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

User:   lacmarco@node054.cluster
Date:   Mon Mar 27 13:12:46 2023
Arch:   x86_64
Pid:    88801
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: 251.79 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               
                 Pd     Pd    PAu    PAu    Pd     Pd       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Pd    AAu    APd    Au     Pd                 
                          Pd     Pd     Pd     Au           
               Pd    PPd    PPd    PAu    Pd                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PAu    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       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 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 Au    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 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 Au    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 Au    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 Au     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 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 13:20:27  -238.406123
iter:   2 13:23:09  -222.885808  -1.32  -1.20
iter:   3 13:25:43  -240.223539  -1.30  -1.26
iter:   4 13:28:11  -209.451493  -1.15  -1.24
iter:   5 13:30:54  -199.270257  -0.81  -1.39
iter:   6 13:33:35  -191.511484  -1.84  -1.71
iter:   7 13:36:18  -187.752403  -2.19  -1.78
iter:   8 13:39:00  -185.953299  -2.25  -1.84
iter:   9 13:41:46  -184.975441  -2.06  -1.94
iter:  10 13:44:33  -185.783371  -2.74  -2.09
iter:  11 13:47:16  -184.948631  -3.00  -2.09
iter:  12 13:49:59  -184.661394  -3.36  -2.19
iter:  13 13:52:42  -184.456520  -3.11  -2.27
iter:  14 13:55:24  -184.338471c -3.26  -2.43
iter:  15 13:58:05  -184.288451c -3.65  -2.53
iter:  16 14:00:48  -184.325240c -3.89  -2.64
iter:  17 14:03:28  -184.320990c -3.84  -2.64
iter:  18 14:06:08  -184.227291c -3.88  -2.64
iter:  19 14:08:50  -184.203781c -4.15  -2.90
iter:  20 14:11:34  -184.200217c -4.79  -3.05
iter:  21 14:14:13  -184.197849c -4.93  -3.11
iter:  22 14:16:57  -184.212935c -4.68  -3.18
iter:  23 14:19:39  -184.204951c -4.76  -3.11
iter:  24 14:22:20  -184.195573c -5.04  -3.13
iter:  25 14:25:08  -184.194845c -5.61  -3.34
iter:  26 14:27:56  -184.195061c -5.91  -3.40
iter:  27 14:30:39  -184.194928c -5.76  -3.46
iter:  28 14:33:24  -184.196460c -5.64  -3.57
iter:  29 14:36:08  -184.196369c -5.64  -3.62
iter:  30 14:38:54  -184.195112c -6.00  -3.48
iter:  31 14:41:36  -184.194778c -6.34  -3.78
iter:  32 14:44:23  -184.194793c -6.22  -3.88
iter:  33 14:47:09  -184.194615c -6.48  -3.98
iter:  34 14:49:56  -184.194585c -6.93  -4.07c
iter:  35 14:53:06  -184.194182c -6.65  -4.12c
iter:  36 14:55:50  -184.194729c -6.69  -3.99
iter:  37 14:58:36  -184.194170c -6.83  -4.15c
iter:  38 15:01:26  -184.194096c -7.44c -4.37c

Converged after 38 iterations.

Dipole moment: (-27.843354, -2.559480, -0.022530) |e|*Ang

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

Kinetic:       -303.962327
Potential:      +37.134384
External:        +0.000000
XC:             +88.600323
Entropy (-ST):   -3.450813
Local:           -4.241069
--------------------------
Free energy:   -185.919502
Extrapolated:  -184.194096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.41975    1.39133
  0   476     -0.41348    1.36446
  0   477     -0.39450    1.27947
  0   478     -0.36329    1.13029

  1   475     -0.36721    1.14952
  1   476     -0.34035    1.01636
  1   477     -0.33659    0.99756
  1   478     -0.31931    0.91137


Fermi level: -0.33708

No gap

Forces in eV/Ang:
  0 Pd    0.00647   -0.00419    0.09366
  1 Pd   -0.11046   -0.04685   -0.03745
  2 Pd   -0.09649   -0.06103   -0.06687
  3 Pd   -0.07203    0.04761   -0.20624
  4 Pd    0.05026    0.30203   -0.11937
  5 Au   -0.25948   -0.02525   -0.01195
  6 Au   -0.11051    0.06282   -0.41841
  7 Pd   -0.27563   -0.18832    0.02177
  8 Pd    0.02490   -0.30023   -0.06541
  9 Au   -0.00173    0.01406   -0.01692
 10 Pd   -0.13525   -0.23460    0.24822
 11 Au    0.11523    0.00798   -0.46995
 12 Au    0.44120   -0.09100    0.67639
 13 Pd   -0.05581   -0.27258    0.21165
 14 Au   -0.30980   -0.02738    0.84526
 15 Pd    0.11952   -0.09989    0.13765
 16 Pd    0.00312    0.10585   -0.02263
 17 Pd   -0.00507    0.02181    0.11411
 18 Pd   -0.04455    0.13077    0.07852
 19 Pd    0.01155    0.02722    0.11817
 20 Pd   -0.27607   -0.15890    0.05501
 21 Pd    0.01845    0.12455   -0.08001
 22 Pd   -0.00625    0.01043    0.03277
 23 Pd    0.08896    0.27290   -0.13883
 24 Pd   -0.15012    0.37236   -0.40943
 25 Pd   -0.13692    0.01944   -0.40094
 26 Pd    0.23425    0.18556   -0.43178
 27 Pd    0.04128   -0.09945    0.08297
 28 Pd    0.10998   -0.00301   -0.10875
 29 Pd    0.26783   -0.02012   -0.04983
 30 Au    0.19584   -0.00094    0.45227
 31 Au   -0.10766    0.19266    0.49420
 32 Pd   -0.06809   -0.12547   -0.32722
 33 Au    0.01784    0.14607   -0.63985
 34 Pd    0.18011   -0.15728   -0.08065
 35 Pd    0.16339   -0.01395    0.05154
 36 Pd   -0.23244   -0.03814   -0.13767
 37 Pd    0.28577   -0.05307   -0.08997
 38 Pd    0.28819    0.26474   -0.11589
 39 Au    0.23131   -0.06210    0.00439
 40 Au    0.23306   -0.17752    0.18690
 41 Pd    0.19074    0.12140   -0.22021
 42 Pd   -0.08010   -0.21468   -0.24273
 43 Au   -0.37227    0.25242   -0.01019
 44 Pd   -0.05842    0.21098    0.21049
 45 Au   -0.13689    0.02419    0.64167
 46 Pd   -0.04146    0.13361    0.07544
 47 Pd    0.01283   -0.06951    0.09376
 48 Pd    0.07611    0.13779    0.08421
 49 Pd   -0.08953   -0.06547   -0.04994
 50 Pd   -0.03294   -0.01137    0.08507
 51 Pd    0.08874   -0.04040   -0.05905
 52 Pd    0.28308   -0.19738    0.05370
 53 Pd   -0.01913    0.10215   -0.12224
 54 Au   -0.01030   -0.40597   -0.01667
 55 Pd   -0.08454   -0.11129    0.02691
 56 Pd   -0.06447    0.07575    0.05717
 57 Pd    0.01033   -0.21588    0.26921
 58 Pd   -0.00454    0.34070   -0.05760
 59 Pd    0.06510   -0.14497   -0.08643
 60 Pd   -0.24639   -0.02722   -0.02101
 61 Pd   -0.19633    0.13531   -0.06240
 62 Pd    0.02908   -0.07884    0.00321
 63 Pd   -0.00387    0.00116   -0.12268

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702919   -0.000419   10.009366    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109991    2.452687    9.996255    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530151   -0.006103    9.993313    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951362    2.462133    9.979376    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382355    3.306699   12.304895    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.932617    0.816599   12.315637    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.528750    3.282778   12.274992    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.093474    0.800292   12.319010    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542291    1.608225   14.627124    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958392    4.097026   14.631973    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363804    1.614788   14.658487    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.807617    4.096418   14.586671    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.258978    4.905645   17.018137    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790513    2.430114   16.971663    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.346350    4.912006   17.035023    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970517    2.447383   16.964263    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540113    4.925329    9.997737    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958058    7.374297   10.011411    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372874    4.927821   10.007852    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797248    7.374838   10.011817    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.187251    8.175350   12.322334    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797938    5.746323   12.308832    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376705    8.192283   12.320109    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967461    5.761158   12.302950    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362317    6.590229   14.592722    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782402    9.012308   14.593571    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.238283    6.571548   14.590487    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.637751    9.000419   14.641962    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.388327   -0.000301   16.939623    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.660405    7.370104   16.945515    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.559384   -0.000094   16.995725    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.785327    7.391383   16.999917    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370520   -0.012547    9.967278    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.797878    2.471979    9.936015    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.882754   -0.015728    9.991935    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299846    2.455977   10.005154    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.679028    3.272682   12.303065    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.312084    0.813817   12.307835    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.243677    3.302970   12.305243    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.819225    0.812914   12.317272    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.238165    1.620496   14.652356    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652697    4.107760   14.611644    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694262    1.616780   14.609393    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.083809    4.120862   14.632647    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533958    4.935842   16.971547    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.107347    2.459791   17.014665    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698126    4.928105   16.958041    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284790    2.450422   16.959874    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222469    4.928523   10.008421    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624669    7.365569    9.995006    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698978    4.913608   10.008507    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.129910    7.368076    9.994095    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.568109    8.171502   12.322202    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119123    5.744083   12.304609    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.051357    8.150643   12.315166    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625169    5.722739   12.319524    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045940    6.560568   14.639382    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472184    8.988776   14.660586    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539346    6.587062   14.627905    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965075    8.995867   14.625022    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.677633   -0.002722   16.948396    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938932    7.385647   16.944258    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867651   -0.007884   16.950819    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120649    7.372232   16.938230    ( 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 15:05:46  -202.294350  -1.31
iter:   2 15:08:45  -241.883722  -1.12  -1.71
iter:   3 15:11:43  -188.722860  -1.73  -1.47
iter:   4 15:14:43  -185.758074  -2.28  -2.11
iter:   5 15:17:44  -185.279103  -2.96  -2.28
iter:   6 15:20:43  -185.113846  -2.93  -2.34
iter:   7 15:23:47  -184.699672  -3.48  -2.35
iter:   8 15:26:49  -184.623507  -3.51  -2.61
iter:   9 15:29:47  -184.594894c -3.70  -2.77
iter:  10 15:32:43  -184.588422c -4.15  -2.92
iter:  11 15:35:56  -184.583655c -4.70  -3.01
iter:  12 15:38:59  -184.593926c -4.78  -3.06
iter:  13 15:42:01  -184.587091c -4.72  -3.05
iter:  14 15:44:49  -184.578204c -4.87  -3.06
iter:  15 15:47:48  -184.576271c -5.06  -3.27
iter:  16 15:50:47  -184.576233c -5.44  -3.36
iter:  17 15:53:44  -184.575544c -5.64  -3.41
iter:  18 15:56:38  -184.579309c -5.38  -3.45
iter:  19 15:59:38  -184.575528c -5.51  -3.39
iter:  20 16:02:35  -184.575347c -5.73  -3.49
iter:  21 16:05:20  -184.574802c -5.97  -3.66
iter:  22 16:08:09  -184.574818c -6.05  -3.74
iter:  23 16:11:22  -184.574481c -6.02  -3.82
iter:  24 16:14:08  -184.575291c -6.18  -3.90
iter:  25 16:16:51  -184.574477c -6.45  -3.88
iter:  26 16:19:35  -184.574745c -6.76  -3.96
iter:  27 16:22:24  -184.574730c -7.10  -4.06c
iter:  28 16:25:27  -184.574867c -6.95  -4.10c
iter:  29 16:28:11  -184.574833c -7.04  -4.17c
iter:  30 16:30:59  -184.575129c -7.27  -4.23c
iter:  31 16:33:48  -184.574811c -7.27  -4.19c
iter:  32 16:36:33  -184.575018c -7.40c -4.23c

Converged after 32 iterations.

Dipole moment: (-27.690212, -1.577058, -0.036776) |e|*Ang

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

Kinetic:       -320.225035
Potential:      +50.574847
External:        +0.000000
XC:             +91.022964
Entropy (-ST):   -3.459794
Local:           -4.217898
--------------------------
Free energy:   -186.304916
Extrapolated:  -184.575018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43018    1.40936
  0   476     -0.41426    1.34099
  0   477     -0.39937    1.27362
  0   478     -0.36998    1.13303

  1   475     -0.37256    1.14568
  1   476     -0.34951    1.03147
  1   477     -0.34574    1.01264
  1   478     -0.32718    0.92000


Fermi level: -0.34321

No gap

Forces in eV/Ang:
  0 Pd    0.02034   -0.04693    0.00488
  1 Pd   -0.07032   -0.05866   -0.06161
  2 Pd   -0.05866   -0.04133   -0.01654
  3 Pd    0.01072   -0.00938   -0.14569
  4 Pd    0.02976   -0.01926   -0.17090
  5 Au    0.07367   -0.08228   -0.10799
  6 Au   -0.10342    0.05789   -0.00450
  7 Pd   -0.05069   -0.00624   -0.07528
  8 Pd   -0.14872    0.00942    0.09552
  9 Au   -0.08577    0.05529    0.06605
 10 Pd    0.03580   -0.06614   -0.00421
 11 Au    0.05224    0.10194    0.24268
 12 Au   -0.06507   -0.00957    0.17143
 13 Pd    0.00035    0.00897    0.04178
 14 Au    0.08121    0.02393    0.26069
 15 Pd   -0.02396   -0.00624    0.07223
 16 Pd    0.00115    0.09247   -0.07988
 17 Pd    0.03481    0.03681    0.00871
 18 Pd   -0.01033    0.08841   -0.00712
 19 Pd   -0.02351    0.02871    0.04027
 20 Pd   -0.03514   -0.00395   -0.07029
 21 Pd   -0.00873    0.08185   -0.09588
 22 Pd   -0.01935    0.02261   -0.12356
 23 Pd   -0.00681    0.03084   -0.03363
 24 Pd    0.05687   -0.00947    0.05957
 25 Pd    0.02415   -0.01991    0.07215
 26 Pd   -0.02504    0.00807    0.08607
 27 Pd   -0.02715   -0.04472    0.01596
 28 Pd    0.07470   -0.04866    0.01859
 29 Pd    0.06141   -0.00243   -0.03223
 30 Au    0.00170   -0.01291    0.19761
 31 Au   -0.00511   -0.05360    0.09088
 32 Pd   -0.01108   -0.04209   -0.06164
 33 Au    0.02592   -0.00136   -0.27899
 34 Pd    0.06008   -0.04902   -0.01485
 35 Pd    0.02370   -0.03073   -0.02509
 36 Pd    0.01992   -0.01678   -0.06242
 37 Pd   -0.00441   -0.04352   -0.06015
 38 Pd    0.04093   -0.05386   -0.16763
 39 Au    0.00836    0.01287   -0.08409
 40 Au    0.00649   -0.01232    0.00751
 41 Pd   -0.06625    0.03471    0.04646
 42 Pd    0.10058   -0.00209    0.01778
 43 Au    0.09133   -0.06275    0.02912
 44 Pd   -0.08136    0.06400    0.02952
 45 Au   -0.01677    0.01696    0.21424
 46 Pd    0.04603    0.04090    0.08476
 47 Pd    0.03373   -0.01926    0.02443
 48 Pd    0.02116    0.07450    0.00954
 49 Pd   -0.05155   -0.01873   -0.01275
 50 Pd   -0.01135    0.01586    0.05144
 51 Pd    0.04812    0.00893   -0.05380
 52 Pd    0.05560    0.01927    0.00681
 53 Pd    0.03128   -0.03642   -0.03712
 54 Au   -0.02012    0.05503   -0.05909
 55 Pd    0.00551   -0.01372   -0.05218
 56 Pd   -0.01206    0.04501    0.01040
 57 Pd    0.00366   -0.04015   -0.00960
 58 Pd   -0.02391   -0.00608   -0.04018
 59 Pd   -0.00348   -0.00092   -0.05418
 60 Pd   -0.06191    0.00758   -0.09005
 61 Pd   -0.06826    0.03562   -0.05497
 62 Pd    0.01499   -0.06354    0.05087
 63 Pd   -0.00074   -0.02226   -0.00201

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705288   -0.005749   10.011106    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100677    2.445495    9.988850    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522327   -0.011527    9.990602    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951651    2.461685    9.960368    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386342    3.308377   12.284158    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.937598    0.807024   12.303341    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.515713    3.290087   12.269161    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.084266    0.797194   12.310822    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525884    1.605463   14.637032    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.948725    4.103423   14.639185    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366109    1.604365   14.661173    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.814958    4.107983   14.607979    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.257276    4.903410   17.046023    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789842    2.427653   16.979054    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.351539    4.914348   17.075096    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969344    2.445410   16.974137    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540281    4.937075    9.988466    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961908    7.378713   10.013842    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371145    4.939427   10.008051    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794751    7.378413   10.017849    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.179786    8.172884   12.315130    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797192    5.757113   12.297031    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374449    8.194958   12.306632    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967827    5.768099   12.297400    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366802    6.593903   14.594209    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783375    9.010316   14.596581    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.238449    6.574818   14.594670    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635223    8.994125   14.644813    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398126   -0.005812   16.940329    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.670720    7.369575   16.941256    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.562068   -0.001557   17.023702    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.783382    7.387807   17.016427    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368407   -0.018877    9.956182    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.801020    2.473686    9.896499    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.891802   -0.023242    9.989239    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304591    2.452343   10.002989    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.678310    3.270309   12.294294    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.315225    0.808248   12.299926    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.251947    3.300283   12.284918    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.823109    0.813572   12.307871    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.241861    1.616851   14.655579    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647675    4.113209   14.614066    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704552    1.613813   14.608302    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.089342    4.117019   14.635791    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524065    4.945724   16.977546    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.103719    2.462006   17.046923    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702774    4.934405   16.968532    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288746    2.447372   16.963814    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225817    4.938654   10.010566    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.617734    7.362630    9.992937    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697283    4.915246   10.015374    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136451    7.368567    9.987293    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.577964    8.171156   12.323651    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122397    5.741288   12.298879    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.048963    8.151665   12.308310    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624713    5.719780   12.313998    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043763    6.566593   14.641280    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472727    8.981514   14.662933    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536600    6.590716   14.622654    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965511    8.993918   14.617829    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.667535   -0.002216   16.938003    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.928758    7.391375   16.937282    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869706   -0.016033   16.956581    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120516    7.369743   16.936443    ( 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 16:40:57  -187.910581  -2.14
iter:   2 16:44:06  -199.439753  -1.83  -2.08
iter:   3 16:46:50  -185.809565  -2.28  -1.79
iter:   4 16:49:31  -184.815129  -3.08  -2.37
iter:   5 16:52:10  -184.697170  -3.61  -2.72
iter:   6 16:55:26  -184.659298c -4.03  -2.84
iter:   7 16:58:12  -184.647920c -4.48  -3.00
iter:   8 17:01:01  -184.639472c -4.45  -3.10
iter:   9 17:03:49  -184.638410c -4.67  -3.25
iter:  10 17:06:36  -184.640927c -5.05  -3.32
iter:  11 17:09:21  -184.635876c -5.39  -3.25
iter:  12 17:12:07  -184.634537c -5.73  -3.45
iter:  13 17:15:00  -184.633794c -5.36  -3.53
iter:  14 17:17:51  -184.633718c -5.77  -3.68
iter:  15 17:20:43  -184.633511c -6.21  -3.71
iter:  16 17:23:39  -184.633375c -6.22  -3.79
iter:  17 17:26:34  -184.635097c -5.98  -3.70
iter:  18 17:29:20  -184.633223c -6.12  -3.73
iter:  19 17:32:18  -184.633073c -6.39  -4.02c
iter:  20 17:35:10  -184.633078c -6.79  -4.13c
iter:  21 17:37:57  -184.633102c -7.00  -4.16c
iter:  22 17:40:47  -184.633058c -7.10  -4.28c
iter:  23 17:43:35  -184.633614c -6.75  -4.28c
iter:  24 17:46:27  -184.633201c -7.19  -4.18c
iter:  25 17:49:16  -184.633224c -7.66c -4.50c

Converged after 25 iterations.

Dipole moment: (-25.653960, -0.022827, -0.044213) |e|*Ang

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

Kinetic:       -325.814576
Potential:      +55.150127
External:        +0.000000
XC:             +92.079673
Entropy (-ST):   -3.463026
Local:           -4.316935
--------------------------
Free energy:   -186.364738
Extrapolated:  -184.633224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43520    1.41204
  0   476     -0.41692    1.33339
  0   477     -0.40291    1.26974
  0   478     -0.37339    1.12830

  1   475     -0.37734    1.14764
  1   476     -0.35375    1.03079
  1   477     -0.35062    1.01516
  1   478     -0.33155    0.91996


Fermi level: -0.34759

No gap

Forces in eV/Ang:
  0 Pd    0.00587   -0.02534   -0.09054
  1 Pd    0.00156   -0.02036   -0.07621
  2 Pd   -0.01492   -0.00742   -0.04390
  3 Pd   -0.01701   -0.00005   -0.06772
  4 Pd    0.02513   -0.03189   -0.02682
  5 Au   -0.00910    0.05852   -0.01689
  6 Au    0.05929   -0.06237   -0.00759
  7 Pd    0.06957    0.02815   -0.01950
  8 Pd   -0.02339    0.01159    0.05673
  9 Au    0.08490   -0.01016    0.04571
 10 Pd   -0.00036    0.04885   -0.06420
 11 Au   -0.06284    0.01235    0.07996
 12 Au   -0.02476    0.00221    0.11571
 13 Pd    0.01048    0.01814    0.02407
 14 Au   -0.00183    0.00384    0.12705
 15 Pd   -0.02447    0.02595    0.02455
 16 Pd    0.00288    0.02372   -0.07888
 17 Pd    0.01430    0.02142   -0.07109
 18 Pd   -0.00030    0.02821   -0.06133
 19 Pd   -0.01521    0.02003   -0.07364
 20 Pd    0.02917    0.03122   -0.00342
 21 Pd   -0.00997   -0.04109    0.04485
 22 Pd    0.00495    0.00502   -0.00690
 23 Pd   -0.00431   -0.05745    0.03073
 24 Pd    0.04605   -0.06914    0.09830
 25 Pd    0.04577   -0.03328    0.10218
 26 Pd   -0.04616   -0.01697    0.11200
 27 Pd   -0.06060    0.04275   -0.00267
 28 Pd    0.03202   -0.02397    0.04520
 29 Pd   -0.02221   -0.00706    0.02228
 30 Au   -0.01706   -0.01928    0.10414
 31 Au    0.00767   -0.01775    0.04469
 32 Pd    0.01723   -0.01740   -0.04721
 33 Au    0.01759   -0.01919   -0.16662
 34 Pd   -0.00032   -0.00377   -0.03416
 35 Pd   -0.01827   -0.03201   -0.08117
 36 Pd    0.02052   -0.00803    0.03479
 37 Pd   -0.05929    0.00897    0.00290
 38 Pd   -0.08911   -0.06443   -0.03467
 39 Au   -0.00401    0.04140   -0.08530
 40 Au   -0.01782    0.03733   -0.04124
 41 Pd   -0.02146   -0.00257    0.06592
 42 Pd    0.03584    0.06075    0.03938
 43 Au   -0.01051   -0.04508    0.06054
 44 Pd   -0.00350    0.01354    0.02788
 45 Au    0.00897    0.00863    0.12732
 46 Pd    0.00964   -0.00726    0.04760
 47 Pd    0.00955    0.01093    0.00770
 48 Pd   -0.01192    0.01721   -0.05560
 49 Pd   -0.00831    0.01290   -0.03721
 50 Pd    0.01331    0.01576   -0.01001
 51 Pd    0.01227    0.02684   -0.03076
 52 Pd   -0.06291    0.04106   -0.01269
 53 Pd   -0.00191    0.02050    0.00708
 54 Au    0.02912    0.03235   -0.04343
 55 Pd    0.01876    0.02447    0.02494
 56 Pd    0.01511   -0.04492   -0.04985
 57 Pd    0.00763    0.02664   -0.08143
 58 Pd   -0.01135   -0.06085   -0.03706
 59 Pd    0.00326    0.02092   -0.05029
 60 Pd    0.01124   -0.00594   -0.04987
 61 Pd   -0.00073   -0.02434   -0.02770
 62 Pd   -0.00307   -0.01083    0.04986
 63 Pd    0.00366   -0.01451    0.04667

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707233   -0.011715   10.000146    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.095890    2.439086    9.974799    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516076   -0.015429    9.982972    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949053    2.461744    9.941062    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391918    3.306578   12.270113    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.937183    0.810360   12.295220    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.517039    3.285385   12.262969    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.087823    0.798480   12.304464    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.515170    1.604004   14.649008    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.955743    4.105115   14.648681    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366352    1.604772   14.655135    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.810511    4.115120   14.626098    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.255674    4.902136   17.078745    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790630    2.427386   16.987017    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.351918    4.915808   17.116044    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966159    2.447438   16.982897    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540771    4.946413    9.973264    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965626    7.383821   10.005970    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370038    4.949455   10.000255    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791581    7.382969   10.011338    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.178657    8.175055   12.311614    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795592    5.757294   12.297148    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374030    8.196954   12.299577    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967929    5.765116   12.298179    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374294    6.588379   14.605902    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789263    9.004968   14.609563    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.233607    6.575117   14.609357    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626034    8.996420   14.646265    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.407707   -0.011669   16.946179    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.674079    7.368249   16.942007    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.562140   -0.004871   17.053589    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.782890    7.384838   17.033103    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369368   -0.024935    9.942667    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804987    2.472721    9.851620    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.897039   -0.028185    9.982861    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.305275    2.446206    9.991230    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.679415    3.267885   12.294124    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.310288    0.806555   12.296097    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.245366    3.291798   12.270017    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.825725    0.819152   12.291892    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.242520    1.619194   14.652562    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643514    4.116113   14.622890    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713779    1.619444   14.611740    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.088337    4.110553   14.645441    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518621    4.953415   16.985369    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.102447    2.464358   17.083068    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706020    4.937141   16.980355    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291971    2.447028   16.967250    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.226204    4.946537   10.004493    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612838    7.362629    9.986615    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698109    4.918091   10.017720    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.141696    7.372213    9.979583    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.575659    8.175435   12.322915    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123558    5.743363   12.296450    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.051746    8.154186   12.299095    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626561    5.721078   12.314962    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044426    6.563740   14.635718    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474079    8.980486   14.654515    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533745    6.586124   14.614820    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966538    8.995010   14.607119    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.662909   -0.002946   16.926234    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.922758    7.391529   16.929887    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870420   -0.021777   16.966079    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120930    7.366610   16.941244    ( 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 17:53:32  -186.375724  -2.31
iter:   2 17:56:26  -189.734178  -2.20  -2.18
iter:   3 17:59:16  -186.170511  -2.50  -2.01
iter:   4 18:02:09  -184.744331  -3.46  -2.27
iter:   5 18:05:03  -184.701059  -4.06  -2.87
iter:   6 18:07:49  -184.690727c -4.27  -2.98
iter:   7 18:10:30  -184.681225c -4.70  -3.04
iter:   8 18:13:08  -184.674099c -4.49  -3.19
iter:   9 18:15:51  -184.673927c -5.09  -3.37
iter:  10 18:18:38  -184.673458c -5.45  -3.42
iter:  11 18:21:20  -184.672310c -5.54  -3.42
iter:  12 18:24:01  -184.671523c -5.63  -3.60
iter:  13 18:27:13  -184.671240c -5.72  -3.75
iter:  14 18:30:13  -184.671125c -6.20  -3.86
iter:  15 18:33:06  -184.670897c -6.41  -3.98
iter:  16 18:35:51  -184.670630c -6.25  -4.05c
iter:  17 18:38:38  -184.670490c -6.42  -3.84
iter:  18 18:41:29  -184.670376c -6.90  -4.27c
iter:  19 18:44:18  -184.670374c -7.19  -4.32c
iter:  20 18:47:07  -184.670470c -6.96  -4.40c
iter:  21 18:49:55  -184.670481c -7.38  -4.58c
iter:  22 18:52:44  -184.670407c -7.64c -4.64c

Converged after 22 iterations.

Dipole moment: (-23.770527, 2.167890, -0.049442) |e|*Ang

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

Kinetic:       -334.512504
Potential:      +62.342367
External:        +0.000000
XC:             +93.585231
Entropy (-ST):   -3.457428
Local:           -4.356787
--------------------------
Free energy:   -186.399121
Extrapolated:  -184.670407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44068    1.41366
  0   476     -0.42062    1.32724
  0   477     -0.40660    1.26329
  0   478     -0.37767    1.12430

  1   475     -0.38204    1.14575
  1   476     -0.35878    1.03053
  1   477     -0.35508    1.01202
  1   478     -0.33653    0.91945


Fermi level: -0.35268

No gap

Forces in eV/Ang:
  0 Pd   -0.01121    0.01532   -0.06941
  1 Pd    0.03314    0.02251   -0.03050
  2 Pd    0.03126    0.02144   -0.03745
  3 Pd   -0.00157    0.00544   -0.01489
  4 Pd    0.01203   -0.01654    0.00399
  5 Au    0.00389    0.04602    0.00427
  6 Au    0.06314   -0.00527    0.00055
  7 Pd    0.03132    0.00486    0.02565
  8 Pd    0.06682    0.02438    0.04827
  9 Au    0.03746   -0.04337    0.02149
 10 Pd   -0.01377    0.04897   -0.03021
 11 Au   -0.01803   -0.05148    0.00301
 12 Au    0.00162   -0.00528    0.05334
 13 Pd    0.00299    0.00808   -0.00958
 14 Au   -0.03562   -0.01578    0.04905
 15 Pd   -0.00301    0.00855   -0.00933
 16 Pd    0.00510   -0.03249   -0.00925
 17 Pd   -0.01083   -0.00923   -0.04370
 18 Pd    0.00675   -0.02839   -0.04512
 19 Pd    0.00087   -0.00702   -0.06200
 20 Pd    0.03980    0.00728    0.03878
 21 Pd    0.01254   -0.05511    0.07433
 22 Pd    0.02259   -0.01801    0.06524
 23 Pd    0.00098   -0.05127    0.02028
 24 Pd   -0.01128   -0.02603    0.05865
 25 Pd    0.00722   -0.00633    0.03559
 26 Pd   -0.00555   -0.03629    0.05928
 27 Pd    0.00045    0.05575    0.00450
 28 Pd   -0.02219    0.01352   -0.00914
 29 Pd   -0.03744   -0.00462    0.02129
 30 Au    0.00384    0.00645    0.02607
 31 Au   -0.00061   -0.00099    0.03755
 32 Pd    0.00828    0.02461   -0.02611
 33 Au   -0.01754   -0.00498   -0.06110
 34 Pd   -0.02677    0.02372   -0.05030
 35 Pd   -0.01828   -0.00672   -0.04792
 36 Pd   -0.00443    0.00156    0.03489
 37 Pd    0.01366    0.03884    0.00193
 38 Pd   -0.07016    0.01701    0.03072
 39 Au   -0.05497    0.03411   -0.07143
 40 Au   -0.02749    0.03502   -0.00622
 41 Pd   -0.03688   -0.01201    0.04035
 42 Pd   -0.03393    0.02722    0.02395
 43 Au    0.02066   -0.02070    0.03501
 44 Pd    0.04390   -0.03271    0.00649
 45 Au    0.02365   -0.00742    0.05136
 46 Pd   -0.02588   -0.02203    0.01450
 47 Pd   -0.01502    0.01641   -0.00856
 48 Pd   -0.02322   -0.02858   -0.03051
 49 Pd    0.02028    0.02171   -0.02001
 50 Pd    0.01495   -0.00252   -0.01430
 51 Pd   -0.00613    0.01643   -0.01648
 52 Pd   -0.04628    0.00313   -0.04622
 53 Pd    0.01363   -0.02704    0.00755
 54 Au   -0.01177    0.04726   -0.00902
 55 Pd   -0.02870    0.00523    0.04737
 56 Pd    0.00147   -0.02128   -0.01778
 57 Pd   -0.01623    0.04922   -0.03555
 58 Pd    0.01322   -0.05578    0.00022
 59 Pd    0.00986    0.01143   -0.01192
 60 Pd    0.03992   -0.00848   -0.01221
 61 Pd    0.03911   -0.03606   -0.02249
 62 Pd   -0.00884    0.03357   -0.02724
 63 Pd   -0.00610    0.00481   -0.00181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706705   -0.012183    9.988984    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097122    2.439053    9.966038    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517106   -0.014658    9.975748    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948391    2.462365    9.930559    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395627    3.304321   12.262791    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.938874    0.814918   12.291162    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.522660    3.285439   12.260463    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.090612    0.798702   12.304605    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.517940    1.606373   14.660337    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.959894    4.101197   14.655257    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365147    1.608964   14.650424    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.808907    4.112490   14.635484    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.255041    4.900653   17.099183    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791048    2.427890   16.989110    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.348555    4.914569   17.140496    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.964785    2.448554   16.985801    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541594    4.946797    9.966654    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965874    7.384701    9.999047    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370307    4.950490    9.992633    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790439    7.383826   10.003113    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.182023    8.175928   12.314328    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796753    5.752518   12.304301    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376424    8.195599   12.303596    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968146    5.759237   12.299757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375454    6.584540   14.616629    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791718    9.002529   14.617838    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231840    6.571065   14.621442    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.623570    9.002866   14.647829    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.409051   -0.012397   16.946369    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.672176    7.367234   16.944001    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.563262   -0.005048   17.069872    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.782267    7.383185   17.045418    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370185   -0.024389    9.933792    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804215    2.472227    9.824824    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896672   -0.027802    9.974187    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304069    2.443166    9.981850    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.678938    3.267030   12.296685    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.311770    0.810073   12.293687    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.236529    3.291599   12.266189    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.819794    0.825043   12.276772    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.239810    1.623533   14.651830    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636470    4.116387   14.630752    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713646    1.623594   14.615455    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.092308    4.105459   14.652881    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521003    4.952955   16.989246    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.104509    2.464379   17.105010    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704359    4.936241   16.987244    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291578    2.448438   16.967740    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223963    4.946746    9.999647    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612893    7.364844    9.982144    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.699881    4.918740   10.017918    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143510    7.375295    9.974163    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.571285    8.176708   12.316917    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126411    5.739485   12.295613    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.050180    8.161373   12.294337    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623020    5.721366   12.320165    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044255    6.561726   14.632625    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472318    8.985165   14.648510    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534262    6.578505   14.611979    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.968157    8.996335   14.601599    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.664927   -0.004104   16.919673    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.924352    7.388079   16.923689    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869871   -0.020415   16.965789    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120170    7.366006   16.941602    ( 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 18:56:37  -185.302045  -2.69
iter:   2 18:59:28  -185.372380  -2.71  -2.40
iter:   3 19:02:17  -185.519195c -3.13  -2.45
iter:   4 19:05:01  -184.701852  -3.73  -2.36
iter:   5 19:07:51  -184.696877  -4.67  -3.12
iter:   6 19:10:40  -184.691201c -4.66  -3.22
iter:   7 19:13:32  -184.689252c -5.02  -3.36
iter:   8 19:16:20  -184.688553c -5.37  -3.49
iter:   9 19:19:08  -184.688980c -5.80  -3.58
iter:  10 19:21:59  -184.689351c -5.70  -3.61
iter:  11 19:24:50  -184.688112c -5.67  -3.49
iter:  12 19:27:38  -184.687741c -6.14  -3.81
iter:  13 19:30:25  -184.687649c -6.49  -3.92
iter:  14 19:33:14  -184.687541c -6.62  -3.95
iter:  15 19:36:04  -184.687858c -6.53  -4.04c
iter:  16 19:38:56  -184.687267c -6.68  -4.02c
iter:  17 19:41:48  -184.687347c -6.92  -4.02c
iter:  18 19:44:38  -184.687242c -6.99  -4.23c
iter:  19 19:47:24  -184.687228c -7.18  -4.33c
iter:  20 19:50:13  -184.687179c -7.17  -4.41c
iter:  21 19:53:02  -184.687253c -7.39  -4.49c
iter:  22 19:55:51  -184.687088c -7.52c -4.52c

Converged after 22 iterations.

Dipole moment: (-23.162006, 2.622376, -0.050653) |e|*Ang

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

Kinetic:       -340.255489
Potential:      +67.143590
External:        +0.000000
XC:             +94.526022
Entropy (-ST):   -3.451427
Local:           -4.375497
--------------------------
Free energy:   -186.412802
Extrapolated:  -184.687088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44399    1.41502
  0   476     -0.42295    1.32433
  0   477     -0.40867    1.25901
  0   478     -0.37992    1.12071

  1   475     -0.38470    1.14419
  1   476     -0.36179    1.03064
  1   477     -0.35729    1.00816
  1   478     -0.33917    0.91777


Fermi level: -0.35566

No gap

Forces in eV/Ang:
  0 Pd   -0.00348    0.01677   -0.01927
  1 Pd    0.02524    0.02726    0.00736
  2 Pd    0.02575    0.01933   -0.01281
  3 Pd    0.00616    0.00777   -0.00705
  4 Pd    0.00285    0.01155   -0.00284
  5 Au   -0.03762    0.03298    0.00601
  6 Au    0.02252   -0.01572    0.00553
  7 Pd    0.02106    0.00066    0.02483
  8 Pd    0.04175    0.00067    0.02249
  9 Au    0.03605   -0.01759   -0.00102
 10 Pd   -0.00060    0.02160   -0.01448
 11 Au   -0.02534   -0.02499   -0.00072
 12 Au   -0.01049   -0.00218    0.02507
 13 Pd   -0.00957    0.00288    0.00532
 14 Au   -0.01139   -0.02100    0.01152
 15 Pd    0.01454   -0.00876    0.01273
 16 Pd    0.00429   -0.03110    0.00381
 17 Pd   -0.00456   -0.01768   -0.00454
 18 Pd    0.00917   -0.02890   -0.01789
 19 Pd    0.00750   -0.01210   -0.00230
 20 Pd    0.01134   -0.00770    0.02917
 21 Pd   -0.00101   -0.01529    0.04135
 22 Pd    0.01815   -0.02855    0.02878
 23 Pd    0.02714   -0.00766    0.00065
 24 Pd   -0.01394   -0.02353    0.02875
 25 Pd    0.01242    0.00911    0.01159
 26 Pd    0.00220   -0.01430    0.04238
 27 Pd    0.01087    0.02321    0.01487
 28 Pd   -0.02792    0.02058   -0.02121
 29 Pd   -0.02477    0.00107    0.01499
 30 Au    0.00568    0.00231   -0.00792
 31 Au    0.00425   -0.00040    0.02802
 32 Pd   -0.00319    0.03079   -0.04351
 33 Au   -0.01535    0.00871   -0.01242
 34 Pd   -0.01877    0.02881   -0.04601
 35 Pd   -0.01304    0.01755   -0.01000
 36 Pd   -0.01145    0.01289    0.01809
 37 Pd   -0.00069    0.02543   -0.01429
 38 Pd   -0.02112    0.01898    0.01048
 39 Au    0.01038    0.02044   -0.02895
 40 Au   -0.02156   -0.01692   -0.03909
 41 Pd    0.01204   -0.00207    0.02394
 42 Pd   -0.02129    0.01356    0.01841
 43 Au   -0.02454   -0.00868    0.02059
 44 Pd    0.02400   -0.03038    0.01783
 45 Au    0.00401   -0.00911    0.00877
 46 Pd   -0.01281   -0.01900   -0.00453
 47 Pd   -0.00333    0.00299    0.00488
 48 Pd   -0.00943   -0.02793   -0.00251
 49 Pd    0.01892    0.00377   -0.00038
 50 Pd   -0.00241   -0.00506   -0.00059
 51 Pd   -0.01699   -0.00341   -0.00616
 52 Pd   -0.01469   -0.00204   -0.03317
 53 Pd   -0.02157   -0.00288    0.00570
 54 Au   -0.00512   -0.02205    0.00881
 55 Pd   -0.01061    0.00550    0.01995
 56 Pd    0.00480   -0.00482   -0.00617
 57 Pd   -0.00180    0.02502   -0.02813
 58 Pd    0.00422   -0.00319    0.00161
 59 Pd   -0.02059    0.00377   -0.00945
 60 Pd    0.03015   -0.00070    0.01515
 61 Pd    0.02181   -0.01034   -0.00483
 62 Pd   -0.00012    0.01988   -0.04657
 63 Pd   -0.00174    0.00927   -0.03057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706353   -0.010705    9.981917    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100191    2.442068    9.962767    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520261   -0.012220    9.970851    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949093    2.463617    9.923268    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397928    3.304967   12.257131    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.934733    0.820492   12.288975    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.526676    3.283620   12.260081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094209    0.798851   12.307116    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522741    1.607307   14.669228    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.965915    4.098028   14.658576    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365101    1.612778   14.646363    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.805044    4.109485   14.642365    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.252405    4.899649   17.113458    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789804    2.428575   16.991500    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.346740    4.911393   17.155600    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966044    2.447642   16.989977    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542545    4.943885    9.963299    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965884    7.383062    9.995789    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371581    4.948107    9.986961    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790732    7.382884   10.000204    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.184344    8.175123   12.318547    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796811    5.749665   12.311670    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379669    8.191273   12.307370    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972179    5.756374   12.300000    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374820    6.579390   14.625778    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794958    9.002568   14.623827    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231046    6.567697   14.633542    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.623593    9.008034   14.650834    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.406726   -0.010458   16.943778    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.668780    7.366959   16.946535    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.564516   -0.005078   17.078026    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.782600    7.381774   17.055647    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369890   -0.020434    9.922934    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.802179    2.473300    9.808397    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.894751   -0.024232    9.963944    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.302057    2.444085    9.976351    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.677364    3.268337   12.299451    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.311892    0.814418   12.289825    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230627    3.293303   12.263686    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.819577    0.830481   12.265597    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.235813    1.622427   14.645731    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634884    4.116741   14.637935    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712106    1.627235   14.619812    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.091064    4.101386   14.659254    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524110    4.949441   16.993939    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.105527    2.463351   17.118053    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702614    4.933752   16.990490    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291520    2.449100   16.969097    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222090    4.943958    9.997481    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.614855    7.365916    9.980129    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700015    4.918533   10.018646    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.142439    7.376104    9.970397    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.568220    8.177264   12.310021    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124603    5.737402   12.295602    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.048772    8.161295   12.292885    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.620403    5.722168   12.324281    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044791    6.560760   14.630540    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471567    8.989907   14.641807    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534634    6.575191   14.610397    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965647    8.997374   14.597166    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.669097   -0.004539   16.918055    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.926999    7.385834   16.919859    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869889   -0.018058   16.959840    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119665    7.366759   16.937372    ( 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 19:59:55  -185.120077  -2.87
iter:   2 20:02:40  -186.088077  -2.80  -2.49
iter:   3 20:05:29  -185.181477  -3.08  -2.25
iter:   4 20:08:11  -184.705420  -3.96  -2.50
iter:   5 20:10:58  -184.701464  -4.70  -3.21
iter:   6 20:13:44  -184.697257c -4.92  -3.29
iter:   7 20:16:32  -184.694720c -5.10  -3.41
iter:   8 20:19:18  -184.694328c -5.39  -3.55
iter:   9 20:22:00  -184.694832c -5.87  -3.65
iter:  10 20:24:31  -184.694096c -5.95  -3.68
iter:  11 20:27:06  -184.693898c -5.74  -3.64
iter:  12 20:29:44  -184.693651c -6.34  -3.96
iter:  13 20:32:23  -184.693548c -6.55  -4.02c
iter:  14 20:35:04  -184.693576c -6.80  -4.09c
iter:  15 20:37:32  -184.693679c -6.81  -4.18c
iter:  16 20:40:10  -184.693268c -6.89  -4.15c
iter:  17 20:42:48  -184.693313c -7.01  -4.12c
iter:  18 20:45:17  -184.693280c -7.07  -4.41c
iter:  19 20:47:41  -184.693259c -7.40c -4.51c

Converged after 19 iterations.

Dipole moment: (-23.438956, 2.259599, -0.047945) |e|*Ang

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

Kinetic:       -343.583922
Potential:      +69.888954
External:        +0.000000
XC:             +95.100198
Entropy (-ST):   -3.446748
Local:           -4.375115
--------------------------
Free energy:   -186.416633
Extrapolated:  -184.693259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44596    1.41517
  0   476     -0.42441    1.32221
  0   477     -0.41015    1.25691
  0   478     -0.38103    1.11667

  1   475     -0.38682    1.14510
  1   476     -0.36395    1.03179
  1   477     -0.35869    1.00552
  1   478     -0.34089    0.91669


Fermi level: -0.35759

No gap

Forces in eV/Ang:
  0 Pd    0.00773    0.00926    0.03443
  1 Pd    0.00178    0.01356    0.03662
  2 Pd    0.00152    0.00153    0.01313
  3 Pd    0.00378    0.00712    0.00454
  4 Pd   -0.00555    0.01455    0.00059
  5 Au    0.01280   -0.02505   -0.00059
  6 Au   -0.01955    0.02337    0.02250
  7 Pd   -0.02811   -0.01136    0.01384
  8 Pd    0.00049    0.00131   -0.00506
  9 Au   -0.03038    0.00879   -0.01143
 10 Pd    0.00761   -0.00852   -0.01812
 11 Au    0.02533   -0.00750   -0.01168
 12 Au   -0.00469   -0.00691   -0.00107
 13 Pd    0.00489   -0.01161   -0.00389
 14 Au   -0.00065   -0.00596   -0.00815
 15 Pd    0.01240   -0.01259    0.01432
 16 Pd   -0.00080   -0.01263    0.02506
 17 Pd   -0.00032   -0.00646    0.02201
 18 Pd    0.00954   -0.00746    0.00277
 19 Pd    0.01307   -0.00392    0.03989
 20 Pd   -0.00573   -0.01060    0.01243
 21 Pd    0.00645    0.01296    0.01019
 22 Pd    0.00133    0.00558    0.00066
 23 Pd    0.00227    0.01840   -0.00828
 24 Pd   -0.00516    0.01594   -0.00023
 25 Pd   -0.01359    0.00346   -0.01434
 26 Pd    0.00068    0.00227    0.00293
 27 Pd    0.01697   -0.01561   -0.00792
 28 Pd   -0.00817    0.00881   -0.02273
 29 Pd    0.00348   -0.00191    0.00583
 30 Au   -0.00380   -0.00197   -0.01694
 31 Au   -0.00421    0.00248    0.01208
 32 Pd   -0.00903    0.01329   -0.00162
 33 Au   -0.00399    0.00980    0.01309
 34 Pd   -0.00098    0.01194   -0.02362
 35 Pd    0.00277    0.02299    0.01652
 36 Pd   -0.00581    0.00464    0.00287
 37 Pd    0.02093   -0.01106   -0.02669
 38 Pd    0.02030    0.02597    0.01473
 39 Au   -0.01134   -0.02213   -0.02643
 40 Au    0.00831    0.00750   -0.01987
 41 Pd   -0.00612   -0.00684   -0.00243
 42 Pd   -0.01361   -0.02353   -0.00746
 43 Au    0.01228    0.00952   -0.00644
 44 Pd    0.00251   -0.01399   -0.00390
 45 Au   -0.00016   -0.00835   -0.01598
 46 Pd   -0.00366    0.00188   -0.01168
 47 Pd   -0.01411   -0.01250   -0.00873
 48 Pd    0.00219   -0.00473    0.01713
 49 Pd    0.00284   -0.00473    0.01514
 50 Pd   -0.01124   -0.00491    0.00419
 51 Pd   -0.01237   -0.01096    0.00617
 52 Pd    0.01570   -0.00558   -0.02640
 53 Pd    0.00057   -0.00596    0.00359
 54 Au   -0.00396    0.01610   -0.00593
 55 Pd   -0.01505   -0.00365    0.00160
 56 Pd    0.00051    0.00971    0.01326
 57 Pd   -0.00402   -0.01097   -0.02387
 58 Pd    0.00081    0.00965   -0.00874
 59 Pd    0.00474   -0.00998   -0.01343
 60 Pd    0.00765   -0.00269    0.01711
 61 Pd    0.00228    0.00780    0.00499
 62 Pd    0.00467    0.00423   -0.04857
 63 Pd    0.00178    0.00785   -0.04377

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.792    57.792   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    290.084   290.084   1.1% |
Hamiltonian:                                34.727     0.160   0.0% |
 Atomic:                                     4.456     2.675   0.0% |
  XC Correction:                             1.782     1.782   0.0% |
 Calculate atomic Hamiltonians:             22.962    22.962   0.1% |
 Communicate:                                0.013     0.013   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.088     0.088   0.0% |
 XC 3D grid:                                 7.047     7.047   0.0% |
LCAO initialization:                       273.790     0.410   0.0% |
 LCAO eigensolver:                          15.254     0.006   0.0% |
  Calculate projections:                     0.165     0.165   0.0% |
  DenseAtomicCorrection:                     0.151     0.151   0.0% |
  Distribute overlap matrix:                 3.757     3.757   0.0% |
  Orbital Layouts:                           2.320     2.320   0.0% |
  Potential matrix:                          8.706     8.706   0.0% |
  Sum over cells:                            0.149     0.149   0.0% |
 LCAO to grid:                             253.918   253.918   0.9% |
 Set positions (LCAO WFS):                   4.208     2.143   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.550     1.550   0.0% |
  ST tci:                                    0.416     0.416   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.958     0.958   0.0% |
Redistribute:                                0.085     0.085   0.0% |
SCF-cycle:                               26573.618   585.758   2.1% ||
 Davidson:                               23216.734  4419.055  16.2% |-----|
  Apply H:                                1871.613  1836.228   6.7% |--|
   HMM T:                                   35.385    35.385   0.1% |
  Subspace diag:                          3593.092     0.055   0.0% |
   calc_h_matrix:                         2538.944   704.394   2.6% ||
    Apply H:                              1834.550  1797.433   6.6% |--|
     HMM T:                                 37.117    37.117   0.1% |
   diagonalize:                             97.399    97.399   0.4% |
   rotate_psi:                             956.694   956.694   3.5% ||
  calc. matrices:                         8019.096  4326.946  15.8% |-----|
   Apply H:                               3692.150  3621.388  13.2% |----|
    HMM T:                                  70.762    70.762   0.3% |
  diagonalize:                            3465.246  3465.246  12.7% |----|
  rotate_psi:                             1848.633  1848.633   6.8% |--|
 Density:                                 1864.104     0.013   0.0% |
  Atomic density matrices:                   4.708     4.708   0.0% |
  Mix:                                     737.334   737.334   2.7% ||
  Multipole moments:                         0.223     0.223   0.0% |
  Pseudo density:                         1121.826  1121.814   4.1% |-|
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                              833.648     4.217   0.0% |
  Atomic:                                   87.435    42.672   0.2% |
   XC Correction:                           44.763    44.763   0.2% |
  Calculate atomic Hamiltonians:           564.310   564.310   2.1% ||
  Communicate:                               0.166     0.166   0.0% |
  Poisson:                                   2.034     2.034   0.0% |
  XC 3D grid:                              175.486   175.486   0.6% |
 Orthonormalize:                            73.375     0.004   0.0% |
  calc_s_matrix:                            12.905    12.905   0.0% |
  inverse-cholesky:                          1.302     1.302   0.0% |
  projections:                              40.529    40.529   0.1% |
  rotate_psi_s:                             18.636    18.636   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     110.290   110.290   0.4% |
-------------------------------------------------------------------
Total:                                             27341.347 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 20:48:27 2023
