -0.01268    0.01677    0.00629
 62 Pd    0.00978   -0.01066    0.02211
 63 Au   -0.00199    0.00544    0.01272

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.372    38.372   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    179.570   179.570   1.0% |
Hamiltonian:                                21.457     0.098   0.0% |
 Atomic:                                     3.107     1.726   0.0% |
  XC Correction:                             1.382     1.382   0.0% |
 Calculate atomic Hamiltonians:             13.516    13.516   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 4.680     4.680   0.0% |
LCAO initialization:                       238.698     0.400   0.0% |
 LCAO eigensolver:                           9.943     0.005   0.0% |
  Calculate projections:                     0.147     0.147   0.0% |
  DenseAtomicCorrection:                     0.147     0.147   0.0% |
  Distribute overlap matrix:                 0.136     0.136   0.0% |
  Orbital Layouts:                           1.620     1.620   0.0% |
  Potential matrix:                          7.782     7.782   0.0% |
  Sum over cells:                            0.105     0.105   0.0% |
 LCAO to grid:                             226.023   226.023   1.3% ||
 Set positions (LCAO WFS):                   2.333     0.552   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.312     1.312   0.0% |
  ST tci:                                    0.380     0.380   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                0.709     0.709   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               17054.097   775.012   4.4% |-|
 Davidson:                               14549.404  2991.432  17.0% |------|
  Apply H:                                1161.445  1140.727   6.5% |--|
   HMM T:                                   20.718    20.718   0.1% |
  Subspace diag:                          2284.489     0.034   0.0% |
   calc_h_matrix:                         1560.921   441.026   2.5% ||
    Apply H:                              1119.895  1097.859   6.2% |-|
     HMM T:                                 22.036    22.036   0.1% |
   diagonalize:                             53.418    53.418   0.3% |
   rotate_psi:                             670.116   670.116   3.8% |-|
  calc. matrices:                         5089.505  2794.768  15.9% |-----|
   Apply H:                               2294.737  2253.018  12.8% |----|
    HMM T:                                  41.718    41.718   0.2% |
  diagonalize:                            1700.099  1700.099   9.7% |---|
  rotate_psi:                             1322.433  1322.433   7.5% |--|
 Density:                                 1087.572     0.007   0.0% |
  Atomic density matrices:                   6.164     6.164   0.0% |
  Mix:                                     414.339   414.339   2.4% ||
  Multipole moments:                         0.147     0.147   0.0% |
  Pseudo density:                          666.916   666.910   3.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              590.618     2.367   0.0% |
  Atomic:                                  137.884   103.194   0.6% |
   XC Correction:                           34.690    34.690   0.2% |
  Calculate atomic Hamiltonians:           334.021   334.021   1.9% ||
  Communicate:                               0.532     0.532   0.0% |
  Poisson:                                   1.207     1.207   0.0% |
  XC 3D grid:                              114.606   114.606   0.7% |
 Orthonormalize:                            51.491     0.003   0.0% |
  calc_s_matrix:                             8.950     8.950   0.1% |
  inverse-cholesky:                          0.676     0.676   0.0% |
  projections:                              28.092    28.092   0.2% |
  rotate_psi_s:                             13.771    13.771   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      74.006    74.006   0.4% |
-------------------------------------------------------------------
Total:                                             17606.952 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 23:47:53 2023
